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 wB97X-D/6-31G*

	hartrees
Energy at 0K	-210.309546
Energy at 298.15K	-210.318311
HF Energy	-210.309546
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3659	21.96
2	A'	3523	3342	0.94
3	A'	3088	2929	35.01
4	A'	2986	2832	72.16
5	A'	1711	1623	24.93
6	A'	1560	1480	4.42
7	A'	1531	1452	2.80
8	A'	1488	1412	1.30
9	A'	1388	1316	7.11
10	A'	1274	1209	75.75
11	A'	1143	1084	1.31
12	A'	1126	1068	90.35
13	A'	1041	987	23.04
14	A'	872	827	212.83
15	A'	479	454	18.86
16	A'	289	274	1.04
17	A"	3614	3428	0.03
18	A"	3139	2978	36.50
19	A"	3019	2863	78.49
20	A"	1400	1328	0.15
21	A"	1332	1263	1.48
22	A"	1230	1167	1.46
23	A"	1022	969	0.14
24	A"	806	764	0.47
25	A"	314	298	115.12
26	A"	278	263	73.69
27	A"	135	128	5.78

Unscaled Zero Point Vibrational Energy (zpe) 21821.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20698.0 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 wB97X-D/6-31G*

A	B	C
0.94483	0.12953	0.12127

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.338	1.335	0.000
C2	0.000	0.762	0.000
C3	0.049	-0.764	0.000
O4	1.404	-1.158	0.000
H5	-1.859	1.038	0.819
H6	-1.859	1.038	-0.819
H7	0.541	1.130	-0.879
H8	0.541	1.130	0.879
H9	-0.486	-1.141	-0.889
H10	-0.486	-1.141	0.889
H11	1.447	-2.119	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4553	2.5155	3.7059	1.0151	1.0151	2.0842	2.0842	2.7651	2.7651	4.4369
C2	1.4553		1.5271	2.3789	2.0501	2.0501	1.0952	1.0952	2.1560	2.1560	3.2243
C3	2.5155	1.5271		1.4118	2.7488	2.7488	2.1449	2.1449	1.1035	1.1035	1.9474
O4	3.7059	2.3789	1.4118		4.0176	4.0176	2.5982	2.5982	2.0889	2.0889	0.9620
H5	1.0151	2.0501	2.7488	4.0176		1.6374	2.9411	2.4026	3.0899	2.5763	4.6441
H6	1.0151	2.0501	2.7488	4.0176	1.6374		2.4026	2.9411	2.5763	3.0899	4.6441
H7	2.0842	1.0952	2.1449	2.5982	2.9411	2.4026		1.7572	2.4922	3.0552	3.4853
H8	2.0842	1.0952	2.1449	2.5982	2.4026	2.9411	1.7572		3.0552	2.4922	3.4853
H9	2.7651	2.1560	1.1035	2.0889	3.0899	2.5763	2.4922	3.0552		1.7772	2.3418
H10	2.7651	2.1560	1.1035	2.0889	2.5763	3.0899	3.0552	2.4922	1.7772		2.3418
H11	4.4369	3.2243	1.9474	0.9620	4.6441	4.6441	3.4853	3.4853	2.3418	2.3418

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.995	N1	C2	H7	108.785
N1	C2	H8	108.785	C2	N1	H5	110.912
C2	N1	H6	110.912	C2	C3	O4	108.021
C2	C3	H9	109.033	C2	C3	H10	109.033
C3	C2	H7	108.639	C3	C2	H8	108.639
C3	O4	H11	108.761	O4	C3	H9	111.711
O4	C3	H10	111.711	H5	N1	H6	107.518
H7	C2	H8	106.685	H9	C3	H10	107.280

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.744
2	C	-0.192
3	C	-0.067
4	O	-0.635
5	H	0.310
6	H	0.310
7	H	0.178
8	H	0.178
9	H	0.126
10	H	0.126
11	H	0.410

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

	x	y	z	Total
	-1.526	-2.416	0.000	2.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.872	0.880	0.000
y	0.880	-25.702	0.000
z	0.000	0.000	-24.013

Traceless
	x	y	z
x	-1.015	0.880	0.000
y	0.880	-0.760	0.000
z	0.000	0.000	1.774

Polar
3z²-r²	3.549
x²-y²	-0.170
xy	0.880
xz	0.000
yz	0.000

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

	x	y	z
x	5.088	-0.425	0.000
y	-0.425	4.850	0.000
z	0.000	0.000	4.503

<r²> (average value of r²) Å²

<r²>	100.540
(<r²>)^1/2	10.027

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-210.311904
Energy at 298.15K	-210.320785
HF Energy	-210.311904
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3672	25.88
2	A	3611	3425	1.30
3	A	3520	3338	1.92
4	A	3131	2970	36.75
5	A	3083	2924	53.14
6	A	3038	2881	67.49
7	A	2999	2844	67.05
8	A	1716	1628	27.07
9	A	1548	1469	4.70
10	A	1510	1432	3.27
11	A	1477	1401	1.51
12	A	1422	1348	6.08
13	A	1415	1342	7.97
14	A	1324	1256	48.37
15	A	1280	1214	18.65
16	A	1192	1130	3.05
17	A	1157	1098	8.15
18	A	1134	1076	79.86
19	A	1044	990	30.13
20	A	949	900	159.84
21	A	891	845	36.68
22	A	848	805	27.18
23	A	518	491	21.94
24	A	360	341	45.58
25	A	298	282	53.94
26	A	257	244	89.03
27	A	164	155	14.22

Unscaled Zero Point Vibrational Energy (zpe) 21876.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20750.1 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 wB97X-D/6-31G*

A	B	C
0.49748	0.17958	0.15002

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.525	-0.529	0.078
C2	-0.687	0.602	-0.289
C3	0.729	0.569	0.278
O4	1.342	-0.615	-0.194
H5	-1.653	-0.557	1.085
H6	-1.048	-1.387	-0.181
H7	-1.177	1.529	0.031
H8	-0.617	0.635	-1.382
H9	1.278	1.469	-0.043
H10	0.679	0.581	1.380
H11	2.222	-0.680	0.188

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4549	2.5153	2.8818	1.0162	1.0158	2.0879	2.0760	3.4450	2.7903	3.7524
C2	1.4549		1.5248	2.3678	2.0409	2.0247	1.0963	1.0960	2.1619	2.1560	3.2148
C3	2.5153	1.5248		1.4146	2.7558	2.6821	2.1477	2.1380	1.1023	1.1032	1.9495
O4	2.8818	2.3678	1.4146		3.2581	2.5119	3.3155	2.6103	2.0905	2.0853	0.9619
H5	1.0162	2.0409	2.7558	3.2581		1.6311	2.3851	2.9294	3.7380	2.6115	3.9801
H6	1.0158	2.0247	2.6821	2.5119	1.6311		2.9270	2.3911	3.6864	3.0482	3.3659
H7	2.0879	1.0963	2.1477	3.3155	2.3851	2.9270		1.7633	2.4568	2.4818	4.0571
H8	2.0760	1.0960	2.1380	2.6103	2.9294	2.3911	1.7633		2.4663	3.0513	3.5016
H9	3.4450	2.1619	1.1023	2.0905	3.7380	3.6864	2.4568	2.4663		1.7812	2.3593
H10	2.7903	2.1560	1.1032	2.0853	2.6115	3.0482	2.4818	3.0513	1.7812		2.3225
H11	3.7524	3.2148	1.9495	0.9619	3.9801	3.3659	4.0571	3.5016	2.3593	2.3225

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.135	N1	C2	H7	109.038
N1	C2	H8	108.123	C2	N1	H5	110.096
C2	N1	H6	108.766	C2	C3	O4	107.262
C2	C3	H9	109.701	C2	C3	H10	109.195
C3	C2	H7	108.944	C3	C2	H8	108.216
C3	O4	H11	108.741	O4	C3	H9	111.716
O4	C3	H10	111.226	H5	N1	H6	106.785
H7	C2	H8	107.090	H9	C3	H10	107.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.741
2	C	-0.191
3	C	-0.074
4	O	-0.640
5	H	0.303
6	H	0.328
7	H	0.161
8	H	0.176
9	H	0.138
10	H	0.128
11	H	0.412

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

	x	y	z	Total
	2.145	0.710	1.751	2.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.092	-0.679	-0.067
y	-0.679	-24.328	-1.030
z	-0.067	-1.030	-24.446

Traceless
	x	y	z
x	-1.705	-0.679	-0.067
y	-0.679	0.941	-1.030
z	-0.067	-1.030	0.764

Polar
3z²-r²	1.528
x²-y²	-1.764
xy	-0.679
xz	-0.067
yz	-1.030

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

	x	y	z
x	5.008	0.052	-0.096
y	0.052	4.917	0.002
z	-0.096	0.002	4.536

<r²> (average value of r²) Å²

<r²>	88.324
(<r²>)^1/2	9.398

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-210.316212
Energy at 298.15K	-210.325429
HF Energy	-210.316212
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3724	3532	73.70
2	A	3642	3454	2.06
3	A	3546	3364	0.44
4	A	3130	2969	46.07
5	A	3119	2958	35.94
6	A	3026	2870	76.48
7	A	2979	2825	84.50
8	A	1705	1617	36.57
9	A	1553	1473	0.27
10	A	1529	1450	8.10
11	A	1489	1413	108.38
12	A	1435	1361	11.97
13	A	1405	1332	1.24
14	A	1352	1283	2.79
15	A	1279	1214	24.55
16	A	1218	1155	4.38
17	A	1151	1092	71.58
18	A	1106	1049	23.05
19	A	1029	976	10.28
20	A	956	907	74.49
21	A	901	855	9.92
22	A	848	805	90.53
23	A	597	566	146.84
24	A	548	520	11.71
25	A	334	317	0.49
26	A	272	258	16.10
27	A	201	191	6.08

Unscaled Zero Point Vibrational Energy (zpe) 22036.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20901.8 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 wB97X-D/6-31G*

A	B	C
0.48029	0.19115	0.15562

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.347	-0.563	0.117
C2	-0.632	0.660	-0.267
C3	0.794	0.555	0.266
O4	1.390	-0.642	-0.172
H5	-1.629	-0.513	1.093
H6	-2.196	-0.674	-0.428
H7	-1.108	1.588	0.083
H8	-0.593	0.692	-1.360
H9	1.406	1.386	-0.096
H10	0.777	0.608	1.369
H11	0.673	-1.294	-0.096

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4674	2.4198	2.7539	1.0168	1.0147	2.1649	2.0796	3.3802	2.7298	2.1585
C2	1.4674		1.5257	2.4069	2.0532	2.0616	1.1011	1.0947	2.1705	2.1595	2.3552
C3	2.4198	1.5257		1.4075	2.7733	3.3060	2.1728	2.1418	1.0943	1.1043	1.8878
O4	2.7539	2.4069	1.4075		3.2760	3.5954	3.3595	2.6691	2.0301	2.0775	0.9725
H5	1.0168	2.0532	2.7733	3.2760		1.6311	2.3882	2.9222	3.7721	2.6685	2.7055
H6	1.0147	2.0616	3.3060	3.5954	1.6311		2.5617	2.3026	4.1629	3.7030	2.9533
H7	2.1649	1.1011	2.1728	3.3595	2.3882	2.5617		1.7761	2.5292	2.4838	3.3931
H8	2.0796	1.0947	2.1418	2.6691	2.9222	2.3026	1.7761		2.4655	3.0550	2.6724
H9	3.3802	2.1705	1.0943	2.0301	3.7721	4.1629	2.5292	2.4655		1.7739	2.7789
H10	2.7298	2.1595	1.1043	2.0775	2.6685	3.7030	2.4838	3.0550	1.7739		2.4035
H11	2.1585	2.3552	1.8878	0.9725	2.7055	2.9533	3.3931	2.6724	2.7789	2.4035

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.873	N1	C2	H7	114.121
N1	C2	H8	107.625	C2	N1	H5	110.156
C2	N1	H6	110.993	C2	C3	O4	110.223
C2	C3	H9	110.803	C2	C3	H10	109.346
C3	C2	H7	110.575	C3	C2	H8	108.524
C3	O4	H11	103.457	O4	C3	H9	107.824
O4	C3	H10	111.032	H5	N1	H6	106.818
H7	C2	H8	107.962	H9	C3	H10	107.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.782
2	C	-0.213
3	C	-0.037
4	O	-0.649
5	H	0.322
6	H	0.330
7	H	0.144
8	H	0.176
9	H	0.161
10	H	0.125
11	H	0.423

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

	x	y	z	Total
	-3.089	1.116	0.601	3.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.707	2.077	0.289
y	2.077	-25.129	-0.339
z	0.289	-0.339	-24.136

Traceless
	x	y	z
x	-1.075	2.077	0.289
y	2.077	-0.207	-0.339
z	0.289	-0.339	1.282

Polar
3z²-r²	2.565
x²-y²	-0.578
xy	2.077
xz	0.289
yz	-0.339

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

	x	y	z
x	5.058	0.282	-0.010
y	0.282	4.857	0.046
z	-0.010	0.046	4.546

<r²> (average value of r²) Å²

<r²>	85.952
(<r²>)^1/2	9.271

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

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)