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 HF/Def2TZVPP

	hartrees
Energy at 0K	-209.196990
Energy at 298.15K	-209.205881
HF Energy	-209.196990
Nuclear repulsion energy	132.177517

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4189	3797	60.65
2	A'	3728	3379	0.62
3	A'	3188	2889	43.78
4	A'	3120	2828	74.40
5	A'	1795	1627	26.36
6	A'	1648	1494	4.03
7	A'	1622	1470	1.25
8	A'	1590	1441	1.01
9	A'	1483	1344	10.44
10	A'	1335	1210	84.63
11	A'	1186	1075	28.20
12	A'	1166	1057	93.35
13	A'	1090	988	23.58
14	A'	892	808	195.06
15	A'	504	457	17.33
16	A'	311	282	0.87
17	A"	3808	3451	1.83
18	A"	3227	2925	57.63
19	A"	3142	2848	60.26
20	A"	1485	1346	0.08
21	A"	1421	1288	0.20
22	A"	1315	1192	2.77
23	A"	1072	972	0.12
24	A"	846	767	0.40
25	A"	297	269	88.82
26	A"	257	233	78.78
27	A"	152	137	7.68

Unscaled Zero Point Vibrational Energy (zpe) 22932.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20786.4 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 HF/Def2TZVPP

A	B	C
0.96480	0.13094	0.12266

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.245	1.408	0.000
C2	0.051	0.759	0.000
C3	0.000	-0.760	0.000
O4	1.314	-1.245	0.000
H5	-1.781	1.166	0.806
H6	-1.781	1.166	-0.806
H7	0.607	1.088	-0.869
H8	0.607	1.088	0.869
H9	-0.540	-1.108	-0.878
H10	-0.540	-1.108	0.878
H11	1.320	-2.183	0.000

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4496	2.4994	3.6856	0.9977	0.9977	2.0706	2.0706	2.7567	2.7567	4.4127
C2	1.4496		1.5191	2.3682	2.0423	2.0423	1.0828	1.0828	2.1464	2.1464	3.2036
C3	2.4994	1.5191		1.4007	2.7433	2.7433	2.1301	2.1301	1.0884	1.0884	1.9413
O4	3.6856	2.3682	1.4007		4.0044	4.0044	2.5878	2.5878	2.0559	2.0559	0.9382
H5	0.9977	2.0423	2.7433	4.0044		1.6118	2.9177	2.3900	3.0898	2.5913	4.6342
H6	0.9977	2.0423	2.7433	4.0044	1.6118		2.3900	2.9177	2.5913	3.0898	4.6342
H7	2.0706	1.0828	2.1301	2.5878	2.9177	2.3900		1.7380	2.4777	3.0320	3.4586
H8	2.0706	1.0828	2.1301	2.5878	2.3900	2.9177	1.7380		3.0320	2.4777	3.4586
H9	2.7567	2.1464	1.0884	2.0559	3.0898	2.5913	2.4777	3.0320		1.7570	2.3206
H10	2.7567	2.1464	1.0884	2.0559	2.5913	3.0898	3.0320	2.4777	1.7570		2.3206
H11	4.4127	3.2036	1.9413	0.9382	4.6342	4.6342	3.4586	3.4586	2.3206	2.3206

picture of monoethanolamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.665	N1	C2	H7	108.835
N1	C2	H8	108.835	C2	N1	H5	111.807
C2	N1	H6	111.807	C2	C3	O4	108.333
C2	C3	H9	109.692	C2	C3	H10	109.692
C3	C2	H7	108.737	C3	C2	H8	108.737
C3	O4	H11	110.636	O4	C3	H9	110.745
O4	C3	H10	110.745	H5	N1	H6	107.755
H7	C2	H8	106.743	H9	C3	H10	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.404
2	C	0.110
3	C	0.127
4	O	-0.414
5	H	0.129
6	H	0.129
7	H	0.044
8	H	0.044
9	H	0.019
10	H	0.019
11	H	0.198

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

	x	y	z	Total
	-1.529	-2.199	0.000	2.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.668	0.856	0.000
y	0.856	-25.944	0.000
z	0.000	0.000	-24.222

Traceless
	x	y	z
x	-1.585	0.856	0.000
y	0.856	-0.498	0.000
z	0.000	0.000	2.084

Polar
3z²-r²	4.168
x²-y²	-0.725
xy	0.856
xz	0.000
yz	0.000

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

	x	y	z
x	5.588	-0.421	0.000
y	-0.421	5.549	0.000
z	0.000	0.000	4.891

<r²> (average value of r²) Å²

<r²>	99.880
(<r²>)^1/2	9.994

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-209.198303
Energy at 298.15K	-209.207322
HF Energy	-209.198303
Nuclear repulsion energy	134.545550

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4188	3796	63.22
2	A	3807	3450	4.94
3	A	3727	3378	1.40
4	A	3211	2911	56.66
5	A	3178	2880	85.16
6	A	3150	2855	44.78
7	A	3123	2831	64.61
8	A	1798	1630	28.29
9	A	1641	1487	4.12
10	A	1606	1456	2.07
11	A	1581	1433	1.51
12	A	1515	1373	15.23
13	A	1502	1362	1.81
14	A	1404	1273	36.15
15	A	1362	1235	35.42
16	A	1253	1136	12.96
17	A	1204	1091	7.82
18	A	1200	1088	81.73
19	A	1094	992	30.77
20	A	972	881	139.86
21	A	935	848	32.15
22	A	891	807	44.66
23	A	543	492	16.76
24	A	366	332	29.25
25	A	282	256	32.10
26	A	264	239	110.75
27	A	175	159	17.16

Unscaled Zero Point Vibrational Energy (zpe) 22986.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20834.9 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 HF/Def2TZVPP

A	B	C
0.51539	0.17667	0.14934

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.538	-0.518	0.076
C2	-0.683	0.594	-0.292
C3	0.721	0.553	0.285
O4	1.368	-0.598	-0.193
H5	-1.692	-0.544	1.062
H6	-1.109	-1.382	-0.178
H7	-1.158	1.517	0.021
H8	-0.609	0.625	-1.372
H9	1.263	1.446	-0.017
H10	0.675	0.540	1.372
H11	2.229	-0.669	0.171

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4498	2.5087	2.9199	0.9987	0.9979	2.0706	2.0656	3.4220	2.7749	3.7721
C2	1.4498		1.5183	2.3743	2.0356	2.0246	1.0843	1.0835	2.1419	2.1488	3.2080
C3	2.5087	1.5183		1.4042	2.7615	2.7032	2.1285	2.1261	1.0872	1.0884	1.9444
O4	2.9199	2.3743	1.4042		3.3077	2.5984	3.3017	2.6070	2.0542	2.0555	0.9381
H5	0.9987	2.0356	2.7615	3.3077		1.6065	2.3695	2.9094	3.7214	2.6216	4.0230
H6	0.9979	2.0246	2.7032	2.5984	1.6065		2.9064	2.3889	3.6945	3.0467	3.4320
H7	2.0706	1.0843	2.1285	3.3017	2.3695	2.9064		1.7427	2.4223	2.4787	4.0344
H8	2.0656	1.0835	2.1261	2.6070	2.9094	2.3889	1.7427		2.4525	3.0315	3.4807
H9	3.4220	2.1419	1.0872	2.0542	3.7214	3.6945	2.4223	2.4525		1.7591	2.3326
H10	2.7749	2.1488	1.0884	2.0555	2.6216	3.0467	2.4787	3.0315	1.7591		2.3060
H11	3.7721	3.2080	1.9444	0.9381	4.0230	3.4320	4.0344	3.4807	2.3326	2.3060

picture of monoethanolamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.372	N1	C2	H7	108.736
N1	C2	H8	108.383	C2	N1	H5	111.142
C2	N1	H6	110.245	C2	C3	O4	108.608
C2	C3	H9	109.471	C2	C3	H10	109.950
C3	C2	H7	108.591	C3	C2	H8	108.446
C3	O4	H11	110.649	O4	C3	H9	110.435
O4	C3	H10	110.464	H5	N1	H6	107.145
H7	C2	H8	107.003	H9	C3	H10	107.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.400
2	C	0.111
3	C	0.118
4	O	-0.421
5	H	0.121
6	H	0.146
7	H	0.030
8	H	0.042
9	H	0.032
10	H	0.022
11	H	0.198

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

	x	y	z	Total
	1.883	0.826	1.674	2.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.342	-0.277	-0.087
y	-0.277	-24.791	-0.893
z	-0.087	-0.893	-24.844

Traceless
	x	y	z
x	-1.525	-0.277	-0.087
y	-0.277	0.802	-0.893
z	-0.087	-0.893	0.722

Polar
3z²-r²	1.445
x²-y²	-1.551
xy	-0.277
xz	-0.087
yz	-0.893

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

	x	y	z
x	5.658	0.068	-0.008
y	0.068	5.363	-0.012
z	-0.008	-0.012	4.997

<r²> (average value of r²) Å²

<r²>	88.761
(<r²>)^1/2	9.421

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-209.200555
Energy at 298.15K	-209.209798
HF Energy	-209.200555
Nuclear repulsion energy	135.107489

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4136	3749	70.62
2	A	3816	3459	4.96
3	A	3734	3385	1.29
4	A	3219	2918	63.54
5	A	3205	2905	43.86
6	A	3126	2834	96.50
7	A	3110	2819	58.15
8	A	1792	1624	33.79
9	A	1639	1485	0.69
10	A	1623	1471	3.85
11	A	1572	1425	46.06
12	A	1534	1391	24.42
13	A	1484	1345	14.16
14	A	1437	1302	3.14
15	A	1356	1229	34.04
16	A	1280	1160	9.86
17	A	1215	1101	86.69
18	A	1153	1045	28.56
19	A	1085	984	16.27
20	A	1005	911	55.78
21	A	933	846	26.64
22	A	885	802	94.54
23	A	567	514	28.31
24	A	483	438	136.43
25	A	342	310	2.43
26	A	270	245	10.32
27	A	188	171	5.15

Unscaled Zero Point Vibrational Energy (zpe) 23094.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20932.6 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 HF/Def2TZVPP

A	B	C
0.50620	0.18177	0.15228

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.395	-0.555	0.119
C2	-0.634	0.628	-0.279
C3	0.781	0.544	0.274
O4	1.443	-0.607	-0.165
H5	-1.686	-0.489	1.072
H6	-2.223	-0.655	-0.426
H7	-1.101	1.552	0.052
H8	-0.588	0.651	-1.360
H9	1.364	1.393	-0.057
H10	0.755	0.570	1.362
H11	0.824	-1.318	-0.129

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4616	2.4423	2.8524	0.9986	0.9966	2.1282	2.0721	3.3815	2.7260	2.3595
C2	1.4616		1.5215	2.4195	2.0441	2.0476	1.0865	1.0825	2.1509	2.1509	2.4365
C3	2.4423	1.5215		1.3990	2.7907	3.3092	2.1462	2.1339	1.0815	1.0887	1.9058
O4	2.8524	2.4195	1.3990		3.3665	3.6754	3.3439	2.6710	2.0046	2.0469	0.9431
H5	0.9986	2.0441	2.7907	3.3665		1.6003	2.3553	2.9019	3.7571	2.6763	2.9033
H6	0.9966	2.0476	3.3092	3.6754	1.6003		2.5216	2.2920	4.1467	3.6832	3.1322
H7	2.1282	1.0865	2.1462	3.3439	2.3553	2.5216		1.7519	2.4725	2.4754	3.4605
H8	2.0721	1.0825	2.1339	2.6710	2.9019	2.2920	1.7519		2.4608	3.0363	2.7175
H9	3.3815	2.1509	1.0815	2.0046	3.7571	4.1467	2.4725	2.4608		1.7499	2.7649
H10	2.7260	2.1509	1.0887	2.0469	2.6763	3.6832	2.4754	3.0363	1.7499		2.4063
H11	2.3595	2.4365	1.9058	0.9431	2.9033	3.1322	3.4605	2.7175	2.7649	2.4063

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.899	N1	C2	H7	112.438
N1	C2	H8	108.149	C2	N1	H5	110.980
C2	N1	H6	111.409	C2	C3	O4	111.815
C2	C3	H9	110.302	C2	C3	H10	109.875
C3	C2	H7	109.632	C3	C2	H8	108.895
C3	O4	H11	107.317	O4	C3	H9	107.135
O4	C3	H10	110.106	H5	N1	H6	106.659
H7	C2	H8	107.736	H9	C3	H10	107.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.445
2	C	0.034
3	C	0.207
4	O	-0.447
5	H	0.149
6	H	0.150
7	H	0.036
8	H	0.053
9	H	0.031
10	H	0.012
11	H	0.221

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

	x	y	z	Total
	-2.724	1.021	0.638	2.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.851	1.497	0.532
y	1.497	-25.228	-0.266
z	0.532	-0.266	-24.466

Traceless
	x	y	z
x	-2.004	1.497	0.532
y	1.497	0.431	-0.266
z	0.532	-0.266	1.573

Polar
3z²-r²	3.146
x²-y²	-1.623
xy	1.497
xz	0.532
yz	-0.266

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

	x	y	z
x	5.589	0.201	0.007
y	0.201	5.405	0.017
z	0.007	0.017	4.986

<r²> (average value of r²) Å²

<r²>	87.599
(<r²>)^1/2	9.359

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

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)