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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-210.343642
Energy at 298.15K	-210.352176
HF Energy	-210.343642
Nuclear repulsion energy	130.413269

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3727	19.72
2	A'	3426	3382	3.32
3	A'	2984	2945	37.96
4	A'	2899	2861	71.21
5	A'	1631	1610	20.30
6	A'	1486	1466	2.60
7	A'	1467	1448	1.85
8	A'	1409	1391	0.87
9	A'	1331	1314	3.86
10	A'	1214	1198	40.70
11	A'	1066	1052	7.27
12	A'	1010	997	99.38
13	A'	981	968	23.86
14	A'	807	796	167.69
15	A'	456	450	17.48
16	A'	276	273	0.75
17	A"	3508	3462	0.14
18	A"	3027	2988	37.81
19	A"	2929	2891	52.35
20	A"	1350	1332	0.03
21	A"	1282	1265	1.19
22	A"	1179	1163	0.73
23	A"	982	970	0.02
24	A"	775	765	0.01
25	A"	273	270	66.65
26	A"	228	225	73.71
27	A"	126	124	9.17

Unscaled Zero Point Vibrational Energy (zpe) 20938.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20665.8 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 B97D3/6-311+G(3df,2p)

A	B	C
0.93944	0.12778	0.11967

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.265	1.419	0.000
C2	0.048	0.769	0.000
C3	0.000	-0.760	0.000
O4	1.343	-1.256	0.000
H5	-1.805	1.140	0.816
H6	-1.805	1.140	-0.816
H7	0.607	1.108	-0.879
H8	0.607	1.108	0.879
H9	-0.549	-1.109	-0.891
H10	-0.549	-1.109	0.891
H11	1.316	-2.219	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4650	2.5200	3.7362	1.0173	1.0173	2.0914	2.0914	2.7748	2.7748	4.4607
C2	1.4650		1.5298	2.4037	2.0577	2.0577	1.0958	1.0958	2.1625	2.1625	3.2458
C3	2.5200	1.5298		1.4318	2.7443	2.7443	2.1522	2.1522	1.1031	1.1031	1.9647
O4	3.7362	2.4037	1.4318		4.0388	4.0388	2.6274	2.6274	2.0965	2.0965	0.9635
H5	1.0173	2.0577	2.7443	4.0388		1.6317	2.9478	2.4124	3.0898	2.5766	4.6565
H6	1.0173	2.0577	2.7443	4.0388	1.6317		2.4124	2.9478	2.5766	3.0898	4.6565
H7	2.0914	1.0958	2.1522	2.6274	2.9478	2.4124		1.7587	2.5002	3.0635	3.5135
H8	2.0914	1.0958	2.1522	2.6274	2.4124	2.9478	1.7587		3.0635	2.5002	3.5135
H9	2.7748	2.1625	1.1031	2.0965	3.0898	2.5766	2.5002	3.0635		1.7821	2.3459
H10	2.7748	2.1625	1.1031	2.0965	2.5766	3.0898	3.0635	2.5002	1.7821		2.3459
H11	4.4607	3.2458	1.9647	0.9635	4.6565	4.6565	3.5135	3.5135	2.3459	2.3459

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.978	N1	C2	H7	108.807
N1	C2	H8	108.807	C2	N1	H5	111.504
C2	N1	H6	111.504	C2	C3	O4	108.673
C2	C3	H9	108.987	C2	C3	H10	108.987
C3	C2	H7	108.682	C3	C2	H8	108.682
C3	O4	H11	109.872	O4	C3	H9	111.421
O4	C3	H10	111.421	H5	N1	H6	107.536
H7	C2	H8	106.561	H9	C3	H10	107.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.770
2	C	0.188
3	C	0.155
4	O	-0.592
5	H	0.184
6	H	0.184
7	H	0.106
8	H	0.106
9	H	0.114
10	H	0.114
11	H	0.209

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

	x	y	z	Total
	-1.432	-2.035	0.000	2.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.311	1.054	0.000
y	1.054	-26.498	0.000
z	0.000	0.000	-24.774

Traceless
	x	y	z
x	-1.674	1.054	0.000
y	1.054	-0.456	0.000
z	0.000	0.000	2.130

Polar
3z²-r²	4.260
x²-y²	-0.813
xy	1.054
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	102.227
(<r²>)^1/2	10.111

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-210.345307
Energy at 298.15K	-210.353964
HF Energy	-210.345307
Nuclear repulsion energy	132.844381

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3735	26.48
2	A	3506	3460	1.86
3	A	3425	3380	2.19
4	A	3015	2976	36.92
5	A	2975	2936	59.72
6	A	2936	2898	49.09
7	A	2902	2865	73.70
8	A	1633	1612	20.98
9	A	1475	1456	4.49
10	A	1447	1428	2.66
11	A	1398	1380	1.18
12	A	1364	1346	0.65
13	A	1352	1335	10.77
14	A	1264	1247	27.77
15	A	1223	1207	14.02
16	A	1134	1120	3.43
17	A	1095	1080	4.73
18	A	1040	1026	75.62
19	A	984	971	17.44
20	A	882	870	100.22
21	A	837	826	62.24
22	A	802	792	36.83
23	A	494	488	16.95
24	A	336	332	25.07
25	A	260	257	23.21
26	A	217	215	93.20
27	A	156	154	17.51

Unscaled Zero Point Vibrational Energy (zpe) 20968.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20695.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.50081	0.17300	0.14624

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.557	-0.524	0.076
C2	-0.687	0.593	-0.299
C3	0.722	0.567	0.289
O4	1.384	-0.607	-0.201
H5	-1.699	-0.534	1.084
H6	-1.093	-1.399	-0.155
H7	-1.170	1.532	0.000
H8	-0.607	0.609	-1.392
H9	1.268	1.476	-0.013
H10	0.666	0.548	1.390
H11	2.247	-0.674	0.221

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4647	2.5356	2.9548	1.0178	1.0172	2.0932	2.0842	3.4626	2.7958	3.8092
C2	1.4647		1.5270	2.3956	2.0510	2.0387	1.0971	1.0969	2.1643	2.1643	3.2378
C3	2.5356	1.5270		1.4342	2.7760	2.7128	2.1436	2.1434	1.1025	1.1025	1.9672
O4	2.9548	2.3956	1.4342		3.3406	2.6009	3.3375	2.6193	2.0949	2.0930	0.9630
H5	1.0178	2.0510	2.7760	3.3406		1.6280	2.3920	2.9382	3.7481	2.6188	4.0412
H6	1.0172	2.0387	2.7128	2.6009	1.6280		2.9363	2.4089	3.7235	3.0453	3.4382
H7	2.0932	1.0971	2.1436	3.3375	2.3920	2.9363		1.7630	2.4392	2.5042	4.0731
H8	2.0842	1.0969	2.1434	2.6193	2.9382	2.4089	1.7630		2.4839	3.0602	3.5202
H9	3.4626	2.1643	1.1025	2.0949	3.7481	3.7235	2.4392	2.4839		1.7865	2.3740
H10	2.7958	2.1643	1.1025	2.0930	2.6188	3.0453	2.5042	3.0602	1.7865		2.3146
H11	3.8092	3.2378	1.9672	0.9630	4.0412	3.4382	4.0731	3.5202	2.3740	2.3146

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.805	N1	C2	H7	108.801
N1	C2	H8	108.250	C2	N1	H5	110.821
C2	N1	H6	109.871	C2	C3	O4	108.217
C2	C3	H9	109.407	C2	C3	H10	109.319
C3	C2	H7	108.481	C3	C2	H8	108.268
C3	O4	H11	109.759	O4	C3	H9	111.065
O4	C3	H10	111.039	H5	N1	H6	106.923
H7	C2	H8	106.887	H9	C3	H10	107.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.793
2	C	0.173
3	C	0.178
4	O	-0.588
5	H	0.183
6	H	0.197
7	H	0.112
8	H	0.109
9	H	0.105
10	H	0.112
11	H	0.211

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

	x	y	z	Total
	1.731	0.814	1.640	2.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.103	-0.458	0.057
y	-0.458	-25.275	-0.922
z	0.057	-0.922	-25.337

Traceless
	x	y	z
x	-1.797	-0.458	0.057
y	-0.458	0.945	-0.922
z	0.057	-0.922	0.852

Polar
3z²-r²	1.703
x²-y²	-1.828
xy	-0.458
xz	0.057
yz	-0.922

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	90.670
(<r²>)^1/2	9.522

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-210.348435
Energy at 298.15K	-210.357399
HF Energy	-210.348435
Nuclear repulsion energy	133.908095

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3603	58.38
2	A	3530	3484	2.69
3	A	3442	3398	0.60
4	A	3019	2980	44.26
5	A	3009	2970	33.09
6	A	2913	2875	92.44
7	A	2883	2845	72.32
8	A	1623	1602	26.45
9	A	1476	1457	1.08
10	A	1465	1446	5.19
11	A	1405	1387	59.35
12	A	1371	1353	9.04
13	A	1334	1317	4.92
14	A	1293	1277	3.31
15	A	1222	1206	24.94
16	A	1160	1145	9.21
17	A	1068	1054	35.35
18	A	1027	1014	53.68
19	A	981	968	8.30
20	A	900	888	48.46
21	A	851	839	13.20
22	A	787	777	86.98
23	A	538	531	75.08
24	A	512	505	42.61
25	A	312	308	0.58
26	A	251	247	10.83
27	A	156	154	6.52

Unscaled Zero Point Vibrational Energy (zpe) 21089.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20814.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.48124	0.18450	0.15168

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.373	-0.566	0.119
C2	-0.640	0.650	-0.275
C3	0.785	0.558	0.271
O4	1.430	-0.630	-0.168
H5	-1.659	-0.515	1.093
H6	-2.216	-0.685	-0.434
H7	-1.107	1.588	0.069
H8	-0.601	0.676	-1.369
H9	1.383	1.406	-0.080
H10	0.758	0.602	1.375
H11	0.745	-1.316	-0.120

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4739	2.4382	2.8186	1.0168	1.0147	2.1708	2.0866	3.3951	2.7356	2.2599
C2	1.4739		1.5281	2.4358	2.0658	2.0721	1.1025	1.0954	2.1680	2.1624	2.4100
C3	2.4382	1.5281		1.4210	2.7930	3.3238	2.1632	2.1498	1.0954	1.1055	1.9149
O4	2.8186	2.4358	1.4210		3.3384	3.6562	3.3777	2.6965	2.0384	2.0852	0.9709
H5	1.0168	2.0658	2.7930	3.3384		1.6343	2.4029	2.9329	3.7843	2.6771	2.8094
H6	1.0147	2.0721	3.3238	3.6562	1.6343		2.5786	2.3104	4.1775	3.7109	3.0439
H7	2.1708	1.1025	2.1632	3.3777	2.4029	2.5786		1.7768	2.5009	2.4806	3.4494
H8	2.0866	1.0954	2.1498	2.6965	2.9329	2.3104	1.7768		2.4756	3.0626	2.7094
H9	3.3951	2.1680	1.0954	2.0384	3.7843	4.1775	2.5009	2.4756		1.7762	2.7965
H10	2.7356	2.1624	1.1055	2.0852	2.6771	3.7109	2.4806	3.0626	1.7762		2.4315
H11	2.2599	2.4100	1.9149	0.9709	2.8094	3.0439	3.4494	2.7094	2.7965	2.4315

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.634	N1	C2	H7	113.692
N1	C2	H8	107.818	C2	N1	H5	110.692
C2	N1	H6	111.516	C2	C3	O4	111.313
C2	C3	H9	110.570	C2	C3	H10	109.328
C3	C2	H7	110.003	C3	C2	H8	108.756
C3	O4	H11	104.666	O4	C3	H9	107.482
O4	C3	H10	110.646	H5	N1	H6	106.804
H7	C2	H8	107.814	H9	C3	H10	107.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.741
2	C	0.081
3	C	0.264
4	O	-0.640
5	H	0.179
6	H	0.171
7	H	0.112
8	H	0.116
9	H	0.102
10	H	0.092
11	H	0.262

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

	x	y	z	Total
	-2.743	1.110	0.550	3.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.008	2.032	0.448
y	2.032	-26.001	-0.306
z	0.448	-0.306	-24.985

Traceless
	x	y	z
x	-1.515	2.032	0.448
y	2.032	-0.004	-0.306
z	0.448	-0.306	1.519

Polar
3z²-r²	3.038
x²-y²	-1.007
xy	2.032
xz	0.448
yz	-0.306

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

	x	y	z
x	6.949	0.038	0.009
y	0.038	6.599	0.087
z	0.009	0.087	5.893

<r²> (average value of r²) Å²

<r²>	88.236
(<r²>)^1/2	9.393

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

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)