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/TZVP

	hartrees
Energy at 0K	-210.341426
Energy at 298.15K	-210.350019
HF Energy	-210.341426
Nuclear repulsion energy	130.318776

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3697	15.52
2	A'	3423	3374	2.28
3	A'	2997	2954	38.96
4	A'	2900	2858	78.01
5	A'	1643	1619	23.37
6	A'	1490	1468	2.88
7	A'	1466	1445	2.28
8	A'	1422	1401	1.62
9	A'	1343	1323	2.99
10	A'	1221	1203	49.01
11	A'	1067	1052	6.30
12	A'	1006	992	90.90
13	A'	983	969	26.23
14	A'	811	799	194.16
15	A'	457	451	18.46
16	A'	278	274	1.10
17	A"	3509	3459	0.16
18	A"	3041	2997	39.64
19	A"	2930	2888	67.65
20	A"	1358	1338	0.03
21	A"	1289	1271	1.52
22	A"	1184	1167	0.61
23	A"	991	976	0.12
24	A"	786	775	0.25
25	A"	294	290	73.98
26	A"	234	231	86.61
27	A"	132	130	9.14

Unscaled Zero Point Vibrational Energy (zpe) 21001.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 20699.2 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/TZVP

A	B	C
0.93884	0.12757	0.11950

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.265	1.421	0.000
C2	0.048	0.769	0.000
C3	0.000	-0.760	0.000
O4	1.345	-1.257	0.000
H5	-1.803	1.142	0.817
H6	-1.803	1.142	-0.817
H7	0.606	1.108	-0.880
H8	0.606	1.108	0.880
H9	-0.553	-1.106	-0.892
H10	-0.553	-1.106	0.892
H11	1.309	-2.223	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4656	2.5212	3.7398	1.0176	1.0176	2.0917	2.0917	2.7721	2.7721	4.4609
C2	1.4656		1.5297	2.4061	2.0577	2.0577	1.0965	1.0965	2.1608	2.1608	3.2464
C3	2.5212	1.5297		1.4342	2.7460	2.7460	2.1522	2.1522	1.1048	1.1048	1.9627
O4	3.7398	2.4061	1.4342		4.0425	4.0425	2.6296	2.6296	2.1028	2.1028	0.9658
H5	1.0176	2.0577	2.7460	4.0425		1.6349	2.9481	2.4109	3.0885	2.5734	4.6561
H6	1.0176	2.0577	2.7460	4.0425	1.6349		2.4109	2.9481	2.5734	3.0885	4.6561
H7	2.0917	1.0965	2.1522	2.6296	2.9481	2.4109		1.7607	2.4986	3.0633	3.5156
H8	2.0917	1.0965	2.1522	2.6296	2.4109	2.9481	1.7607		3.0633	2.4986	3.5156
H9	2.7721	2.1608	1.1048	2.1028	3.0885	2.5734	2.4986	3.0633		1.7837	2.3475
H10	2.7721	2.1608	1.1048	2.1028	2.5734	3.0885	3.0633	2.4986	1.7837		2.3475
H11	4.4609	3.2464	1.9627	0.9658	4.6561	4.6561	3.5156	3.5156	2.3475	2.3475

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.631	N1	C2	H7	108.601
N1	C2	H8	108.601	C2	N1	H5	110.622
C2	N1	H6	110.622	C2	C3	O4	108.505
C2	C3	H9	109.149	C2	C3	H10	109.149
C3	C2	H7	108.957	C3	C2	H8	108.957
C3	O4	H11	108.144	O4	C3	H9	111.171
O4	C3	H10	111.171	H5	N1	H6	106.895
H7	C2	H8	106.814	H9	C3	H10	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.398
2	C	-0.123
3	C	-0.131
4	O	-0.364
5	H	0.187
6	H	0.187
7	H	0.115
8	H	0.115
9	H	0.075
10	H	0.075
11	H	0.261

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

	x	y	z	Total
	-1.536	-2.218	0.000	2.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.981	0.905	0.000
y	0.905	-26.289	0.000
z	0.000	0.000	-24.578

Traceless
	x	y	z
x	-1.547	0.905	0.000
y	0.905	-0.510	0.000
z	0.000	0.000	2.057

Polar
3z²-r²	4.114
x²-y²	-0.692
xy	0.905
xz	0.000
yz	0.000

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

	x	y	z
x	6.122	-0.533	0.000
y	-0.533	6.166	0.000
z	0.000	0.000	5.274

<r²> (average value of r²) Å²

<r²>	102.183
(<r²>)^1/2	10.109

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-210.343220
Energy at 298.15K	-210.351925
HF Energy	-210.343220
Nuclear repulsion energy	132.793271

