CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	no	C1 OH out	¹A
1	3	yes	C1 OH in	¹A

Conformer 1 (CS)

Jump to S1C2 S1C3

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.350382
Energy at 298.15K	-210.358920
HF Energy	-210.350382
Nuclear repulsion energy	130.373504

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3696	19.34
2	A'	3421	3369	3.89
3	A'	2990	2944	37.67
4	A'	2906	2861	72.00
5	A'	1633	1608	18.92
6	A'	1484	1462	2.48
7	A'	1464	1442	1.83
8	A'	1410	1388	1.12
9	A'	1332	1312	3.70
10	A'	1216	1197	39.38
11	A'	1064	1048	7.10
12	A'	1006	990	98.27
13	A'	982	967	26.82
14	A'	809	797	162.43
15	A'	455	448	17.05
16	A'	276	272	0.74
17	A"	3503	3450	0.09
18	A"	3033	2987	36.81
19	A"	2935	2890	51.97
20	A"	1351	1331	0.04
21	A"	1284	1265	1.32
22	A"	1178	1160	0.62
23	A"	983	968	0.02
24	A"	774	762	0.01
25	A"	273	268	65.20
26	A"	228	224	69.18
27	A"	125	123	9.52

Unscaled Zero Point Vibrational Energy (zpe) 20933.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20613.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.93989	0.12765	0.11956

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.267	1.419	0.000
C2	0.046	0.768	0.000
C3	0.000	-0.760	0.000
O4	1.346	-1.255	0.000
H5	-1.806	1.138	0.815
H6	-1.806	1.138	-0.815
H7	0.605	1.108	-0.879
H8	0.605	1.108	0.879
H9	-0.547	-1.110	-0.891
H10	-0.547	-1.110	0.891
H11	1.318	-2.219	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4655	2.5202	3.7386	1.0167	1.0167	2.0911	2.0911	2.7759	2.7759	4.4622
C2	1.4655		1.5288	2.4048	2.0571	2.0571	1.0956	1.0956	2.1619	2.1619	3.2463
C3	2.5202	1.5288		1.4345	2.7438	2.7438	2.1511	2.1511	1.1027	1.1027	1.9657
O4	3.7386	2.4048	1.4345		4.0407	4.0407	2.6279	2.6279	2.0979	2.0979	0.9644
H5	1.0167	2.0571	2.7438	4.0407		1.6309	2.9466	2.4113	3.0903	2.5775	4.6572
H6	1.0167	2.0571	2.7438	4.0407	1.6309		2.4113	2.9466	2.5775	3.0903	4.6572
H7	2.0911	1.0956	2.1511	2.6279	2.9466	2.4113		1.7587	2.4991	3.0626	3.5139
H8	2.0911	1.0956	2.1511	2.6279	2.4113	2.9466	1.7587		3.0626	2.4991	3.5139
H9	2.7759	2.1619	1.1027	2.0979	3.0903	2.5775	2.4991	3.0626		1.7821	2.3454
H10	2.7759	2.1619	1.1027	2.0979	2.5775	3.0903	3.0626	2.4991	1.7821		2.3454
H11	4.4622	3.2463	1.9657	0.9644	4.6572	4.6572	3.5139	3.5139	2.3454	2.3454

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.619	N1	C2	H7	108.607
N1	C2	H8	108.607	C2	N1	H5	110.631
C2	N1	H6	110.631	C2	C3	O4	108.450
C2	C3	H9	109.407	C2	C3	H10	109.407
C3	C2	H7	108.981	C3	C2	H8	108.981
C3	O4	H11	108.466	O4	C3	H9	110.876
O4	C3	H10	110.876	H5	N1	H6	106.647
H7	C2	H8	106.760	H9	C3	H10	107.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.418
2	C	0.127
3	C	0.039
4	O	-0.455
5	H	0.030
6	H	0.030
7	H	0.146
8	H	0.146
9	H	0.132
10	H	0.132
11	H	0.092

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.402	-2.006	0.000	2.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.321	1.039	0.000
y	1.039	-26.533	0.000
z	0.000	0.000	-24.780

Traceless
	x	y	z
x	-1.665	1.039	0.000
y	1.039	-0.482	0.000
z	0.000	0.000	2.148

Polar
3z²-r²	4.295
x²-y²	-0.788
xy	1.039
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.089	-0.620	0.000
y	-0.620	7.246	0.000
z	0.000	0.000	5.910

<r²> (average value of r²) Å²

<r²>	102.298
(<r²>)^1/2	10.114

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.352018
Energy at 298.15K	-210.360678
HF Energy	-210.352018
Nuclear repulsion energy	132.786073

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3704	25.54
2	A	3503	3449	1.73
3	A	3420	3368	2.58
4	A	3021	2974	36.00
5	A	2981	2935	59.10
6	A	2942	2897	49.57
7	A	2909	2865	73.50
8	A	1634	1609	19.37
9	A	1474	1451	4.65
10	A	1445	1423	2.56
11	A	1399	1378	1.51
12	A	1365	1344	0.59
13	A	1354	1333	10.95
14	A	1266	1247	28.21
15	A	1222	1203	12.78
16	A	1136	1118	3.59
17	A	1094	1077	4.88
18	A	1038	1022	73.55
19	A	983	968	18.27
20	A	882	869	100.35
21	A	836	823	62.19
22	A	802	790	34.06
23	A	493	486	16.14
24	A	335	330	23.82
25	A	258	254	23.14
26	A	220	216	88.41
27	A	156	153	17.98

Unscaled Zero Point Vibrational Energy (zpe) 20963.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20642.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.50071	0.17272	0.14602

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.558	-0.524	0.077
C2	-0.687	0.593	-0.299
C3	0.721	0.568	0.288
O4	1.386	-0.608	-0.200
H5	-1.698	-0.534	1.084
H6	-1.097	-1.399	-0.156
H7	-1.170	1.531	-0.001
H8	-0.606	0.607	-1.393
H9	1.267	1.477	-0.015
H10	0.666	0.550	1.389
H11	2.251	-0.669	0.221

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4651	2.5365	2.9584	1.0172	1.0165	2.0928	2.0840	3.4628	2.7966	3.8145
C2	1.4651		1.5260	2.3975	2.0507	2.0389	1.0968	1.0966	2.1632	2.1636	3.2389
C3	2.5365	1.5260		1.4369	2.7754	2.7160	2.1419	2.1426	1.1022	1.1022	1.9680
O4	2.9584	2.3975	1.4369		3.3420	2.6067	3.3390	2.6206	2.0964	2.0944	0.9638
H5	1.0172	2.0507	2.7754	3.3420		1.6274	2.3921	2.9373	3.7473	2.6185	4.0446
H6	1.0165	2.0389	2.7160	2.6067	1.6274		2.9356	2.4074	3.7257	3.0489	3.4476
H7	2.0928	1.0968	2.1419	3.3390	2.3921	2.9356		1.7628	2.4374	2.5030	4.0729
H8	2.0840	1.0966	2.1426	2.6206	2.9373	2.4074	1.7628		2.4827	3.0594	3.5205
H9	3.4628	2.1632	1.1022	2.0964	3.7473	3.7257	2.4374	2.4827		1.7864	2.3717
H10	2.7966	2.1636	1.1022	2.0944	2.6185	3.0489	2.5030	3.0594	1.7864		2.3156
H11	3.8145	3.2389	1.9680	0.9638	4.0446	3.4476	4.0729	3.5205	2.3717	2.3156

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.973	N1	C2	H7	108.695
N1	C2	H8	108.016	C2	N1	H5	110.089
C2	N1	H6	109.148	C2	C3	O4	107.995
C2	C3	H9	109.734	C2	C3	H10	109.761
C3	C2	H7	108.391	C3	C2	H8	108.451
C3	O4	H11	108.518	O4	C3	H9	110.621
O4	C3	H10	110.459	H5	N1	H6	106.296
H7	C2	H8	106.965	H9	C3	H10	108.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.414
2	C	0.108
3	C	0.034
4	O	-0.430
5	H	0.031
6	H	0.062
7	H	0.126
8	H	0.145
9	H	0.123
10	H	0.140
11	H	0.076

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.708	0.803	1.603	2.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.111	-0.444	0.036
y	-0.444	-25.307	-0.899
z	0.036	-0.899	-25.353

Traceless
	x	y	z
x	-1.781	-0.444	0.036
y	-0.444	0.925	-0.899
z	0.036	-0.899	0.856

Polar
3z²-r²	1.712
x²-y²	-1.804
xy	-0.444
xz	0.036
yz	-0.899

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.388	0.188	0.110
y	0.188	6.655	-0.047
z	0.110	-0.047	6.168

<r²> (average value of r²) Å²

<r²>	90.772
(<r²>)^1/2	9.527

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.355017
Energy at 298.15K	-210.363986
HF Energy	-210.355017
Nuclear repulsion energy	133.884452

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3572	58.17
2	A	3527	3473	2.52
3	A	3439	3386	0.71
4	A	3024	2978	43.82
5	A	3015	2969	32.31
6	A	2919	2875	91.53
7	A	2889	2845	73.31
8	A	1625	1600	24.71
9	A	1475	1453	0.84
10	A	1464	1442	5.21
11	A	1405	1384	58.14
12	A	1372	1351	9.76
13	A	1334	1313	5.22
14	A	1295	1275	3.23
15	A	1224	1205	24.20
16	A	1159	1141	9.09
17	A	1066	1050	32.70
18	A	1024	1008	54.48
19	A	982	967	9.21
20	A	901	887	49.77
21	A	850	837	13.40
22	A	790	777	82.24
23	A	539	530	74.39
24	A	511	504	39.49
25	A	312	307	0.60
26	A	251	247	10.96
27	A	155	152	6.50

Unscaled Zero Point Vibrational Energy (zpe) 21086.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20763.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.48055	0.18459	0.15162

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.373	-0.567	0.119
C2	-0.640	0.650	-0.274
C3	0.785	0.560	0.270
O4	1.430	-0.632	-0.167
H5	-1.659	-0.516	1.093
H6	-2.215	-0.684	-0.434
H7	-1.107	1.587	0.070
H8	-0.601	0.676	-1.368
H9	1.382	1.406	-0.084
H10	0.759	0.606	1.374
H11	0.741	-1.315	-0.120

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4743	2.4388	2.8183	1.0162	1.0141	2.1709	2.0862	3.3952	2.7378	2.2554
C2	1.4743		1.5271	2.4368	2.0653	2.0707	1.1022	1.0952	2.1670	2.1617	2.4070
C3	2.4388	1.5271		1.4235	2.7936	3.3227	2.1619	2.1484	1.0952	1.1052	1.9158
O4	2.8183	2.4368	1.4235		3.3378	3.6553	3.3787	2.6978	2.0402	2.0866	0.9718
H5	1.0162	2.0653	2.7936	3.3378		1.6333	2.4021	2.9316	3.7853	2.6802	2.8054
H6	1.0141	2.0707	3.3227	3.6553	1.6333		2.5766	2.3082	4.1753	3.7117	3.0392
H7	2.1709	1.1022	2.1619	3.3787	2.4021	2.5766		1.7766	2.5008	2.4786	3.4462
H8	2.0862	1.0952	2.1484	2.6978	2.9316	2.3082	1.7766		2.4728	3.0614	2.7063
H9	3.3952	2.1670	1.0952	2.0402	3.7853	4.1753	2.5008	2.4728		1.7762	2.7966
H10	2.7378	2.1617	1.1052	2.0866	2.6802	3.7117	2.4786	3.0614	1.7762		2.4337
H11	2.2554	2.4070	1.9158	0.9718	2.8054	3.0392	3.4462	2.7063	2.7966	2.4337

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.675	N1	C2	H7	114.043
N1	C2	H8	107.646	C2	N1	H5	110.700
C2	N1	H6	111.290	C2	C3	O4	111.303
C2	C3	H9	110.372	C2	C3	H10	109.365
C3	C2	H7	109.553	C3	C2	H8	108.912
C3	O4	H11	104.642	O4	C3	H9	107.486
O4	C3	H10	110.582	H5	N1	H6	107.125
H7	C2	H8	107.893	H9	C3	H10	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.294
2	C	0.063
3	C	0.061
4	O	-0.543
5	H	0.019
6	H	0.007
7	H	0.147
8	H	0.132
9	H	0.168
10	H	0.077
11	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.735	1.103	0.539	2.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.993	2.022	0.430
y	2.022	-26.027	-0.305
z	0.430	-0.305	-24.994

Traceless
	x	y	z
x	-1.483	2.022	0.430
y	2.022	-0.033	-0.305
z	0.430	-0.305	1.516

Polar
3z²-r²	3.032
x²-y²	-0.966
xy	2.022
xz	0.430
yz	-0.305

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.108	0.033	-0.005
y	0.033	6.809	0.094
z	-0.005	0.094	6.078

<r²> (average value of r²) Å²

<r²>	88.245
(<r²>)^1/2	9.394

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)