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/6-31+G**

	hartrees
Energy at 0K	-210.340311
Energy at 298.15K	-210.349003
HF Energy	-210.340311
Nuclear repulsion energy	131.042269

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3935	3747	37.79
2	A'	3562	3392	0.36
3	A'	3085	2938	33.96
4	A'	2997	2854	71.75
5	A'	1678	1598	34.28
6	A'	1535	1462	3.96
7	A'	1510	1438	2.99
8	A'	1460	1390	1.05
9	A'	1366	1301	5.76
10	A'	1247	1187	56.33
11	A'	1133	1079	8.85
12	A'	1108	1055	105.23
13	A'	1024	975	24.57
14	A'	803	765	218.24
15	A'	477	455	21.48
16	A'	290	276	0.85
17	A"	3659	3484	2.57
18	A"	3138	2989	33.41
19	A"	3036	2892	57.74
20	A"	1376	1311	0.01
21	A"	1319	1256	1.03
22	A"	1219	1161	1.22
23	A"	1006	958	0.17
24	A"	801	763	0.30
25	A"	297	282	105.58
26	A"	259	247	82.90
27	A"	129	123	8.38

Unscaled Zero Point Vibrational Energy (zpe) 21723.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20687.4 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 wB97X-D/6-31+G**

A	B	C
0.94691	0.12918	0.12103

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.340	1.334	0.000
C2	0.000	0.762	0.000
C3	0.048	-0.765	0.000
O4	1.405	-1.163	0.000
H5	-1.869	1.065	0.822
H6	-1.869	1.065	-0.822
H7	0.540	1.130	-0.878
H8	0.540	1.130	0.878
H9	-0.481	-1.144	-0.889
H10	-0.481	-1.144	0.889
H11	1.469	-2.121	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4571	2.5162	3.7112	1.0144	1.0144	2.0851	2.0851	2.7696	2.7696	4.4528
C2	1.4571		1.5272	2.3832	2.0643	2.0643	1.0947	1.0947	2.1573	2.1573	3.2352
C3	2.5162	1.5272		1.4149	2.7743	2.7743	2.1453	2.1453	1.1020	1.1020	1.9645
O4	3.7112	2.3832	1.4149		4.0448	4.0448	2.6031	2.6031	2.0855	2.0855	0.9597
H5	1.0144	2.0643	2.7743	4.0448		1.6446	2.9497	2.4108	3.1201	2.6095	4.6868
H6	1.0144	2.0643	2.7743	4.0448	1.6446		2.4108	2.9497	2.6095	3.1201	4.6868
H7	2.0851	1.0947	2.1453	2.6031	2.9497	2.4108		1.7563	2.4924	3.0555	3.4927
H8	2.0851	1.0947	2.1453	2.6031	2.4108	2.9497	1.7563		3.0555	2.4924	3.4927
H9	2.7696	2.1573	1.1020	2.0855	3.1201	2.6095	2.4924	3.0555		1.7788	2.3554
H10	2.7696	2.1573	1.1020	2.0855	2.6095	3.1201	3.0555	2.4924	1.7788		2.3554
H11	4.4528	3.2352	1.9645	0.9597	4.6868	4.6868	3.4927	3.4927	2.3554	2.3554

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.929	N1	C2	H7	108.765
N1	C2	H8	108.765	C2	N1	H5	112.042
C2	N1	H6	112.042	C2	C3	O4	108.140
C2	C3	H9	109.209	C2	C3	H10	109.209
C3	C2	H7	108.696	C3	C2	H8	108.696
C3	O4	H11	110.165	O4	C3	H9	111.309
O4	C3	H10	111.309	H5	N1	H6	108.308
H7	C2	H8	106.681	H9	C3	H10	107.631

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.645
2	C	-0.214
3	C	-0.119
4	O	-0.551
5	H	0.295
6	H	0.295
7	H	0.167
8	H	0.167
9	H	0.125
10	H	0.125
11	H	0.355

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

	x	y	z	Total
	-1.486	-2.447	0.000	2.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.220	0.877	0.000
y	0.877	-26.269	0.000
z	0.000	0.000	-24.474

Traceless
	x	y	z
x	-1.849	0.877	0.000
y	0.877	-0.422	0.000
z	0.000	0.000	2.270

Polar
3z²-r²	4.541
x²-y²	-0.951
xy	0.877
xz	0.000
yz	0.000

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

	x	y	z
x	5.958	-0.398	0.000
y	-0.398	5.899	0.000
z	0.000	0.000	5.078

<r²> (average value of r²) Å²

<r²>	101.328
(<r²>)^1/2	10.066

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-210.342328
Energy at 298.15K	-210.351133
HF Energy	-210.342328
Nuclear repulsion energy	133.583799

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3945	3757	42.59
2	A	3651	3477	5.60
3	A	3556	3386	1.05
4	A	3125	2976	33.90
5	A	3075	2928	61.62
6	A	3049	2903	41.53
7	A	3004	2861	67.83
8	A	1681	1600	35.59
9	A	1517	1445	6.13
10	A	1483	1412	4.58
11	A	1449	1380	1.11
12	A	1403	1336	9.89
13	A	1395	1329	4.07
14	A	1303	1241	29.57
15	A	1265	1204	24.83
16	A	1172	1116	0.93
17	A	1141	1087	15.10
18	A	1120	1066	79.91
19	A	1030	981	26.42
20	A	904	861	64.81
21	A	873	831	104.10
22	A	829	789	65.23
23	A	512	487	19.76
24	A	350	333	39.55
25	A	279	266	74.55
26	A	249	237	80.78
27	A	156	149	16.79

Unscaled Zero Point Vibrational Energy (zpe) 21757.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20719.2 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 wB97X-D/6-31+G**

A	B	C
0.50196	0.17660	0.14853

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.535	-0.524	0.077
C2	-0.686	0.600	-0.291
C3	0.728	0.567	0.281
O4	1.359	-0.611	-0.192
H5	-1.692	-0.554	1.080
H6	-1.093	-1.398	-0.189
H7	-1.171	1.530	0.025
H8	-0.614	0.632	-1.384
H9	1.274	1.467	-0.039
H10	0.678	0.570	1.382
H11	2.240	-0.688	0.182

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4569	2.5208	2.9084	1.0154	1.0153	2.0873	2.0788	3.4459	2.7923	3.7800
C2	1.4569		1.5251	2.3786	2.0555	2.0420	1.0957	1.0955	2.1578	2.1583	3.2310
C3	2.5208	1.5251		1.4179	2.7839	2.7198	2.1440	2.1391	1.1008	1.1018	1.9674
O4	2.9084	2.3786	1.4179		3.3064	2.5752	3.3214	2.6188	2.0859	2.0823	0.9595
H5	1.0154	2.0555	2.7839	3.3064		1.6383	2.3932	2.9393	3.7596	2.6400	4.0352
H6	1.0153	2.0420	2.7198	2.5752	1.6383		2.9373	2.4038	3.7198	3.0784	3.4272
H7	2.0873	1.0957	2.1440	3.3214	2.3932	2.9373		1.7615	2.4462	2.4856	4.0711
H8	2.0788	1.0955	2.1391	2.6188	2.9393	2.4038	1.7615		2.4640	3.0530	3.5121
H9	3.4459	2.1578	1.1008	2.0859	3.7596	3.7198	2.4462	2.4640		1.7830	2.3722
H10	2.7923	2.1583	1.1018	2.0823	2.6400	3.0784	2.4856	3.0530	1.7830		2.3371
H11	3.7800	3.2310	1.9674	0.9595	4.0352	3.4272	4.0711	3.5121	2.3722	2.3371

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.398	N1	C2	H7	108.897
N1	C2	H8	108.235	C2	N1	H5	111.231
C2	N1	H6	110.093	C2	C3	O4	107.791
C2	C3	H9	109.459	C2	C3	H10	109.438
C3	C2	H7	108.677	C3	C2	H8	108.314
C3	O4	H11	110.207	O4	C3	H9	111.206
O4	C3	H10	110.839	H5	N1	H6	107.561
H7	C2	H8	107.008	H9	C3	H10	108.093

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.644
2	C	-0.189
3	C	-0.147
4	O	-0.558
5	H	0.290
6	H	0.315
7	H	0.150
8	H	0.166
9	H	0.132
10	H	0.126
11	H	0.359

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

	x	y	z	Total
	2.051	0.947	1.829	2.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.013	-0.431	-0.046
y	-0.431	-24.965	-1.029
z	-0.046	-1.029	-25.123

Traceless
	x	y	z
x	-1.969	-0.431	-0.046
y	-0.431	1.103	-1.029
z	-0.046	-1.029	0.866

Polar
3z²-r²	1.732
x²-y²	-2.048
xy	-0.431
xz	-0.046
yz	-1.029

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

	x	y	z
x	6.092	0.101	0.049
y	0.101	5.616	-0.033
z	0.049	-0.033	5.296

<r²> (average value of r²) Å²

<r²>	89.537
(<r²>)^1/2	9.462

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-210.345863
Energy at 298.15K	-210.354947
HF Energy	-210.345863
Nuclear repulsion energy	134.595922

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3628	77.81
2	A	3675	3500	7.87
3	A	3575	3405	0.69
4	A	3126	2977	42.93
5	A	3116	2968	28.88
6	A	3022	2877	78.41
7	A	2992	2849	70.58
8	A	1670	1591	43.24
9	A	1522	1449	2.06
10	A	1504	1432	4.88
11	A	1447	1378	57.86
12	A	1411	1343	19.47
13	A	1372	1307	5.67
14	A	1335	1272	4.22
15	A	1256	1196	24.38
16	A	1197	1140	4.29
17	A	1140	1085	68.73
18	A	1094	1042	48.59
19	A	1011	963	5.52
20	A	927	882	57.45
21	A	893	850	11.37
22	A	815	776	122.55
23	A	567	540	124.12
24	A	532	507	33.99
25	A	324	309	0.45
26	A	253	241	11.96
27	A	166	158	6.63

Unscaled Zero Point Vibrational Energy (zpe) 21874.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20831.5 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 wB97X-D/6-31+G**

A	B	C
0.48319	0.18767	0.15377

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.362	-0.560	0.119
C2	-0.635	0.655	-0.272
C3	0.789	0.556	0.270
O4	1.409	-0.634	-0.170
H5	-1.648	-0.518	1.093
H6	-2.200	-0.694	-0.436
H7	-1.108	1.585	0.075
H8	-0.593	0.684	-1.365
H9	1.396	1.395	-0.081
H10	0.768	0.595	1.372
H11	0.721	-1.316	-0.115

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4696	2.4281	2.7875	1.0160	1.0137	2.1603	2.0844	3.3870	2.7277	2.2286
C2	1.4696		1.5263	2.4187	2.0658	2.0730	1.0996	1.0946	2.1696	2.1614	2.3974
C3	2.4281	1.5263		1.4121	2.7875	3.3156	2.1672	2.1445	1.0937	1.1028	1.9115
O4	2.7875	2.4187	1.4121		3.3101	3.6198	3.3649	2.6786	2.0313	2.0733	0.9697
H5	1.0160	2.0658	2.7875	3.3101		1.6347	2.3977	2.9332	3.7823	2.6745	2.7766
H6	1.0137	2.0730	3.3156	3.6198	1.6347		2.5775	2.3125	4.1740	3.7061	3.0044
H7	2.1603	1.0996	2.1672	3.3649	2.3977	2.5775		1.7754	2.5166	2.4862	3.4346
H8	2.0844	1.0946	2.1445	2.6786	2.9332	2.3125	1.7754		2.4718	3.0578	2.7002
H9	3.3870	2.1696	1.0937	2.0313	3.7823	4.1740	2.5166	2.4718		1.7734	2.7935
H10	2.7277	2.1614	1.1028	2.0733	2.6745	3.7061	2.4862	3.0578	1.7734		2.4208
H11	2.2286	2.3974	1.9115	0.9697	2.7766	3.0044	3.4346	2.7002	2.7935	2.4208

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.269	N1	C2	H7	113.684
N1	C2	H8	107.865	C2	N1	H5	111.109
C2	N1	H6	111.875	C2	C3	O4	110.737
C2	C3	H9	110.729	C2	C3	H10	109.540
C3	C2	H7	110.182	C3	C2	H8	108.696
C3	O4	H11	105.230	O4	C3	H9	107.639
O4	C3	H10	110.453	H5	N1	H6	107.291
H7	C2	H8	108.021	H9	C3	H10	107.683

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.706
2	C	-0.285
3	C	-0.034
4	O	-0.529
5	H	0.302
6	H	0.304
7	H	0.139
8	H	0.166
9	H	0.148
10	H	0.121
11	H	0.374

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

	x	y	z	Total
	-3.078	1.271	0.629	3.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.039	2.294	0.539
y	2.294	-25.731	-0.315
z	0.539	-0.315	-24.699

Traceless
	x	y	z
x	-1.824	2.294	0.539
y	2.294	0.137	-0.315
z	0.539	-0.315	1.686

Polar
3z²-r²	3.373
x²-y²	-1.307
xy	2.294
xz	0.539
yz	-0.315

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

	x	y	z
x	5.897	0.083	0.012
y	0.083	5.751	0.070
z	0.012	0.070	5.247

<r²> (average value of r²) Å²

<r²>	87.249
(<r²>)^1/2	9.341

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

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/6-31+G**

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)