All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP4/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/6-31G*

	hartrees
Energy at 0K	-209.758312
Energy at 298.15K	-209.767532
HF Energy	-209.096108
Nuclear repulsion energy	134.220136

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 MP4/6-31G*

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	3661	3495
2	A	3568	3407
3	A	3473	3316
4	A	3115	2974
5	A	3106	2965
6	A	3013	2877
7	A	2982	2847
8	A	1713	1636
9	A	1562	1491
10	A	1543	1473
11	A	1481	1414
12	A	1438	1373
13	A	1405	1341
14	A	1354	1293
15	A	1282	1224
16	A	1208	1154
17	A	1132	1081
18	A	1082	1033
19	A	1036	989
20	A	979	935
21	A	902	861
22	A	864	825
23	A	584	558
24	A	541	517
25	A	339	324
26	A	273	261
27	A	203	194

Unscaled Zero Point Vibrational Energy (zpe) 21918.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20927.9 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 MP4/6-31G*

A	B	C
0.47591	0.18851	0.15418

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

Geometric Data calculated at MP4/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.352	-0.569	0.123
C2	-0.633	0.656	-0.279
C3	0.786	0.560	0.275
O4	1.406	-0.638	-0.172
H5	-1.661	-0.480	1.094
H6	-2.199	-0.683	-0.435
H7	-1.116	1.594	0.048
H8	-0.578	0.666	-1.376
H9	1.401	1.400	-0.075
H10	0.753	0.606	1.381
H11	0.696	-1.308	-0.094

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4766	2.4232	2.7750	1.0224	1.0206	2.1774	2.0910	3.3905	2.7197	2.1887
C2	1.4766		1.5264	2.4172	2.0574	2.0662	1.1048	1.0979	2.1748	2.1630	2.3787
C3	2.4232	1.5264		1.4212	2.7824	3.3107	2.1772	2.1437	1.0979	1.1075	1.9062
O4	2.7750	2.4172	1.4212		3.3217	3.6147	3.3754	2.6617	2.0406	2.0945	0.9790
H5	1.0224	2.0574	2.7824	3.3217		1.6340	2.3862	2.9301	3.7781	2.6628	2.7662
H6	1.0206	2.0662	3.3107	3.6147	1.6340		2.5671	2.3090	4.1742	3.6981	2.9815
H7	2.1774	1.1048	2.1772	3.3754	2.3862	2.5671		1.7823	2.5272	2.4996	3.4246
H8	2.0910	1.0979	2.1437	2.6617	2.9301	2.3090	1.7823		2.4785	3.0615	2.6766
H9	3.3905	2.1748	1.0979	2.0406	3.7781	4.1742	2.5272	2.4785		1.7801	2.7982
H10	2.7197	2.1630	1.1075	2.0945	2.6628	3.6981	2.4996	3.0615	1.7801		2.4170
H11	2.1887	2.3787	1.9062	0.9790	2.7662	2.9815	3.4246	2.6766	2.7982	2.4170

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.584		N1	C2	H7	114.249
N1	C2	H8	107.710		C2	N1	H5	109.482
C2	N1	H6	110.334		C2	C3	O4	110.134
C2	C3	H9	110.881		C2	C3	H10	109.389
C3	C2	H7	110.663		C3	C2	H8	108.443
C3	O4	H11	103.625		O4	C3	H9	107.510
O4	C3	H10	111.248		H5	N1	H6	106.219
H7	C2	H8	108.022		H9	C3	H10	107.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability