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/cc-pVTZ

	hartrees
Energy at 0K	-210.401697
Energy at 298.15K	-210.410416
HF Energy	-210.401697
Nuclear repulsion energy	131.432971

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3745	33.31
2	A'	3533	3377	0.65
3	A'	3066	2931	34.93
4	A'	2981	2850	66.82
5	A'	1667	1594	22.82
6	A'	1528	1460	2.96
7	A'	1504	1438	2.31
8	A'	1461	1396	0.67
9	A'	1369	1309	4.48
10	A'	1255	1200	56.01
11	A'	1127	1077	2.94
12	A'	1102	1053	101.61
13	A'	1030	985	20.75
14	A'	843	805	188.39
15	A'	476	455	17.04
16	A'	287	275	0.79
17	A"	3615	3456	0.39
18	A"	3111	2974	34.75
19	A"	3014	2881	54.04
20	A"	1379	1319	0.03
21	A"	1317	1259	1.01
22	A"	1216	1162	1.24
23	A"	1010	966	0.13
24	A"	801	765	0.07
25	A"	291	279	90.33
26	A"	260	248	60.93
27	A"	131	125	6.26

Unscaled Zero Point Vibrational Energy (zpe) 21644.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 20692.4 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/cc-pVTZ

A	B	C
0.95181	0.12995	0.12170

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.250	1.412	0.000
C2	0.049	0.760	0.000
C3	0.000	-0.761	0.000
O4	1.326	-1.245	0.000
H5	-1.788	1.154	0.815
H6	-1.788	1.154	-0.815
H7	0.610	1.091	-0.875
H8	0.610	1.091	0.875
H9	-0.553	-1.102	-0.886
H10	-0.553	-1.102	0.886
H11	1.315	-2.201	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4535	2.5072	3.7011	1.0103	1.0103	2.0805	2.0805	2.7548	2.7548	4.4312
C2	1.4535		1.5216	2.3773	2.0481	2.0481	1.0908	1.0908	2.1473	2.1473	3.2202
C3	2.5072	1.5216		1.4114	2.7444	2.7444	2.1369	2.1369	1.0982	1.0982	1.9501
O4	3.7011	2.3773	1.4114		4.0151	4.0151	2.5952	2.5952	2.0820	2.0820	0.9555
H5	1.0103	2.0481	2.7444	4.0151		1.6306	2.9346	2.3997	3.0835	2.5729	4.6427
H6	1.0103	2.0481	2.7444	4.0151	1.6306		2.3997	2.9346	2.5729	3.0835	4.6427
H7	2.0805	1.0908	2.1369	2.5952	2.9346	2.3997		1.7498	2.4816	3.0426	3.4781
H8	2.0805	1.0908	2.1369	2.5952	2.3997	2.9346	1.7498		3.0426	2.4816	3.4781
H9	2.7548	2.1473	1.0982	2.0820	3.0835	2.5729	2.4816	3.0426		1.7711	2.3418
H10	2.7548	2.1473	1.0982	2.0820	2.5729	3.0835	3.0426	2.4816	1.7711		2.3418
H11	4.4312	3.2202	1.9501	0.9555	4.6427	4.6427	3.4781	3.4781	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	114.840	N1	C2	H7	108.878
N1	C2	H8	108.878	C2	N1	H5	111.187
C2	N1	H6	111.187	C2	C3	O4	108.235
C2	C3	H9	109.023	C2	C3	H10	109.023
C3	C2	H7	108.641	C3	C2	H8	108.641
C3	O4	H11	109.446	O4	C3	H9	111.513
O4	C3	H10	111.513	H5	N1	H6	107.605
H7	C2	H8	106.657	H9	C3	H10	107.485

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.316
2	C	-0.083
3	C	0.027
4	O	-0.324
5	H	0.121
6	H	0.121
7	H	0.094
8	H	0.094
9	H	0.040
10	H	0.040
11	H	0.187

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

	x	y	z	Total
	-1.423	-2.122	0.000	2.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.349	0.733	0.000
y	0.733	-25.719	0.000
z	0.000	0.000	-24.224

Traceless
	x	y	z
x	-1.377	0.733	0.000
y	0.733	-0.433	0.000
z	0.000	0.000	1.810

Polar
3z²-r²	3.619
x²-y²	-0.629
xy	0.733
xz	0.000
yz	0.000

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

	x	y	z
x	5.915	-0.434	0.000
y	-0.434	5.914	0.000
z	0.000	0.000	5.118

<r²> (average value of r²) Å²

<r²>	100.388
(<r²>)^1/2	10.019

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-210.403529
Energy at 298.15K	-210.412338
HF Energy	-210.403529
Nuclear repulsion energy	134.008546

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3927	3754	36.82
2	A	3608	3449	2.49
3	A	3526	3371	0.98
4	A	3106	2969	33.79
5	A	3064	2929	58.12
6	A	3029	2896	43.40
7	A	2991	2860	62.24
8	A	1669	1596	23.57
9	A	1512	1446	4.32
10	A	1479	1414	3.27
11	A	1453	1389	0.78
12	A	1405	1343	6.14
13	A	1395	1334	4.04
14	A	1306	1248	34.91
15	A	1269	1213	19.29
16	A	1174	1122	1.39
17	A	1143	1092	6.32
18	A	1115	1066	81.57
19	A	1030	985	25.99
20	A	917	877	107.68
21	A	878	840	65.71
22	A	835	798	31.95
23	A	510	488	17.01
24	A	344	329	28.04
25	A	271	259	34.22
26	A	241	231	91.78
27	A	158	151	13.40

Unscaled Zero Point Vibrational Energy (zpe) 21677.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 20723.3 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/cc-pVTZ

A	B	C
0.50419	0.17786	0.14960

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.530	-0.526	0.076
C2	-0.684	0.598	-0.292
C3	0.723	0.564	0.283
O4	1.355	-0.607	-0.195
H5	-1.675	-0.547	1.076
H6	-1.067	-1.390	-0.172
H7	-1.169	1.525	0.019
H8	-0.607	0.629	-1.380
H9	1.266	1.465	-0.027
H10	0.665	0.564	1.379
H11	2.228	-0.676	0.188

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4539	2.5110	2.8986	1.0114	1.0111	2.0834	2.0750	3.4342	2.7759	3.7623
C2	1.4539		1.5199	2.3704	2.0409	2.0275	1.0916	1.0917	2.1506	2.1481	3.2139
C3	2.5110	1.5199		1.4142	2.7591	2.6880	2.1377	2.1301	1.0971	1.0980	1.9521
O4	2.8986	2.3704	1.4142		3.2860	2.5447	3.3107	2.6042	2.0817	2.0794	0.9553
H5	1.0114	2.0409	2.7591	3.2860		1.6246	2.3807	2.9257	3.7304	2.6080	4.0044
H6	1.0111	2.0275	2.6880	2.5447	1.6246		2.9228	2.3967	3.6896	3.0368	3.3898
H7	2.0834	1.0916	2.1377	3.3107	2.3807	2.9228		1.7547	2.4356	2.4771	4.0504
H8	2.0750	1.0917	2.1301	2.6042	2.9257	2.3967	1.7547		2.4575	3.0394	3.4920
H9	3.4342	2.1506	1.0971	2.0817	3.7304	3.6896	2.4356	2.4575		1.7752	2.3571
H10	2.7759	2.1481	1.0980	2.0794	2.6080	3.0368	2.4771	3.0394	1.7752		2.3230
H11	3.7623	3.2139	1.9521	0.9553	4.0044	3.3898	4.0504	3.4920	2.3571	2.3230

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.197	N1	C2	H7	109.032
N1	C2	H8	108.367	C2	N1	H5	110.474
C2	N1	H6	109.358	C2	C3	O4	107.731
C2	C3	H9	109.467	C2	C3	H10	109.221
C3	C2	H7	108.775	C3	C2	H8	108.189
C3	O4	H11	109.422	O4	C3	H9	111.352
O4	C3	H10	111.109	H5	N1	H6	106.887
H7	C2	H8	106.975	H9	C3	H10	107.937

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.313
2	C	-0.078
3	C	0.019
4	O	-0.332
5	H	0.113
6	H	0.132
7	H	0.084
8	H	0.089
9	H	0.051
10	H	0.044
11	H	0.190

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

	x	y	z	Total
	1.829	0.720	1.666	2.576
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.163	-0.604	-0.035
y	-0.604	-24.641	-0.941
z	-0.035	-0.941	-24.779

Traceless
	x	y	z
x	-1.453	-0.604	-0.035
y	-0.604	0.830	-0.941
z	-0.035	-0.941	0.622

Polar
3z²-r²	1.245
x²-y²	-1.522
xy	-0.604
xz	-0.035
yz	-0.941

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

	x	y	z
x	6.006	0.081	0.032
y	0.081	5.647	-0.023
z	0.032	-0.023	5.255

<r²> (average value of r²) Å²

<r²>	88.657
(<r²>)^1/2	9.416

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-210.406992
Energy at 298.15K	-210.416118
HF Energy	-210.406992
Nuclear repulsion energy	135.003828

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3634	66.63
2	A	3637	3477	3.96
3	A	3549	3393	0.53
4	A	3105	2968	41.71
5	A	3095	2959	31.67
6	A	3013	2880	71.17
7	A	2973	2843	70.60
8	A	1659	1586	30.62
9	A	1520	1453	1.03
10	A	1499	1433	6.59
11	A	1454	1390	75.59
12	A	1414	1351	11.61
13	A	1381	1320	4.22
14	A	1335	1277	2.76
15	A	1263	1208	24.08
16	A	1201	1148	3.72
17	A	1135	1085	63.85
18	A	1091	1043	37.70
19	A	1012	968	7.25
20	A	934	892	51.15
21	A	892	852	10.63
22	A	820	784	91.76
23	A	555	531	82.63
24	A	528	504	45.58
25	A	324	310	0.79
26	A	250	239	12.15
27	A	186	178	5.87

Unscaled Zero Point Vibrational Energy (zpe) 21812.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 20852.6 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/cc-pVTZ

A	B	C
0.48635	0.18873	0.15462

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.561	0.119
C2	-0.631	0.651	-0.273
C3	0.787	0.554	0.269
O4	1.405	-0.633	-0.169
H5	-1.644	-0.504	1.088
H6	-2.199	-0.676	-0.428
H7	-1.104	1.579	0.069
H8	-0.586	0.677	-1.362
H9	1.390	1.392	-0.080
H10	0.761	0.598	1.367
H11	0.709	-1.300	-0.116

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4662	2.4214	2.7789	1.0121	1.0099	2.1549	2.0789	3.3767	2.7184	2.2071
C2	1.4662		1.5210	2.4099	2.0522	2.0596	1.0956	1.0906	2.1612	2.1519	2.3719
C3	2.4214	1.5210		1.4084	2.7745	3.3031	2.1599	2.1353	1.0902	1.0994	1.8946
O4	2.7789	2.4099	1.4084		3.3007	3.6134	3.3534	2.6658	2.0272	2.0712	0.9655
H5	1.0121	2.0522	2.7745	3.3007		1.6237	2.3809	2.9186	3.7635	2.6601	2.7600
H6	1.0099	2.0596	3.3031	3.6134	1.6237		2.5550	2.3030	4.1563	3.6886	2.9899
H7	2.1549	1.0956	2.1599	3.3534	2.3809	2.5550		1.7684	2.5053	2.4754	3.4066
H8	2.0789	1.0906	2.1353	2.6658	2.9186	2.3030	1.7684		2.4611	3.0446	2.6718
H9	3.3767	2.1612	1.0902	2.0272	3.7635	4.1563	2.5053	2.4611		1.7668	2.7768
H10	2.7184	2.1519	1.0994	2.0712	2.6601	3.6886	2.4754	3.0446	1.7668		2.4087
H11	2.2071	2.3719	1.8946	0.9655	2.7600	2.9899	3.4066	2.6718	2.7768	2.4087

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.294	N1	C2	H7	113.748
N1	C2	H8	107.897	C2	N1	H5	110.465
C2	N1	H6	111.232	C2	C3	O4	110.648
C2	C3	H9	110.640	C2	C3	H10	109.364
C3	C2	H7	110.213	C3	C2	H8	108.580
C3	O4	H11	104.348	O4	C3	H9	107.779
O4	C3	H10	110.762	H5	N1	H6	106.841
H7	C2	H8	107.976	H9	C3	H10	107.595

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.339
2	C	-0.107
3	C	0.063
4	O	-0.364
5	H	0.133
6	H	0.138
7	H	0.071
8	H	0.094
9	H	0.069
10	H	0.040
11	H	0.202

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

	x	y	z	Total
	-2.805	1.039	0.555	3.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.245	1.973	0.333
y	1.973	-25.342	-0.291
z	0.333	-0.291	-24.406

Traceless
	x	y	z
x	-1.371	1.973	0.333
y	1.973	-0.016	-0.291
z	0.333	-0.291	1.388

Polar
3z²-r²	2.776
x²-y²	-0.903
xy	1.973
xz	0.333
yz	-0.291

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

	x	y	z
x	5.985	0.184	0.031
y	0.184	5.671	0.046
z	0.031	0.046	5.215

<r²> (average value of r²) Å²

<r²>	86.507
(<r²>)^1/2	9.301

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: wB97X-D/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/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)