All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-209.833818
Energy at 298.15K	-209.843052
HF Energy	-209.146783
Nuclear repulsion energy	134.552946

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3783	3622	37.54
2	A	3617	3462	0.40
3	A	3530	3380	0.43
4	A	3104	2972	48.99
5	A	3093	2962	30.05
6	A	3006	2878	72.54
7	A	2977	2850	70.90
8	A	1743	1669	40.48
9	A	1547	1482	0.73
10	A	1528	1463	8.11
11	A	1489	1425	84.84
12	A	1443	1381	11.88
13	A	1409	1349	2.70
14	A	1359	1301	1.97
15	A	1286	1231	24.41
16	A	1216	1164	10.56
17	A	1147	1098	54.04
18	A	1094	1047	26.35
19	A	1035	991	21.28
20	A	978	937	83.95
21	A	903	864	12.77
22	A	864	827	63.14
23	A	586	561	156.32
24	A	536	514	17.72
25	A	338	324	0.49
26	A	268	257	15.96
27	A	200	192	5.72

Unscaled Zero Point Vibrational Energy (zpe) 22038.7 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 21099.9 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 QCISD/6-311G*

A	B	C
0.48138	0.18794	0.15430

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.361	-0.561	0.126
C2	-0.630	0.651	-0.279
C3	0.788	0.555	0.274
O4	1.405	-0.634	-0.171
H5	-1.680	-0.470	1.085
H6	-2.182	-0.695	-0.452
H7	-1.109	1.591	0.044
H8	-0.572	0.657	-1.374
H9	1.399	1.395	-0.075
H10	0.756	0.597	1.378
H11	0.721	-1.309	-0.092

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4725	2.4261	2.7829	1.0148	1.0129	2.1688	2.0869	3.3890	2.7179	2.2230
C2	1.4725		1.5255	2.4104	2.0540	2.0609	1.1025	1.0964	2.1712	2.1609	2.3889
C3	2.4261	1.5255		1.4116	2.7933	3.3027	2.1736	2.1390	1.0958	1.1053	1.9011
O4	2.7829	2.4104	1.4116		3.3356	3.5985	3.3643	2.6507	2.0317	2.0817	0.9642
H5	1.0148	2.0540	2.7933	3.3356		1.6321	2.3784	2.9225	3.7825	2.6755	2.8036
H6	1.0129	2.0609	3.3027	3.5985	1.6321		2.5731	2.2946	4.1630	3.6937	2.9890
H7	2.1688	1.1025	2.1736	3.3643	2.3784	2.5731		1.7805	2.5183	2.4991	3.4321
H8	2.0869	1.0964	2.1390	2.6507	2.9225	2.2946	1.7805		2.4736	3.0559	2.6796
H9	3.3890	2.1712	1.0958	2.0317	3.7825	4.1630	2.5183	2.4736		1.7783	2.7881
H10	2.7179	2.1609	1.1053	2.0817	2.6755	3.6937	2.4991	3.0559	1.7783		2.4071
H11	2.2230	2.3889	1.9011	0.9642	2.8036	2.9890	3.4321	2.6796	2.7881	2.4071

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.025		N1	C2	H7	113.979
N1	C2	H8	107.751		C2	N1	H5	109.970
C2	N1	H6	110.676		C2	C3	O4	110.238
C2	C3	H9	110.780		C2	C3	H10	109.406
C3	C2	H7	110.562		C3	C2	H8	108.219
C3	O4	H11	104.720		O4	C3	H9	107.580
O4	C3	H10	111.016		H5	N1	H6	107.198
H7	C2	H8	108.131		H9	C3	H10	107.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability