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 BLYP/6-31G*

	hartrees
Energy at 0K	-210.281828
Energy at 298.15K	-210.290456
HF Energy	-210.281828
Nuclear repulsion energy	129.410456

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3557	2.24
2	A'	3321	3294	6.25
3	A'	2979	2955	37.77
4	A'	2869	2846	76.05
5	A'	1657	1643	15.94
6	A'	1512	1500	4.33
7	A'	1484	1472	2.21
8	A'	1428	1416	3.55
9	A'	1341	1330	4.49
10	A'	1225	1215	65.35
11	A'	1070	1062	5.66
12	A'	1016	1008	78.16
13	A'	980	972	20.27
14	A'	857	850	178.52
15	A'	451	447	16.50
16	A'	273	271	1.05
17	A"	3405	3377	4.23
18	A"	3021	2996	40.32
19	A"	2891	2867	83.52
20	A"	1361	1350	0.32
21	A"	1285	1275	1.84
22	A"	1180	1171	0.77
23	A"	989	981	0.05
24	A"	781	775	0.25
25	A"	318	316	80.45
26	A"	264	262	81.77
27	A"	133	132	6.18

Unscaled Zero Point Vibrational Energy (zpe) 20838.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20669.4 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 BLYP/6-31G*

A	B	C
0.92387	0.12598	0.11792

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.346	1.366	0.000
C2	0.000	0.770	0.000
C3	0.047	-0.774	0.000
O4	1.418	-1.186	0.000
H5	-1.877	1.070	0.824
H6	-1.877	1.070	-0.824
H7	0.549	1.137	-0.884
H8	0.549	1.137	0.884
H9	-0.500	-1.149	-0.893
H10	-0.500	-1.149	0.893
H11	1.455	-2.161	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4718	2.5526	3.7614	1.0246	1.0246	2.1034	2.1034	2.7994	2.7994	4.5031
C2	1.4718		1.5441	2.4155	2.0723	2.0723	1.1033	1.1033	2.1748	2.1748	3.2715
C3	2.5526	1.5441		1.4317	2.7894	2.7894	2.1642	2.1642	1.1126	1.1126	1.9765
O4	3.7614	2.4155	1.4317		4.0776	4.0776	2.6326	2.6326	2.1162	2.1162	0.9752
H5	1.0246	2.0723	2.7894	4.0776		1.6489	2.9683	2.4283	3.1258	2.6125	4.7139
H6	1.0246	2.0723	2.7894	4.0776	1.6489		2.4283	2.9683	2.6125	3.1258	4.7139
H7	2.1034	1.1033	2.1642	2.6326	2.9683	2.4283		1.7673	2.5154	3.0797	3.5317
H8	2.1034	1.1033	2.1642	2.6326	2.4283	2.9683	1.7673		3.0797	2.5154	3.5317
H9	2.7994	2.1748	1.1126	2.1162	3.1258	2.6125	2.5154	3.0797		1.7864	2.3758
H10	2.7994	2.1748	1.1126	2.1162	2.6125	3.1258	3.0797	2.5154	1.7864		2.3758
H11	4.5031	3.2715	1.9765	0.9752	4.7139	4.7139	3.5317	3.5317	2.3758	2.3758

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.620	N1	C2	H7	108.692
N1	C2	H8	108.692	C2	N1	H5	110.948
C2	N1	H6	110.948	C2	C3	O4	108.469
C2	C3	H9	108.807	C2	C3	H10	108.807
C3	C2	H7	108.515	C3	C2	H8	108.515
C3	O4	H11	108.932	O4	C3	H9	111.941
O4	C3	H10	111.941	H5	N1	H6	107.161
H7	C2	H8	106.428	H9	C3	H10	106.791

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.657
2	C	-0.127
3	C	-0.030
4	O	-0.574
5	H	0.274
6	H	0.274
7	H	0.139
8	H	0.139
9	H	0.094
10	H	0.094
11	H	0.372

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

	x	y	z	Total
	-1.287	-2.365	0.000	2.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.234	0.857	0.000
y	0.857	-25.881	0.000
z	0.000	0.000	-24.445

Traceless
	x	y	z
x	-1.071	0.857	0.000
y	0.857	-0.541	0.000
z	0.000	0.000	1.612

Polar
3z²-r²	3.224
x²-y²	-0.353
xy	0.857
xz	0.000
yz	0.000

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

	x	y	z
x	5.525	-0.577	0.000
y	-0.577	5.216	0.000
z	0.000	0.000	4.644

<r²> (average value of r²) Å²

<r²>	102.987
(<r²>)^1/2	10.148

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-210.284094
Energy at 298.15K	-210.292802
HF Energy	-210.284094
Nuclear repulsion energy	132.094363

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3572	5.66
2	A	3407	3380	1.71
3	A	3321	3294	6.15
4	A	3008	2984	40.02
5	A	2969	2945	51.27
6	A	2906	2882	81.56
7	A	2880	2856	73.36
8	A	1662	1648	17.15
9	A	1503	1491	5.33
10	A	1465	1453	1.66
11	A	1415	1404	4.42
12	A	1377	1366	0.30
13	A	1364	1353	16.37
14	A	1273	1263	40.04
15	A	1222	1213	11.17
16	A	1143	1133	7.76
17	A	1108	1099	18.31
18	A	1032	1024	66.89
19	A	987	979	7.23
20	A	922	914	156.23
21	A	838	831	30.54
22	A	811	805	24.42
23	A	495	491	21.14
24	A	346	343	36.16
25	A	282	280	32.12
26	A	236	234	87.64
27	A	160	159	15.11

Unscaled Zero Point Vibrational Energy (zpe) 20866.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20697.3 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 BLYP/6-31G*

A	B	C
0.48590	0.17419	0.14573

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.557	-0.528	0.078
C2	-0.692	0.603	-0.293
C3	0.740	0.575	0.279
O4	1.369	-0.624	-0.193
H5	-1.696	-0.550	1.094
H6	-1.084	-1.403	-0.170
H7	-1.180	1.543	0.019
H8	-0.620	0.630	-1.395
H9	1.290	1.485	-0.044
H10	0.688	0.598	1.390
H11	2.261	-0.684	0.194

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4717	2.5559	2.9404	1.0258	1.0248	2.1067	2.0949	3.4896	2.8336	3.8234
C2	1.4717		1.5423	2.4007	2.0644	2.0473	1.1044	1.1042	2.1843	2.1765	3.2582
C3	2.5559	1.5423		1.4339	2.8040	2.7272	2.1656	2.1572	1.1121	1.1122	1.9765
O4	2.9404	2.4007	1.4339		3.3256	2.5738	3.3523	2.6400	2.1156	2.1130	0.9746
H5	1.0258	2.0644	2.8040	3.3256		1.6433	2.4094	2.9571	3.7890	2.6623	4.0608
H6	1.0248	2.0473	2.7272	2.5738	1.6433		2.9538	2.4179	3.7408	3.0944	3.4409
H7	2.1067	1.1044	2.1656	3.3523	2.4094	2.9538		1.7738	2.4715	2.5021	4.1026
H8	2.0949	1.1042	2.1572	2.6400	2.9571	2.4179	1.7738		2.4911	3.0766	3.5427
H9	3.4896	2.1843	1.1121	2.1156	3.7890	3.7408	2.4715	2.4911		1.7906	2.3882
H10	2.8336	2.1765	1.1122	2.1130	2.6623	3.0944	2.5021	3.0766	1.7906		2.3558
H11	3.8234	3.2582	1.9765	0.9746	4.0608	3.4409	4.1026	3.5427	2.3882	2.3558

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.975	N1	C2	H7	108.897
N1	C2	H8	107.989	C2	N1	H5	110.228
C2	N1	H6	108.867	C2	C3	O4	107.482
C2	C3	H9	109.690	C2	C3	H10	109.082
C3	C2	H7	108.692	C3	C2	H8	108.057
C3	O4	H11	108.797	O4	C3	H9	111.781
O4	C3	H10	111.556	H5	N1	H6	106.524
H7	C2	H8	106.865	H9	C3	H10	107.228

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.656
2	C	-0.126
3	C	-0.029
4	O	-0.579
5	H	0.267
6	H	0.291
7	H	0.122
8	H	0.138
9	H	0.101
10	H	0.095
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
	1.987	0.626	1.700	2.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.343	-0.734	-0.035
y	-0.734	-24.733	-1.039
z	-0.035	-1.039	-24.814

Traceless
	x	y	z
x	-1.569	-0.734	-0.035
y	-0.734	0.845	-1.039
z	-0.035	-1.039	0.724

Polar
3z²-r²	1.448
x²-y²	-1.610
xy	-0.734
xz	-0.035
yz	-1.039

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

	x	y	z
x	5.480	0.077	-0.074
y	0.077	5.206	-0.001
z	-0.074	-0.001	4.708

<r²> (average value of r²) Å²

<r²>	90.549
(<r²>)^1/2	9.516

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-210.288028
Energy at 298.15K	-210.297096
HF Energy	-210.288028
Nuclear repulsion energy	133.244427

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3420	55.32
2	A	3440	3412	0.49
3	A	3351	3324	2.11
4	A	3012	2988	46.82
5	A	2999	2975	39.38
6	A	2901	2877	91.68
7	A	2849	2826	92.86
8	A	1648	1635	23.19
9	A	1502	1490	0.63
10	A	1483	1471	5.50
11	A	1434	1423	102.09
12	A	1383	1372	9.55
13	A	1353	1342	1.23
14	A	1300	1289	2.71
15	A	1231	1222	21.87
16	A	1166	1156	11.20
17	A	1065	1057	30.21
18	A	1024	1016	38.64
19	A	987	979	7.52
20	A	920	913	72.88
21	A	849	842	10.22
22	A	813	807	72.82
23	A	591	586	129.38
24	A	529	525	9.04
25	A	319	316	0.48
26	A	273	270	15.53
27	A	183	181	7.47

Unscaled Zero Point Vibrational Energy (zpe) 21025.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20855.5 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 BLYP/6-31G*

A	B	C
0.46740	0.18645	0.15151

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.387	-0.567	0.119
C2	-0.645	0.651	-0.276
C3	0.792	0.553	0.276
O4	1.442	-0.627	-0.175
H5	-1.681	-0.510	1.100
H6	-2.234	-0.689	-0.442
H7	-1.114	1.607	0.046
H8	-0.591	0.665	-1.378
H9	1.390	1.415	-0.065
H10	0.753	0.605	1.389
H11	0.765	-1.330	-0.083

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4811	2.4557	2.8456	1.0254	1.0235	2.1924	2.0958	3.4174	2.7504	2.2924
C2	1.4811		1.5424	2.4498	2.0777	2.0860	1.1121	1.1026	2.1836	2.1742	2.4394
C3	2.4557	1.5424		1.4211	2.8150	3.3494	2.1899	2.1587	1.1032	1.1148	1.9173
O4	2.8456	2.4498	1.4211		3.3753	3.6871	3.4021	2.6929	2.0460	2.1067	0.9804
H5	1.0254	2.0777	2.8150	3.3753		1.6484	2.4315	2.9506	3.8071	2.6919	2.8379
H6	1.0235	2.0860	3.3494	3.6871	1.6484		2.6008	2.3254	4.2079	3.7347	3.0881
H7	2.1924	1.1121	2.1899	3.4021	2.4315	2.6008		1.7855	2.5138	2.5080	3.4888
H8	2.0958	1.1026	2.1587	2.6929	2.9506	2.3254	1.7855		2.4921	3.0760	2.7375
H9	3.4174	2.1836	1.1032	2.0460	3.8071	4.2079	2.5138	2.4921		1.7826	2.8155
H10	2.7504	2.1742	1.1148	2.1067	2.6919	3.7347	2.5080	3.0760	1.7826		2.4311
H11	2.2924	2.4394	1.9173	0.9804	2.8379	3.0881	3.4888	2.7375	2.8155	2.4311

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.605	N1	C2	H7	114.698
N1	C2	H8	107.513	C2	N1	H5	110.663
C2	N1	H6	111.487	C2	C3	O4	111.452
C2	C3	H9	110.147	C2	C3	H10	108.747
C3	C2	H7	110.118	C3	C2	H8	108.248
C3	O4	H11	104.454	O4	C3	H9	107.634
O4	C3	H10	111.788	H5	N1	H6	107.133
H7	C2	H8	107.450	H9	C3	H10	106.970

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.685
2	C	-0.146
3	C	0.008
4	O	-0.591
5	H	0.286
6	H	0.291
7	H	0.105
8	H	0.137
9	H	0.122
10	H	0.091
11	H	0.381

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

	x	y	z	Total
	-2.997	1.024	0.556	3.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.765	1.962	0.236
y	1.962	-25.539	-0.344
z	0.236	-0.344	-24.551

Traceless
	x	y	z
x	-0.720	1.962	0.236
y	1.962	-0.381	-0.344
z	0.236	-0.344	1.101

Polar
3z²-r²	2.202
x²-y²	-0.226
xy	1.962
xz	0.236
yz	-0.344

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

	x	y	z
x	5.500	0.265	-0.021
y	0.265	5.155	0.067
z	-0.021	0.067	4.716

<r²> (average value of r²) Å²

<r²>	87.949
(<r²>)^1/2	9.378

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: BLYP/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: BLYP/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)