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3708	21.64
2	A	3505	3454	0.98
3	A	3419	3370	2.11
4	A	3025	2982	39.69
5	A	2985	2942	58.69
6	A	2938	2896	63.91
7	A	2905	2863	77.55
8	A	1644	1621	24.23
9	A	1481	1459	4.90
10	A	1445	1424	3.37
11	A	1405	1385	1.81
12	A	1372	1352	0.46
13	A	1363	1344	11.76
14	A	1271	1253	29.56
15	A	1227	1209	12.41
16	A	1140	1124	6.35
17	A	1100	1084	7.73
18	A	1037	1022	71.95
19	A	987	972	15.72
20	A	889	876	124.35
21	A	839	827	63.85
22	A	807	795	41.15
23	A	497	490	20.07
24	A	344	339	32.56
25	A	268	264	23.52
26	A	228	225	104.67
27	A	159	157	21.39

Unscaled Zero Point Vibrational Energy (zpe) 21019.1 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 20716.4 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/TZVP

A	B	C
0.49784	0.17365	0.14633

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.553	-0.527	0.077
C2	-0.689	0.595	-0.296
C3	0.724	0.572	0.285
O4	1.380	-0.611	-0.201
H5	-1.688	-0.541	1.086
H6	-1.084	-1.398	-0.162
H7	-1.173	1.531	0.010
H8	-0.613	0.619	-1.391
H9	1.269	1.480	-0.026
H10	0.669	0.564	1.388
H11	2.242	-0.675	0.228

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4648	2.5368	2.9477	1.0184	1.0176	2.0942	2.0860	3.4647	2.8013	3.8017
C2	1.4648		1.5272	2.3964	2.0494	2.0358	1.0981	1.0976	2.1652	2.1631	3.2371
C3	2.5368	1.5272		1.4371	2.7743	2.7105	2.1438	2.1441	1.1040	1.1042	1.9659
O4	2.9477	2.3964	1.4371		3.3277	2.5870	3.3400	2.6275	2.1014	2.0994	0.9651
H5	1.0184	2.0494	2.7743	3.3277		1.6302	2.3913	2.9388	3.7503	2.6206	4.0252
H6	1.0176	2.0358	2.7105	2.5870	1.6302		2.9354	2.4078	3.7198	3.0535	3.4265
H7	2.0942	1.0981	2.1438	3.3400	2.3913	2.9354		1.7630	2.4432	2.4960	4.0725
H8	2.0860	1.0976	2.1441	2.6275	2.9388	2.4078	1.7630		2.4793	3.0606	3.5287
H9	3.4647	2.1652	1.1040	2.1014	3.7503	3.7198	2.4432	2.4793		1.7882	2.3786
H10	2.8013	2.1631	1.1042	2.0994	2.6206	3.0535	2.4960	3.0606	1.7882		2.3139
H11	3.8017	3.2371	1.9659	0.9651	4.0252	3.4265	4.0725	3.5287	2.3786	2.3139

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.946	N1	C2	H7	108.752
N1	C2	H8	108.135	C2	N1	H5	109.938
C2	N1	H6	108.855	C2	C3	O4	107.846
C2	C3	H9	109.701	C2	C3	H10	109.529
C3	C2	H7	108.387	C3	C2	H8	108.437
C3	O4	H11	108.229	O4	C3	H9	110.891
O4	C3	H10	110.720	H5	N1	H6	106.395
H7	C2	H8	106.822	H9	C3	H10	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.395
2	C	-0.134
3	C	-0.125
4	O	-0.377
5	H	0.179
6	H	0.202
7	H	0.106
8	H	0.113
9	H	0.085
10	H	0.082
11	H	0.263

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

	x	y	z	Total
	1.891	0.775	1.754	2.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.849	-0.444	0.023
y	-0.444	-25.040	-1.001
z	0.023	-1.001	-25.147

Traceless
	x	y	z
x	-1.755	-0.444	0.023
y	-0.444	0.958	-1.001
z	0.023	-1.001	0.797

Polar
3z²-r²	1.595
x²-y²	-1.809
xy	-0.444
xz	0.023
yz	-1.001

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

	x	y	z
x	6.294	0.131	0.028
y	0.131	5.870	-0.020
z	0.028	-0.020	5.415

<r²> (average value of r²) Å²

<r²>	90.466
(<r²>)^1/2	9.511

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-210.347010
Energy at 298.15K	-210.356072
HF Energy	-210.347010
Nuclear repulsion energy	133.942227

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3557	62.24
2	A	3534	3483	1.37
3	A	3442	3393	0.15
4	A	3029	2985	48.87
5	A	3019	2976	33.51
6	A	2918	2876	96.64
7	A	2885	2843	82.17
8	A	1634	1610	30.94
9	A	1482	1460	1.03
10	A	1467	1446	5.74
11	A	1420	1400	70.18
12	A	1378	1358	8.14
13	A	1345	1326	4.15
14	A	1299	1280	3.02
15	A	1228	1211	24.04
16	A	1168	1151	9.95
17	A	1066	1050	30.21
18	A	1028	1013	48.24
19	A	985	971	8.11
20	A	901	888	57.47
21	A	853	841	16.42
22	A	792	781	99.81
23	A	569	561	120.96
24	A	526	519	16.04
25	A	321	317	0.38
26	A	261	257	12.92
27	A	179	176	6.07

Unscaled Zero Point Vibrational Energy (zpe) 21168.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 20863.9 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/TZVP

A	B	C
0.47747	0.18607	0.15219

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.367	-0.566	0.119
C2	-0.639	0.656	-0.271
C3	0.790	0.561	0.266
O4	1.420	-0.640	-0.167
H5	-1.655	-0.519	1.093
H6	-2.204	-0.693	-0.440
H7	-1.107	1.592	0.078
H8	-0.603	0.684	-1.366
H9	1.391	1.403	-0.097
H10	0.768	0.619	1.372
H11	0.714	-1.309	-0.112

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4744	2.4379	2.8020	1.0171	1.0148	2.1739	2.0861	3.3950	2.7443	2.2213
C2	1.4744		1.5294	2.4340	2.0676	2.0732	1.1039	1.0964	2.1695	2.1629	2.3902
C3	2.4379	1.5294		1.4229	2.7983	3.3220	2.1679	2.1496	1.0962	1.1070	1.9093
O4	2.8020	2.4340	1.4229		3.3253	3.6340	3.3802	2.6982	2.0436	2.0918	0.9745
H5	1.0171	2.0676	2.7983	3.3253		1.6381	2.4062	2.9335	3.7934	2.6919	2.7730
H6	1.0148	2.0732	3.3220	3.6340	1.6381		2.5874	2.3060	4.1752	3.7200	2.9996
H7	2.1739	1.1039	2.1679	3.3802	2.4062	2.5874		1.7789	2.5115	2.4776	3.4306
H8	2.0861	1.0964	2.1496	2.6982	2.9335	2.3060	1.7789		2.4702	3.0627	2.6976
H9	3.3950	2.1695	1.0962	2.0436	3.7934	4.1752	2.5115	2.4702		1.7773	2.7950
H10	2.7443	2.1629	1.1070	2.0918	2.6919	3.7200	2.4776	3.0627	1.7773		2.4338
H11	2.2213	2.3902	1.9093	0.9745	2.7730	2.9996	3.4306	2.6976	2.7950	2.4338

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.491	N1	C2	H7	114.180
N1	C2	H8	107.571	C2	N1	H5	110.826
C2	N1	H6	111.453	C2	C3	O4	111.015
C2	C3	H9	110.356	C2	C3	H10	109.202
C3	C2	H7	109.777	C3	C2	H8	108.787
C3	O4	H11	104.009	O4	C3	H9	107.728
O4	C3	H10	110.932	H5	N1	H6	107.453
H7	C2	H8	107.900	H9	C3	H10	107.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.466
2	C	-0.212
3	C	-0.031
4	O	-0.365
5	H	0.203
6	H	0.212
7	H	0.096
8	H	0.118
9	H	0.104
10	H	0.077
11	H	0.264

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

	x	y	z	Total
	-2.968	1.112	0.567	3.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.729	2.168	0.393
y	2.168	-25.818	-0.331
z	0.393	-0.331	-24.791

Traceless
	x	y	z
x	-1.425	2.168	0.393
y	2.168	-0.058	-0.331
z	0.393	-0.331	1.483

Polar
3z²-r²	2.966
x²-y²	-0.911
xy	2.168
xz	0.393
yz	-0.331

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

	x	y	z
x	6.208	0.136	0.018
y	0.136	5.948	0.072
z	0.018	0.072	5.393

<r²> (average value of r²) Å²

<r²>	87.862
(<r²>)^1/2	9.373

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: B97D3/TZVP

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/TZVP

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)