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/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.407512
Energy at 298.15K	-210.416199
HF Energy	-210.407512
Nuclear repulsion energy	131.376585

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3744	36.73
2	A'	3538	3385	1.41
3	A'	3067	2934	32.41
4	A'	2987	2858	64.71
5	A'	1665	1593	24.21
6	A'	1525	1458	3.96
7	A'	1503	1437	2.06
8	A'	1454	1391	0.45
9	A'	1366	1307	5.33
10	A'	1251	1197	46.67
11	A'	1124	1076	5.22
12	A'	1096	1048	108.87
13	A'	1026	981	20.78
14	A'	821	786	174.40
15	A'	475	454	18.05
16	A'	288	276	0.72
17	A"	3620	3463	1.84
18	A"	3113	2978	31.74
19	A"	3021	2890	45.18
20	A"	1376	1317	0.01
21	A"	1316	1259	0.85
22	A"	1213	1161	1.10
23	A"	1006	963	0.03
24	A"	796	762	0.04
25	A"	285	273	84.68
26	A"	255	244	62.14
27	A"	126	120	7.80

Unscaled Zero Point Vibrational Energy (zpe) 21614.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20676.4 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/aug-cc-pVTZ

A	B	C
0.95210	0.12978	0.12157

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.251	1.412	0.000
C2	0.049	0.760	0.000
C3	0.000	-0.761	0.000
O4	1.326	-1.248	0.000
H5	-1.792	1.164	0.817
H6	-1.792	1.164	-0.817
H7	0.609	1.092	-0.875
H8	0.609	1.092	0.875
H9	-0.550	-1.104	-0.886
H10	-0.550	-1.104	0.886
H11	1.320	-2.204	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4540	2.5073	3.7034	1.0105	1.0105	2.0803	2.0803	2.7581	2.7581	4.4366
C2	1.4540		1.5222	2.3799	2.0538	2.0538	1.0907	1.0907	2.1495	2.1495	3.2252
C3	2.5073	1.5222		1.4125	2.7539	2.7539	2.1381	2.1381	1.0978	1.0978	1.9556
O4	3.7034	2.3799	1.4125		4.0255	4.0255	2.5992	2.5992	2.0796	2.0796	0.9557
H5	1.0105	2.0538	2.7539	4.0255		1.6336	2.9380	2.4027	3.0962	2.5869	4.6577
H6	1.0105	2.0538	2.7539	4.0255	1.6336		2.4027	2.9380	2.5869	3.0962	4.6577
H7	2.0803	1.0907	2.1381	2.5992	2.9380	2.4027		1.7499	2.4836	3.0445	3.4834
H8	2.0803	1.0907	2.1381	2.5992	2.4027	2.9380	1.7499		3.0445	2.4836	3.4834
H9	2.7581	2.1495	1.0978	2.0796	3.0962	2.5869	2.4836	3.0445		1.7718	2.3435
H10	2.7581	2.1495	1.0978	2.0796	2.5869	3.0962	3.0445	2.4836	1.7718		2.3435
H11	4.4366	3.2252	1.9556	0.9557	4.6577	4.6577	3.4834	3.4834	2.3435	2.3435

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.781	N1	C2	H7	108.837
N1	C2	H8	108.837	C2	N1	H5	111.628
C2	N1	H6	111.628	C2	C3	O4	108.322
C2	C3	H9	109.177	C2	C3	H10	109.177
C3	C2	H7	108.700	C3	C2	H8	108.700
C3	O4	H11	109.829	O4	C3	H9	111.262
O4	C3	H10	111.262	H5	N1	H6	107.869
H7	C2	H8	106.685	H9	C3	H10	107.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.485
2	C	-0.121
3	C	-0.216
4	O	-0.486
5	H	0.059
6	H	0.059
7	H	0.282
8	H	0.282
9	H	0.262
10	H	0.262
11	H	0.101

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

	x	y	z	Total
	-1.436	-2.107	0.000	2.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.922	0.912	0.000
y	0.912	-26.165	0.000
z	0.000	0.000	-24.423

Traceless
	x	y	z
x	-1.628	0.912	0.000
y	0.912	-0.493	0.000
z	0.000	0.000	2.121

Polar
3z²-r²	4.241
x²-y²	-0.757
xy	0.912
xz	0.000
yz	0.000

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

	x	y	z
x	6.598	-0.511	0.000
y	-0.511	6.707	0.000
z	0.000	0.000	5.625

<r²> (average value of r²) Å²

<r²>	100.779
(<r²>)^1/2	10.039

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.409237
Energy at 298.15K	-210.418004
HF Energy	-210.409237
Nuclear repulsion energy	133.838523

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3753	40.18
2	A	3615	3458	4.55
3	A	3534	3380	1.23
4	A	3107	2972	30.95
5	A	3065	2932	56.41
6	A	3034	2902	35.63
7	A	2996	2866	60.30
8	A	1667	1594	24.65
9	A	1508	1443	5.44
10	A	1477	1413	3.79
11	A	1448	1385	0.79
12	A	1403	1342	7.18
13	A	1393	1333	3.58
14	A	1304	1247	30.02
15	A	1266	1211	20.41
16	A	1171	1121	0.87
17	A	1137	1088	8.37
18	A	1111	1063	79.01
19	A	1026	982	22.57
20	A	903	863	57.83
21	A	871	833	89.31
22	A	826	790	47.12
23	A	507	485	15.78
24	A	342	327	26.47
25	A	261	249	44.63
26	A	237	227	81.29
27	A	153	147	14.50

Unscaled Zero Point Vibrational Energy (zpe) 21641.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20702.2 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/aug-cc-pVTZ

A	B	C
0.50697	0.17616	0.14873

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.536	-0.523	0.076
C2	-0.684	0.597	-0.293
C3	0.722	0.562	0.284
O4	1.363	-0.606	-0.194
H5	-1.689	-0.546	1.076
H6	-1.090	-1.395	-0.178
H7	-1.166	1.525	0.018
H8	-0.607	0.626	-1.382
H9	1.264	1.464	-0.025
H10	0.666	0.558	1.380
H11	2.237	-0.675	0.186

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4546	2.5139	2.9126	1.0115	1.0112	2.0825	2.0755	3.4351	2.7781	3.7775
C2	1.4546		1.5204	2.3762	2.0468	2.0354	1.0914	1.0915	2.1495	2.1505	3.2216
C3	2.5139	1.5204		1.4153	2.7695	2.7063	2.1361	2.1319	1.0966	1.0976	1.9581
O4	2.9126	2.3762	1.4153		3.3064	2.5764	3.3138	2.6096	2.0791	2.0776	0.9555
H5	1.0115	2.0468	2.7695	3.3064		1.6279	2.3840	2.9295	3.7383	2.6192	4.0280
H6	1.0112	2.0354	2.7063	2.5764	1.6279		2.9274	2.4010	3.7062	3.0530	3.4230
H7	2.0825	1.0914	2.1361	3.3138	2.3840	2.9274		1.7547	2.4312	2.4797	4.0556
H8	2.0755	1.0915	2.1319	2.6096	2.9295	2.4010	1.7547		2.4589	3.0419	3.4984
H9	3.4351	2.1495	1.0966	2.0791	3.7383	3.7062	2.4312	2.4589		1.7755	2.3589
H10	2.7781	2.1505	1.0976	2.0776	2.6192	3.0530	2.4797	3.0419	1.7755		2.3264
H11	3.7775	3.2216	1.9581	0.9555	4.0280	3.4230	4.0556	3.4984	2.3589	2.3264

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.325	N1	C2	H7	108.926
N1	C2	H8	108.359	C2	N1	H5	110.918
C2	N1	H6	109.958	C2	C3	O4	108.026
C2	C3	H9	109.375	C2	C3	H10	109.391
C3	C2	H7	108.630	C3	C2	H8	108.298
C3	O4	H11	109.846	O4	C3	H9	111.090
O4	C3	H10	110.910	H5	N1	H6	107.183
H7	C2	H8	106.995	H9	C3	H10	108.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.476
2	C	-0.155
3	C	-0.271
4	O	-0.451
5	H	0.061
6	H	0.083
7	H	0.279
8	H	0.284
9	H	0.293
10	H	0.273
11	H	0.081

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

	x	y	z	Total
	1.817	0.820	1.659	2.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.719	-0.467	-0.004
y	-0.467	-24.932	-0.923
z	-0.004	-0.923	-25.033

Traceless
	x	y	z
x	-1.737	-0.467	-0.004
y	-0.467	0.944	-0.923
z	-0.004	-0.923	0.793

Polar
3z²-r²	1.585
x²-y²	-1.787
xy	-0.467
xz	-0.004
yz	-0.923

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

	x	y	z
x	6.799	0.114	0.080
y	0.114	6.230	-0.037
z	0.080	-0.037	5.823

<r²> (average value of r²) Å²

<r²>	89.305
(<r²>)^1/2	9.450

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.412291
Energy at 298.15K	-210.421367
HF Energy	-210.412291
Nuclear repulsion energy	134.815718

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3808	3643	63.80
2	A	3638	3480	6.00
3	A	3552	3397	0.73
4	A	3106	2971	37.88
5	A	3097	2962	29.48
6	A	3013	2883	68.99
7	A	2980	2851	64.20
8	A	1659	1587	31.46
9	A	1514	1448	1.83
10	A	1497	1432	5.89
11	A	1444	1381	54.81
12	A	1411	1350	15.05
13	A	1373	1313	5.32
14	A	1333	1275	3.41
15	A	1259	1204	24.25
16	A	1195	1143	3.80
17	A	1133	1084	59.36
18	A	1088	1041	47.51
19	A	1009	965	6.09
20	A	927	887	44.49
21	A	889	851	11.26
22	A	810	775	94.97
23	A	546	523	59.00
24	A	515	492	66.93
25	A	323	309	0.69
26	A	243	232	11.63
27	A	176	168	5.32

Unscaled Zero Point Vibrational Energy (zpe) 21767.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20822.4 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/aug-cc-pVTZ

A	B	C
0.48895	0.18669	0.15371

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.366	-0.560	0.120
C2	-0.632	0.647	-0.276
C3	0.784	0.553	0.271
O4	1.416	-0.628	-0.168
H5	-1.653	-0.504	1.089
H6	-2.205	-0.680	-0.430
H7	-1.104	1.576	0.063
H8	-0.585	0.671	-1.365
H9	1.385	1.396	-0.071
H10	0.755	0.589	1.369
H11	0.731	-1.308	-0.123

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4668	2.4256	2.7971	1.0121	1.0099	2.1521	2.0807	3.3804	2.7167	2.2401
C2	1.4668		1.5215	2.4152	2.0563	2.0633	1.0951	1.0906	2.1614	2.1532	2.3891
C3	2.4256	1.5215		1.4099	2.7790	3.3082	2.1575	2.1372	1.0900	1.0990	1.9037
O4	2.7971	2.4152	1.4099		3.3179	3.6300	3.3557	2.6693	2.0267	2.0692	0.9657
H5	1.0121	2.0563	2.7790	3.3179		1.6252	2.3827	2.9226	3.7656	2.6592	2.7929
H6	1.0099	2.0633	3.3082	3.6300	1.6252		2.5575	2.3071	4.1620	3.6889	3.0181
H7	2.1521	1.0951	2.1575	3.3557	2.3827	2.5575		1.7684	2.4993	2.4776	3.4238
H8	2.0807	1.0906	2.1372	2.6693	2.9226	2.3071	1.7684		2.4662	3.0466	2.6821
H9	3.3804	2.1614	1.0900	2.0267	3.7656	4.1620	2.4993	2.4662		1.7668	2.7826
H10	2.7167	2.1532	1.0990	2.0692	2.6592	3.6889	2.4776	3.0466	1.7668		2.4145
H11	2.2401	2.3891	1.9037	0.9657	2.7929	3.0181	3.4238	2.6821	2.7826	2.4145

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.516	N1	C2	H7	113.498
N1	C2	H8	107.997	C2	N1	H5	110.760
C2	N1	H6	111.501	C2	C3	O4	110.902
C2	C3	H9	110.633	C2	C3	H10	109.452
C3	C2	H7	110.020	C3	C2	H8	108.687
C3	O4	H11	104.979	O4	C3	H9	107.645
O4	C3	H10	110.514	H5	N1	H6	106.983
H7	C2	H8	108.008	H9	C3	H10	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.358
2	C	-0.231
3	C	-0.189
4	O	-0.584
5	H	0.052
6	H	0.041
7	H	0.303
8	H	0.266
9	H	0.302
10	H	0.221
11	H	0.178

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

	x	y	z	Total
	-2.781	1.123	0.576	3.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.737	1.999	0.456
y	1.999	-25.636	-0.299
z	0.456	-0.299	-24.645

Traceless
	x	y	z
x	-1.597	1.999	0.456
y	1.999	0.055	-0.299
z	0.456	-0.299	1.542

Polar
3z²-r²	3.083
x²-y²	-1.101
xy	1.999
xz	0.456
yz	-0.299

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

	x	y	z
x	6.586	0.076	0.001
y	0.076	6.356	0.066
z	0.001	0.066	5.749

<r²> (average value of r²) Å²

<r²>	87.120
(<r²>)^1/2	9.334

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-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)