All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-208.923639
Energy at 298.15K	-208.932944
HF Energy	-208.784388
Nuclear repulsion energy	133.893977

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 B2PLYP=FULL/3-21G*

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	3542	3542	1.30
2	A	3440	3440	0.20
3	A	3299	3299	70.57
4	A	3144	3144	33.62
5	A	3126	3126	37.49
6	A	3048	3048	59.90
7	A	2993	2993	79.76
8	A	1733	1733	24.64
9	A	1605	1605	0.52
10	A	1570	1570	7.51
11	A	1499	1499	121.98
12	A	1439	1439	1.53
13	A	1419	1419	3.81
14	A	1357	1357	2.37
15	A	1284	1284	22.73
16	A	1206	1206	14.58
17	A	1082	1082	3.49
18	A	1038	1038	47.16
19	A	1013	1013	2.30
20	A	920	920	42.93
21	A	871	871	13.37
22	A	801	801	182.16
23	A	732	732	112.03
24	A	555	555	11.12
25	A	342	342	2.08
26	A	303	303	12.74
27	A	203	203	10.27

Unscaled Zero Point Vibrational Energy (zpe) 21780.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21780.7 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 B2PLYP=FULL/3-21G*

A	B	C
0.44479	0.19829	0.15595

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.317	-0.560	0.127
C2	-0.628	0.709	-0.259
C3	0.823	0.583	0.253
O4	1.339	-0.706	-0.166
H5	-1.612	-0.554	1.106
H6	-2.110	-0.781	-0.476
H7	-1.110	1.621	0.117
H8	-0.607	0.742	-1.350
H9	1.451	1.366	-0.175
H10	0.823	0.700	1.348
H11	0.512	-1.277	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4950	2.4296	2.6763	1.0224	1.0200	2.1909	2.0931	3.3860	2.7681	1.9776
C2	1.4950		1.5438	2.4253	2.1037	2.1128	1.0972	1.0916	2.1819	2.1657	2.2957
C3	2.4296	1.5438		1.4507	2.8191	3.3156	2.1975	2.1538	1.0915	1.1014	1.9182
O4	2.6763	2.4253	1.4507		3.2167	3.4636	3.3898	2.6996	2.0756	2.1294	1.0067
H5	1.0224	2.1037	2.8191	3.2167		1.6738	2.4413	2.9528	3.8353	2.7498	2.5465
H6	1.0200	2.1128	3.3156	3.4636	1.6738		2.6687	2.3114	4.1689	3.7584	2.6950
H7	2.1909	1.0972	2.1975	3.3898	2.4413	2.6687		1.7820	2.5895	2.4701	3.3275
H8	2.0931	1.0916	2.1538	2.6996	2.9528	2.3114	1.7820		2.4501	3.0542	2.6257
H9	3.3860	2.1819	1.0915	2.0756	3.8353	4.1689	2.5895	2.4501		1.7777	2.8057
H10	2.7681	2.1657	1.1014	2.1294	2.7498	3.7584	2.4701	3.0542	1.7777		2.4692
H11	1.9776	2.2957	1.9182	1.0067	2.5465	2.6950	3.3275	2.6257	2.8057	2.4692

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.159		N1	C2	H7	114.517
N1	C2	H8	106.998		C2	N1	H5	112.000
C2	N1	H6	112.935		C2	C3	O4	108.140
C2	C3	H9	110.607		C2	C3	H10	108.768
C3	C2	H7	111.508		C3	C2	H8	108.403
C3	O4	H11	101.082		O4	C3	H9	108.636
O4	C3	H10	112.381		H5	N1	H6	110.076
H7	C2	H8	109.002		H9	C3	H10	108.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability