All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP4/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/6-311G**

	hartrees
Energy at 0K	-209.919799
Energy at 298.15K	-209.929031
HF Energy	-209.165082
Nuclear repulsion energy	134.474752

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 MP4/6-311G**

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	3668
2	A	3601	3492
3	A	3508	3402
4	A	3103	3009
5	A	3094	3000
6	A	3007	2916
7	A	2974	2884
8	A	1649	1599
9	A	1530	1484
10	A	1509	1463
11	A	1479	1435
12	A	1426	1383
13	A	1398	1355
14	A	1338	1298
15	A	1269	1231
16	A	1207	1170
17	A	1127	1092
18	A	1078	1045
19	A	1021	990
20	A	961	932
21	A	896	869
22	A	853	827
23	A	605	587
24	A	543	527
25	A	333	323
26	A	267	259
27	A	198	192

Unscaled Zero Point Vibrational Energy (zpe) 21878.5 cm^-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 21215.6 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 MP4/6-311G**

A	B	C
0.47765	0.18890	0.15454

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

Geometric Data calculated at MP4/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.353	-0.568	0.122
C2	-0.631	0.656	-0.278
C3	0.791	0.557	0.274
O4	1.402	-0.641	-0.172
H5	-1.649	-0.484	1.093
H6	-2.200	-0.671	-0.430
H7	-1.110	1.593	0.055
H8	-0.575	0.666	-1.373
H9	1.400	1.398	-0.078
H10	0.755	0.601	1.379
H11	0.685	-1.286	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4763	2.4260	2.7717	1.0181	1.0159	2.1749	2.0891	3.3890	2.7185	2.1727
C2	1.4763		1.5289	2.4139	2.0527	2.0605	1.1031	1.0971	2.1718	2.1609	2.3532
C3	2.4260	1.5289		1.4167	2.7757	3.3089	2.1760	2.1430	1.0966	1.1061	1.8831
O4	2.7717	2.4139	1.4167		3.3060	3.6111	3.3689	2.6566	2.0406	2.0898	0.9668
H5	1.0181	2.0527	2.7757	3.3060		1.6299	2.3828	2.9253	3.7693	2.6526	2.7404
H6	1.0159	2.0605	3.3089	3.6111	1.6299		2.5585	2.3063	4.1672	3.6906	2.9687
H7	2.1749	1.1031	2.1760	3.3689	2.3828	2.5585		1.7850	2.5217	2.4927	3.3960
H8	2.0891	1.0971	2.1430	2.6566	2.9253	2.3063	1.7850		2.4728	3.0575	2.6501
H9	3.3890	2.1718	1.0966	2.0406	3.7693	4.1672	2.5217	2.4728		1.7816	2.7772
H10	2.7185	2.1609	1.1061	2.0898	2.6526	3.6906	2.4927	3.0575	1.7816		2.3977
H11	2.1727	2.3532	1.8831	0.9668	2.7404	2.9687	3.3960	2.6501	2.7772	2.3977

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.648		N1	C2	H7	114.173
N1	C2	H8	107.632		C2	N1	H5	109.385
C2	N1	H6	110.168		C2	C3	O4	110.011
C2	C3	H9	110.547		C2	C3	H10	109.133
C3	C2	H7	110.490		C3	C2	H8	108.268
C3	O4	H11	102.741		O4	C3	H9	107.891
O4	C3	H10	111.268		H5	N1	H6	106.518
H7	C2	H8	108.450		H9	C3	H10	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability