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/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.894926
Energy at 298.15K
HF Energy	-209.141054
Nuclear repulsion energy	133.287384

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	3576
2	A	3568	3486
3	A	3473	3392
4	A	3115	3043
5	A	3106	3034
6	A	3013	2943
7	A	2982	2913
8	A	1713	1674
9	A	1562	1526
10	A	1543	1507
11	A	1481	1447
12	A	1438	1404
13	A	1405	1372
14	A	1354	1323
15	A	1282	1252
16	A	1208	1180
17	A	1132	1106
18	A	1082	1057
19	A	1036	1012
20	A	979	956
21	A	902	881
22	A	864	844
23	A	584	571
24	A	541	528
25	A	339	331
26	A	273	267
27	A	203	198

Unscaled Zero Point Vibrational Energy (zpe) 21918.6 cm^-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 21412.3 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/aug-cc-pVDZ

A	B	C
0.47544	0.18326	0.15114

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

Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.373	-0.573	0.123
C2	-0.640	0.650	-0.287
C3	0.779	0.562	0.282
O4	1.437	-0.627	-0.173
H5	-1.672	-0.489	1.099
H6	-2.225	-0.686	-0.428
H7	-1.120	1.596	0.041
H8	-0.582	0.653	-1.391
H9	1.389	1.419	-0.054
H10	0.736	0.583	1.394
H11	0.758	-1.322	-0.109

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4833	2.4383	2.8258	1.0237	1.0216	2.1847	2.1027	3.4096	2.7202	2.2708
C2	1.4833		1.5323	2.4410	2.0694	2.0775	1.1103	1.1047	2.1826	2.1741	2.4240
C3	2.4383	1.5323		1.4333	2.7895	3.3302	2.1761	2.1589	1.1040	1.1124	1.9243
O4	2.8258	2.4410	1.4333		3.3620	3.6713	3.3950	2.6828	2.0504	2.1001	0.9733
H5	1.0237	2.0694	2.7895	3.3620		1.6360	2.4018	2.9479	3.7865	2.6530	2.8389
H6	1.0216	2.0775	3.3302	3.6713	1.6360		2.5782	2.3282	4.1991	3.7017	3.0671
H7	2.1847	1.1103	2.1761	3.3950	2.4018	2.5782		1.7963	2.5170	2.5107	3.4733
H8	2.1027	1.1047	2.1589	2.6828	2.9479	2.3282	1.7963		2.5015	3.0816	2.7095
H9	3.4096	2.1826	1.1040	2.0504	3.7865	4.1991	2.5170	2.5015		1.7942	2.8132
H10	2.7202	2.1741	1.1124	2.1001	2.6530	3.7017	2.5107	3.0816	1.7942		2.4263
H11	2.2708	2.4240	1.9243	0.9733	2.8389	3.0671	3.4733	2.7095	2.8132	2.4263

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.901		N1	C2	H7	114.005
N1	C2	H8	107.781		C2	N1	H5	109.914
C2	N1	H6	110.722		C2	C3	O4	110.747
C2	C3	H9	110.720		C2	C3	H10	109.560
C3	C2	H7	109.834		C3	C2	H8	108.819
C3	O4	H11	104.560		O4	C3	H9	107.110
O4	C3	H10	110.543		H5	N1	H6	106.240
H7	C2	H8	108.380		H9	C3	H10	108.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability