All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-210.230683
Energy at 298.15K	-210.239915
HF Energy	-209.996677
Nuclear repulsion energy	134.841919

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/6-311G*

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	3715	3715	47.94
2	A	3621	3621	0.83
3	A	3534	3534	0.37
4	A	3120	3120	53.20
5	A	3110	3110	32.38
6	A	3017	3017	85.47
7	A	2982	2982	81.70
8	A	1729	1729	40.00
9	A	1546	1546	0.34
10	A	1526	1526	7.58
11	A	1478	1478	91.08
12	A	1434	1434	8.19
13	A	1400	1400	4.01
14	A	1352	1352	2.24
15	A	1279	1279	26.73
16	A	1210	1210	13.49
17	A	1124	1124	51.03
18	A	1080	1080	31.31
19	A	1027	1027	11.98
20	A	955	955	82.45
21	A	894	894	13.30
22	A	849	849	79.84
23	A	606	606	151.78
24	A	542	542	12.75
25	A	335	335	0.37
26	A	275	275	14.43
27	A	198	198	6.25

Unscaled Zero Point Vibrational Energy (zpe) 21967.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21967.7 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/6-311G*

A	B	C
0.47866	0.19053	0.15523

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.350	-0.561	0.123
C2	-0.630	0.660	-0.271
C3	0.793	0.558	0.266
O4	1.392	-0.644	-0.169
H5	-1.662	-0.494	1.085
H6	-2.170	-0.702	-0.451
H7	-1.107	1.590	0.067
H8	-0.586	0.680	-1.361
H9	1.405	1.386	-0.096
H10	0.773	0.614	1.366
H11	0.688	-1.304	-0.096

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4704	2.4210	2.7585	1.0132	1.0111	2.1649	2.0799	3.3797	2.7262	2.1804
C2	1.4704		1.5242	2.4078	2.0571	2.0636	1.0984	1.0919	2.1674	2.1566	2.3715
C3	2.4210	1.5242		1.4114	2.7928	3.2985	2.1708	2.1368	1.0914	1.1016	1.8993
O4	2.7585	2.4078	1.4114		3.3046	3.5737	3.3597	2.6619	2.0304	2.0790	0.9676
H5	1.0132	2.0571	2.7928	3.3046		1.6307	2.3840	2.9185	3.7854	2.6898	2.7520
H6	1.0111	2.0636	3.2985	3.5737	1.6307		2.5791	2.2909	4.1549	3.7009	2.9427
H7	2.1649	1.0984	2.1708	3.3597	2.3840	2.5791		1.7722	2.5250	2.4846	3.4091
H8	2.0799	1.0919	2.1368	2.6619	2.9185	2.2909	1.7722		2.4622	3.0485	2.6760
H9	3.3797	2.1674	1.0914	2.0304	3.7854	4.1549	2.5250	2.4622		1.7701	2.7830
H10	2.7262	2.1566	1.1016	2.0790	2.6898	3.7009	2.4846	3.0485	1.7701		2.4131
H11	2.1804	2.3715	1.8993	0.9676	2.7520	2.9427	3.4091	2.6760	2.7830	2.4131

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.876		N1	C2	H7	114.078
N1	C2	H8	107.612		C2	N1	H5	110.488
C2	N1	H6	111.168		C2	C3	O4	110.152
C2	C3	H9	110.834		C2	C3	H10	109.381
C3	C2	H7	110.685		C3	C2	H8	108.400
C3	O4	H11	104.397		O4	C3	H9	107.754
O4	C3	H10	111.048		H5	N1	H6	107.329
H7	C2	H8	108.018		H9	C3	H10	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability