All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/6-31G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/6-31G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-209.431477
Energy at 298.15K	-209.440624
HF Energy	-209.009145
Nuclear repulsion energy	132.636231

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=FULL/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	3665	3482	3.69
2	A	3557	3379	32.59
3	A	3543	3366	2.12
4	A	3149	2992	40.40
5	A	3126	2970	27.04
6	A	3030	2879	75.42
7	A	3015	2864	55.46
8	A	1747	1660	33.19
9	A	1586	1507	0.25
10	A	1569	1490	2.44
11	A	1457	1384	4.73
12	A	1453	1380	54.61
13	A	1403	1333	20.80
14	A	1361	1293	4.78
15	A	1279	1215	23.28
16	A	1196	1137	19.35
17	A	1114	1059	7.05
18	A	1032	981	43.29
19	A	1023	972	9.57
20	A	915	870	29.25
21	A	884	839	46.63
22	A	772	733	216.37
23	A	598	569	191.39
24	A	536	510	15.99
25	A	329	313	0.28
26	A	270	257	10.96
27	A	189	180	7.94

Unscaled Zero Point Vibrational Energy (zpe) 21898.3 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 20805.5 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=FULL/6-31G

A	B	C
0.45782	0.18494	0.15003

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.377	-0.552	0.133
C2	-0.641	0.671	-0.280
C3	0.793	0.587	0.272
O4	1.418	-0.662	-0.167
H5	-1.690	-0.540	1.101
H6	-2.127	-0.826	-0.494
H7	-1.122	1.613	0.040
H8	-0.592	0.672	-1.376
H9	1.417	1.401	-0.113
H10	0.776	0.648	1.374
H11	0.717	-1.351	-0.083

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4859	2.4542	2.8132	1.0174	1.0153	2.1817	2.0956	3.4174	2.7595	2.2512
C2	1.4859		1.5378	2.4554	2.1150	2.1199	1.1048	1.0976	2.1894	2.1777	2.4431
C3	2.4542	1.5378		1.4648	2.8496	3.3324	2.1842	2.1539	1.0952	1.1038	1.9719
O4	2.8132	2.4554	1.4648		3.3590	3.5638	3.4164	2.6986	2.0639	2.1217	0.9864
H5	1.0174	2.1150	2.8496	3.3590		1.6786	2.4661	2.9681	3.8589	2.7509	2.8022
H6	1.0153	2.1199	3.3324	3.5638	1.6786		2.6905	2.3183	4.2022	3.7535	2.9208
H7	2.1817	1.1048	2.1842	3.4164	2.4661	2.6905		1.7809	2.5523	2.5129	3.4898
H8	2.0956	1.0976	2.1539	2.6986	2.9681	2.3183	1.7809		2.4824	3.0717	2.7340
H9	3.4174	2.1894	1.0952	2.0639	3.8589	4.2022	2.5523	2.4824		1.7854	2.8395
H10	2.7595	2.1777	1.1038	2.1217	2.7509	3.7535	2.5129	3.0717	1.7854		2.4740
H11	2.2512	2.4431	1.9719	0.9864	2.8022	2.9208	3.4898	2.7340	2.8395	2.4740

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.505		N1	C2	H7	113.913
N1	C2	H8	107.456		C2	N1	H5	114.003
C2	N1	H6	114.575		C2	C3	O4	109.699
C2	C3	H9	111.403		C2	C3	H10	109.964
C3	C2	H7	110.413		C3	C2	H8	108.475
C3	O4	H11	105.447		O4	C3	H9	106.558
O4	C3	H10	110.599		H5	N1	H6	111.338
H7	C2	H8	107.914		H9	C3	H10	108.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability