All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.741429
Energy at 298.15K	-40.750465
HF Energy	-40.328039
Nuclear repulsion energy	77.681426

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 MP2/CEP-121G

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	3607	3520	1.86
2	A	3541	3456	29.00
3	A	3473	3389	0.58
4	A	3094	3020	49.49
5	A	3066	2993	35.95
6	A	2973	2902	83.09
7	A	2952	2881	66.88
8	A	1724	1682	39.08
9	A	1530	1494	1.01
10	A	1512	1476	4.50
11	A	1427	1392	44.87
12	A	1424	1390	7.69
13	A	1352	1319	20.16
14	A	1325	1294	3.97
15	A	1237	1208	18.59
16	A	1159	1131	19.68
17	A	1094	1068	10.09
18	A	1009	985	53.81
19	A	991	968	9.63
20	A	890	869	34.42
21	A	864	843	48.05
22	A	758	739	191.78
23	A	593	579	177.93
24	A	512	499	13.78
25	A	316	308	0.17
26	A	249	243	11.05
27	A	165	161	6.78

Unscaled Zero Point Vibrational Energy (zpe) 21417.2 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 20903.2 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 MP2/CEP-121G

A	B	C
0.44900	0.18123	0.14721

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.392	-0.556	0.140
C2	-0.644	0.678	-0.290
C3	0.800	0.596	0.278
O4	1.431	-0.669	-0.167
H5	-1.738	-0.515	1.101
H6	-2.128	-0.845	-0.505
H7	-1.132	1.622	0.027
H8	-0.588	0.657	-1.390
H9	1.435	1.405	-0.109
H10	0.780	0.640	1.385
H11	0.728	-1.360	-0.082

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5059	2.4808	2.8421	1.0222	1.0202	2.1964	2.1119	3.4502	2.7748	2.2780
C2	1.5059		1.5545	2.4773	2.1338	2.1372	1.1084	1.1015	2.2104	2.1989	2.4658
C3	2.4808	1.5545		1.4827	2.8901	3.3565	2.2015	2.1717	1.0988	1.1073	1.9910
O4	2.8421	2.4773	1.4827		3.4166	3.5792	3.4428	2.7083	2.0755	2.1321	0.9897
H5	1.0222	2.1338	2.8901	3.4166		1.6855	2.4668	2.9833	3.9009	2.7845	2.8624
H6	1.0202	2.1372	3.3565	3.5792	1.6855		2.7132	2.3262	4.2329	3.7727	2.9323
H7	2.1964	1.1084	2.2015	3.4428	2.4668	2.7132		1.7978	2.5794	2.5420	3.5159
H8	2.1119	1.1015	2.1717	2.7083	2.9833	2.3262	1.7978		2.5092	3.0940	2.7415
H9	3.4502	2.2104	1.0988	2.0755	3.9009	4.2329	2.5794	2.5092		1.8014	2.8549
H10	2.7748	2.1989	1.1073	2.1321	2.7845	3.7727	2.5420	3.0940	1.8014		2.4810
H11	2.2780	2.4658	1.9910	0.9897	2.8624	2.9323	3.5159	2.7415	2.8549	2.4810

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.303		N1	C2	H7	113.441
N1	C2	H8	107.164		C2	N1	H5	113.766
C2	N1	H6	114.191		C2	C3	O4	109.283
C2	C3	H9	111.676		C2	C3	H10	110.270
C3	C2	H7	110.404		C3	C2	H8	108.497
C3	O4	H11	105.540		O4	C3	H9	106.072
O4	C3	H10	109.969		H5	N1	H6	111.229
H7	C2	H8	108.879		H9	C3	H10	109.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability