All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-210.014162
Energy at 298.15K	-210.023299
HF Energy	-209.873276
Nuclear repulsion energy	133.482879

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/6-31G

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	3677	3677	3.93
2	A	3558	3558	0.09
3	A	3537	3537	38.28
4	A	3145	3145	43.98
5	A	3125	3125	28.12
6	A	3023	3023	93.25
7	A	3009	3009	54.93
8	A	1730	1730	33.25
9	A	1576	1576	0.30
10	A	1558	1558	3.25
11	A	1453	1453	64.69
12	A	1448	1448	5.63
13	A	1399	1399	15.83
14	A	1354	1354	4.96
15	A	1273	1273	25.57
16	A	1198	1198	17.33
17	A	1113	1113	13.00
18	A	1043	1043	57.46
19	A	1016	1016	2.69
20	A	905	905	19.37
21	A	889	889	37.53
22	A	732	732	247.98
23	A	622	622	164.38
24	A	545	545	16.23
25	A	328	328	0.37
26	A	268	268	10.48
27	A	185	185	8.19

Unscaled Zero Point Vibrational Energy (zpe) 21853.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21853.7 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/6-31G

A	B	C
0.45971	0.18915	0.15232

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.363	-0.544	0.130
C2	-0.636	0.677	-0.268
C3	0.800	0.582	0.261
O4	1.393	-0.671	-0.164
H5	-1.668	-0.560	1.097
H6	-2.097	-0.835	-0.501
H7	-1.111	1.610	0.075
H8	-0.606	0.700	-1.361
H9	1.423	1.385	-0.140
H10	0.800	0.662	1.359
H11	0.671	-1.337	-0.088

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4758	2.4426	2.7746	1.0137	1.0114	2.1695	2.0847	3.3994	2.7647	2.1938
C2	1.4758		1.5336	2.4386	2.1116	2.1159	1.1013	1.0941	2.1812	2.1703	2.4076
C3	2.4426	1.5336		1.4503	2.8459	3.3147	2.1776	2.1497	1.0920	1.1013	1.9551
O4	2.7746	2.4386	1.4503		3.3125	3.5105	3.3955	2.7035	2.0566	2.1092	0.9851
H5	1.0137	2.1116	2.8459	3.3125		1.6774	2.4629	2.9597	3.8562	2.7668	2.7345
H6	1.0114	2.1159	3.3147	3.5105	1.6774		2.6992	2.3070	4.1776	3.7547	2.8434
H7	2.1695	1.1013	2.1776	3.3955	2.4629	2.6992		1.7736	2.5527	2.4897	3.4473
H8	2.0847	1.0941	2.1497	2.7035	2.9597	2.3070	1.7736		2.4648	3.0623	2.7201
H9	3.3994	2.1812	1.0920	2.0566	3.8562	4.1776	2.5527	2.4648		1.7774	2.8243
H10	2.7647	2.1703	1.1013	2.1092	2.7668	3.7547	2.4897	3.0623	1.7774		2.4711
H11	2.1938	2.4076	1.9551	0.9851	2.7345	2.8434	3.4473	2.7201	2.8243	2.4711

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.500		N1	C2	H7	113.881
N1	C2	H8	107.499		C2	N1	H5	114.761
C2	N1	H6	115.308		C2	C3	O4	109.587
C2	C3	H9	111.237		C2	C3	H10	109.818
C3	C2	H7	110.397		C3	C2	H8	108.634
C3	O4	H11	105.187		O4	C3	H9	107.141
O4	C3	H10	110.759		H5	N1	H6	111.849
H7	C2	H8	107.777		H9	C3	H10	108.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability