All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-209.406305
Energy at 298.15K	-209.415487
HF Energy	-209.011514
Nuclear repulsion energy	133.238492

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 CISD/6-31G

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	3734	3502	4.38
2	A	3722	3490	35.26
3	A	3622	3397	0.68
4	A	3177	2980	42.69
5	A	3151	2955	29.88
6	A	3068	2877	74.25
7	A	3049	2859	55.95
8	A	1780	1669	36.90
9	A	1607	1507	0.36
10	A	1590	1491	2.52
11	A	1486	1394	24.12
12	A	1483	1391	37.84
13	A	1431	1342	19.72
14	A	1387	1301	5.22
15	A	1303	1222	25.45
16	A	1223	1147	17.38
17	A	1144	1073	12.53
18	A	1074	1007	59.57
19	A	1040	976	5.25
20	A	935	877	35.64
21	A	908	851	34.06
22	A	781	732	234.75
23	A	583	547	195.04
24	A	542	509	30.40
25	A	334	313	0.26
26	A	266	250	10.17
27	A	191	179	7.40

Unscaled Zero Point Vibrational Energy (zpe) 22305.2 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 20917.8 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 CISD/6-31G

A	B	C
0.46627	0.18496	0.15082

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.381	-0.545	0.132
C2	-0.639	0.663	-0.279
C3	0.790	0.578	0.272
O4	1.418	-0.651	-0.166
H5	-1.690	-0.540	1.095
H6	-2.121	-0.825	-0.493
H7	-1.114	1.604	0.039
H8	-0.590	0.667	-1.372
H9	1.407	1.397	-0.103
H10	0.773	0.632	1.370
H11	0.753	-1.359	-0.088

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4768	2.4482	2.8166	1.0110	1.0090	2.1681	2.0879	3.4061	2.7489	2.2942
C2	1.4768		1.5334	2.4433	2.1074	2.1115	1.1009	1.0942	2.1807	2.1710	2.4621
C3	2.4482	1.5334		1.4486	2.8418	3.3210	2.1750	2.1479	1.0917	1.0998	1.9708
O4	2.8166	2.4433	1.4486		3.3556	3.5586	3.3969	2.6871	2.0491	2.1034	0.9742
H5	1.0110	2.1074	2.8418	3.3556		1.6705	2.4589	2.9588	3.8443	2.7410	2.8349
H6	1.0090	2.1115	3.3210	3.5586	1.6705		2.6827	2.3115	4.1881	3.7378	2.9515
H7	2.1681	1.1009	2.1750	3.3969	2.4589	2.6827		1.7731	2.5337	2.5056	3.5044
H8	2.0879	1.0942	2.1479	2.6871	2.9588	2.3115	1.7731		2.4763	3.0624	2.7484
H9	3.4061	2.1807	1.0917	2.0491	3.8443	4.1881	2.5337	2.4763		1.7771	2.8324
H10	2.7489	2.1710	1.0998	2.1034	2.7410	3.7378	2.5056	3.0624	1.7771		2.4682
H11	2.2942	2.4621	1.9708	0.9742	2.8349	2.9515	3.5044	2.7484	2.8324	2.4682

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.828		N1	C2	H7	113.713
N1	C2	H8	107.668		C2	N1	H5	114.495
C2	N1	H6	114.999		C2	C3	O4	110.008
C2	C3	H9	111.230		C2	C3	H10	109.984
C3	C2	H7	110.228		C3	C2	H8	108.502
C3	O4	H11	107.241		O4	C3	H9	106.688
O4	C3	H10	110.510		H5	N1	H6	111.581
H7	C2	H8	107.751		H9	C3	H10	108.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability