All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/6-31G

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

Geometric Data calculated at MP2/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/6-31G

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

Geometric Data calculated at MP2/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-209.426536
Energy at 298.15K	-209.435682
HF Energy	-209.009102
Nuclear repulsion energy	132.613834

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 MP2/6-31G

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	3664	3506	3.65
2	A	3557	3403	32.58
3	A	3542	3389	2.03
4	A	3149	3013	40.54
5	A	3125	2990	27.10
6	A	3030	2899	75.52
7	A	3014	2884	55.56
8	A	1747	1672	33.11
9	A	1586	1518	0.25
10	A	1569	1501	2.43
11	A	1456	1394	4.76
12	A	1452	1390	54.79
13	A	1403	1342	20.71
14	A	1361	1302	4.78
15	A	1279	1223	23.23
16	A	1196	1144	19.36
17	A	1114	1066	7.01
18	A	1032	987	43.05
19	A	1023	979	9.76
20	A	915	876	29.42
21	A	883	845	46.71
22	A	772	739	215.64
23	A	598	572	191.48
24	A	536	513	16.04
25	A	329	315	0.28
26	A	270	258	10.96
27	A	189	181	7.94

Unscaled Zero Point Vibrational Energy (zpe) 21895.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 20949.9 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 MP2/6-31G

A	B	C
0.45771	0.18486	0.14996

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

Geometric Data calculated at MP2/6-31G

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	-0.279
C3	0.793	0.587	0.272
O4	1.419	-0.663	-0.167
H5	-1.691	-0.540	1.101
H6	-2.127	-0.825	-0.495
H7	-1.122	1.613	0.040
H8	-0.592	0.672	-1.376
H9	1.417	1.401	-0.113
H10	0.777	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		1.4862	2.4548	2.8138	1.0175	1.0154	2.1820	2.0958	3.4179	2.7604	2.2519
C2	1.4862		1.5380	2.4560	2.1152	2.1200	1.1050	1.0978	2.1896	2.1780	2.4437
C3	2.4548	1.5380		1.4651	2.8505	3.3329	2.1844	2.1543	1.0953	1.1039	1.9722
O4	2.8138	2.4560	1.4651		3.3601	3.5646	3.4169	2.6995	2.0641	2.1220	0.9865
H5	1.0175	2.1152	2.8505	3.3601		1.6786	2.4661	2.9683	3.8598	2.7521	2.8032
H6	1.0154	2.1200	3.3329	3.5646	1.6786		2.6907	2.3182	4.2025	3.7543	2.9218
H7	2.1820	1.1050	2.1844	3.4169	2.4661	2.6907		1.7811	2.5526	2.5131	3.4905
H8	2.0958	1.0978	2.1543	2.6995	2.9683	2.3182	1.7811		2.4825	3.0721	2.7351
H9	3.4179	2.1896	1.0953	2.0641	3.8598	4.2025	2.5526	2.4825		1.7856	2.8397
H10	2.7604	2.1780	1.1039	2.1220	2.7521	3.7543	2.5131	3.0721	1.7856		2.4743
H11	2.2519	2.4437	1.9722	0.9865	2.8032	2.9218	3.4905	2.7351	2.8397	2.4743

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.514		N1	C2	H7	113.910
N1	C2	H8	107.452		C2	N1	H5	113.994
C2	N1	H6	114.554		C2	C3	O4	109.708
C2	C3	H9	111.395		C2	C3	H10	109.967
C3	C2	H7	110.405		C3	C2	H8	108.480
C3	O4	H11	105.449		O4	C3	H9	106.552
O4	C3	H10	110.596		H5	N1	H6	111.324
H7	C2	H8	107.915		H9	C3	H10	108.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability