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/cc-pVTZ

	hartrees
Energy at 0K	-210.343642
Energy at 298.15K	-210.352224
HF Energy	-210.343642
Nuclear repulsion energy	130.464940

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3703	15.93
2	A'	3411	3363	3.53
3	A'	2989	2947	41.57
4	A'	2895	2855	76.16
5	A'	1635	1612	17.70
6	A'	1488	1468	2.02
7	A'	1467	1446	2.03
8	A'	1417	1397	1.32
9	A'	1334	1315	2.74
10	A'	1221	1204	49.95
11	A'	1070	1055	5.35
12	A'	1016	1002	93.36
13	A'	986	973	22.50
14	A'	832	821	176.35
15	A'	457	451	15.89
16	A'	275	272	0.77
17	A"	3493	3444	0.34
18	A"	3031	2988	41.05
19	A"	2923	2882	63.96
20	A"	1355	1336	0.10
21	A"	1285	1267	1.39
22	A"	1180	1164	0.75
23	A"	987	973	0.11
24	A"	778	767	0.04
25	A"	285	281	65.59
26	A"	232	228	72.51
27	A"	130	128	7.57

Unscaled Zero Point Vibrational Energy (zpe) 20962.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 20669.5 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/cc-pVTZ

A	B	C
0.93955	0.12793	0.11978

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.264	1.422	0.000
C2	0.048	0.768	0.000
C3	0.000	-0.760	0.000
O4	1.342	-1.255	0.000
H5	-1.799	1.126	0.813
H6	-1.799	1.126	-0.813
H7	0.609	1.106	-0.879
H8	0.609	1.106	0.879
H9	-0.554	-1.105	-0.890
H10	-0.554	-1.105	0.890
H11	1.306	-2.219	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4662	2.5217	3.7368	1.0175	1.0175	2.0927	2.0927	2.7722	2.7722	4.4569
C2	1.4662		1.5286	2.4020	2.0499	2.0499	1.0958	1.0958	2.1596	2.1596	3.2411
C3	2.5217	1.5286		1.4310	2.7302	2.7302	2.1502	2.1502	1.1039	1.1039	1.9584
O4	3.7368	2.4020	1.4310		4.0251	4.0251	2.6243	2.6243	2.1001	2.1001	0.9641
H5	1.0175	2.0499	2.7302	4.0251		1.6259	2.9430	2.4087	3.0708	2.5564	4.6360
H6	1.0175	2.0499	2.7302	4.0251	1.6259		2.4087	2.9430	2.5564	3.0708	4.6360
H7	2.0927	1.0958	2.1502	2.6243	2.9430	2.4087		1.7585	2.4977	3.0610	3.5090
H8	2.0927	1.0958	2.1502	2.6243	2.4087	2.9430	1.7585		3.0610	2.4977	3.5090
H9	2.7722	2.1596	1.1039	2.1001	3.0708	2.5564	2.4977	3.0610		1.7806	2.3436
H10	2.7722	2.1596	1.1039	2.1001	2.5564	3.0708	3.0610	2.4977	1.7806		2.3436
H11	4.4569	3.2411	1.9584	0.9641	4.6360	4.6360	3.5090	3.5090	2.3436	2.3436

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.086	N1	C2	H7	108.832
N1	C2	H8	108.832	C2	N1	H5	110.947
C2	N1	H6	110.947	C2	C3	O4	108.606
C2	C3	H9	108.770	C2	C3	H10	108.770
C3	C2	H7	108.599	C3	C2	H8	108.599
C3	O4	H11	109.345	O4	C3	H9	111.739
O4	C3	H10	111.739	H5	N1	H6	107.259
H7	C2	H8	106.564	H9	C3	H10	107.138

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.297
2	C	-0.063
3	C	0.030
4	O	-0.323
5	H	0.118
6	H	0.118
7	H	0.082
8	H	0.082
9	H	0.031
10	H	0.031
11	H	0.192

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

	x	y	z	Total
	-1.370	-2.032	0.000	2.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.573	0.793	0.000
y	0.793	-25.927	0.000
z	0.000	0.000	-24.505

Traceless
	x	y	z
x	-1.357	0.793	0.000
y	0.793	-0.388	0.000
z	0.000	0.000	1.745

Polar
3z²-r²	3.490
x²-y²	-0.646
xy	0.793
xz	0.000
yz	0.000

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

	x	y	z
x	6.265	-0.534	0.000
y	-0.534	6.317	0.000
z	0.000	0.000	5.307

<r²> (average value of r²) Å²

<r²>	101.753
(<r²>)^1/2	10.087

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-210.345398
Energy at 298.15K	-210.354070
HF Energy	-210.345398
Nuclear repulsion energy	132.989941

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3712	21.44
2	A	3493	3444	0.75
3	A	3411	3363	2.76
4	A	3019	2976	39.93
5	A	2980	2938	61.11
6	A	2934	2893	60.27
7	A	2901	2861	76.93
8	A	1637	1614	18.33
9	A	1478	1458	3.86
10	A	1446	1426	2.22
11	A	1405	1385	1.55
12	A	1368	1349	0.69
13	A	1354	1335	10.02
14	A	1269	1251	32.47
15	A	1225	1208	12.35
16	A	1138	1122	4.92
17	A	1102	1087	8.16
18	A	1040	1026	75.29
19	A	986	973	14.71
20	A	898	886	131.59
21	A	840	828	48.69
22	A	808	796	29.00
23	A	496	489	17.11
24	A	337	332	23.70
25	A	259	256	23.06
26	A	213	210	89.67
27	A	159	157	16.27

Unscaled Zero Point Vibrational Energy (zpe) 20980.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 20686.4 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/cc-pVTZ

A	B	C
0.49787	0.17457	0.14703

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.550	-0.530	0.075
C2	-0.688	0.596	-0.296
C3	0.722	0.571	0.287
O4	1.375	-0.608	-0.204
H5	-1.685	-0.535	1.084
H6	-1.057	-1.393	-0.142
H7	-1.176	1.530	0.008
H8	-0.609	0.618	-1.390
H9	1.270	1.479	-0.015
H10	0.665	0.556	1.389
H11	2.231	-0.681	0.232

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4660	2.5335	2.9393	1.0179	1.0172	2.0953	2.0857	3.4635	2.7953	3.7873
C2	1.4660		1.5263	2.3909	2.0437	2.0295	1.0969	1.0970	2.1661	2.1614	3.2302
C3	2.5335	1.5263		1.4344	2.7657	2.6846	2.1454	2.1416	1.1030	1.1030	1.9616
O4	2.9393	2.3909	1.4344		3.3205	2.5566	3.3359	2.6169	2.0985	2.0966	0.9636
H5	1.0179	2.0437	2.7657	3.3205		1.6225	2.3837	2.9337	3.7408	2.6088	4.0099
H6	1.0172	2.0295	2.6846	2.5566	1.6225		2.9301	2.4095	3.6989	3.0183	3.3853
H7	2.0953	1.0969	2.1454	3.3359	2.3837	2.9301		1.7629	2.4468	2.4994	4.0685
H8	2.0857	1.0970	2.1416	2.6169	2.9337	2.4095	1.7629		2.4821	3.0575	3.5197
H9	3.4635	2.1661	1.1030	2.0985	3.7408	3.6989	2.4468	2.4821		1.7855	2.3776
H10	2.7953	2.1614	1.1030	2.0966	2.6088	3.0183	2.4994	3.0575	1.7855		2.3065
H11	3.7873	3.2302	1.9616	0.9636	4.0099	3.3853	4.0685	3.5197	2.3776	2.3065

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.738	N1	C2	H7	108.889
N1	C2	H8	108.239	C2	N1	H5	110.286
C2	N1	H6	109.200	C2	C3	O4	107.889
C2	C3	H9	109.499	C2	C3	H10	109.071
C3	C2	H7	108.594	C3	C2	H8	108.140
C3	O4	H11	109.188	O4	C3	H9	111.383
O4	C3	H10	111.311	H5	N1	H6	106.628
H7	C2	H8	106.896	H9	C3	H10	107.661

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.297
2	C	-0.055
3	C	0.033
4	O	-0.329
5	H	0.111
6	H	0.128
7	H	0.072
8	H	0.074
9	H	0.038
10	H	0.031
11	H	0.193

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

	x	y	z	Total
	1.723	0.659	1.620	2.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.401	-0.627	0.022
y	-0.627	-24.911	-0.924
z	0.022	-0.924	-25.003

Traceless
	x	y	z
x	-1.445	-0.627	0.022
y	-0.627	0.791	-0.924
z	0.022	-0.924	0.654

Polar
3z²-r²	1.307
x²-y²	-1.490
xy	-0.627
xz	0.022
yz	-0.924

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

	x	y	z
x	6.440	0.141	0.059
y	0.141	5.955	-0.034
z	0.059	-0.034	5.484

<r²> (average value of r²) Å²

<r²>	89.974
(<r²>)^1/2	9.485

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-210.348898
Energy at 298.15K	-210.357945
HF Energy	-210.348898
Nuclear repulsion energy	134.126181

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3563	59.79
2	A	3523	3474	0.96
3	A	3434	3386	0.38
4	A	3021	2979	48.13
5	A	3011	2969	37.33
6	A	2918	2877	93.34
7	A	2878	2838	82.55
8	A	1626	1604	23.53
9	A	1481	1460	0.32
10	A	1465	1444	5.95
11	A	1416	1397	77.52
12	A	1374	1355	7.30
13	A	1342	1323	4.78
14	A	1297	1279	2.39
15	A	1228	1211	23.91
16	A	1165	1148	8.89
17	A	1069	1054	36.56
18	A	1028	1014	45.37
19	A	985	971	9.17
20	A	908	895	53.86
21	A	853	841	12.30
22	A	797	786	80.56
23	A	563	555	102.27
24	A	525	517	12.78
25	A	316	312	0.53
26	A	257	254	12.10
27	A	174	172	6.51

Unscaled Zero Point Vibrational Energy (zpe) 21133.3 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 20837.4 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/cc-pVTZ

A	B	C
0.47749	0.18712	0.15276

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.361	-0.569	0.118
C2	-0.638	0.657	-0.269
C3	0.791	0.560	0.265
O4	1.414	-0.641	-0.166
H5	-1.649	-0.516	1.092
H6	-2.206	-0.681	-0.432
H7	-1.108	1.590	0.082
H8	-0.604	0.689	-1.363
H9	1.392	1.400	-0.101
H10	0.772	0.622	1.369
H11	0.704	-1.303	-0.118

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4748	2.4347	2.7911	1.0165	1.0143	2.1738	2.0857	3.3916	2.7447	2.2048
C2	1.4748		1.5284	2.4302	2.0615	2.0674	1.1025	1.0954	2.1679	2.1617	2.3804
C3	2.4347	1.5284		1.4204	2.7918	3.3176	2.1677	2.1481	1.0957	1.1063	1.9049
O4	2.7911	2.4302	1.4204		3.3137	3.6302	3.3764	2.6973	2.0420	2.0897	0.9728
H5	1.0165	2.0615	2.7918	3.3137		1.6311	2.3975	2.9278	3.7868	2.6892	2.7602
H6	1.0143	2.0674	3.3176	3.6302	1.6311		2.5742	2.3040	4.1691	3.7162	2.9922
H7	2.1738	1.1025	2.1677	3.3764	2.3975	2.5742		1.7767	2.5135	2.4751	3.4199
H8	2.0857	1.0954	2.1481	2.6973	2.9278	2.3040	1.7767		2.4661	3.0604	2.6891
H9	3.3916	2.1679	1.0957	2.0420	3.7868	4.1691	2.5135	2.4661		1.7756	2.7899
H10	2.7447	2.1617	1.1063	2.0897	2.6892	3.7162	2.4751	3.0604	1.7756		2.4344
H11	2.2048	2.3804	1.9049	0.9728	2.7602	2.9922	3.4199	2.6891	2.7899	2.4344

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.398	N1	C2	H7	114.024
N1	C2	H8	107.650	C2	N1	H5	110.300
C2	N1	H6	111.119	C2	C3	O4	111.012
C2	C3	H9	110.563	C2	C3	H10	109.157
C3	C2	H7	110.229	C3	C2	H8	108.577
C3	O4	H11	103.787	O4	C3	H9	107.662
O4	C3	H10	110.994	H5	N1	H6	106.638
H7	C2	H8	107.812	H9	C3	H10	107.383

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.310
2	C	-0.083
3	C	0.075
4	O	-0.358
5	H	0.127
6	H	0.130
7	H	0.054
8	H	0.079
9	H	0.062
10	H	0.026
11	H	0.198

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

	x	y	z	Total
	-2.768	0.989	0.516	2.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.326	1.984	0.282
y	1.984	-25.641	-0.287
z	0.282	-0.287	-24.676

Traceless
	x	y	z
x	-1.168	1.984	0.282
y	1.984	-0.140	-0.287
z	0.282	-0.287	1.308

Polar
3z²-r²	2.616
x²-y²	-0.685
xy	1.984
xz	0.282
yz	-0.287

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

	x	y	z
x	6.396	0.156	0.032
y	0.156	5.995	0.063
z	0.032	0.063	5.438

<r²> (average value of r²) Å²

<r²>	87.449
(<r²>)^1/2	9.351

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)

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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B97D3/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)