All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-210.196268
Energy at 298.15K	-210.205398
HF Energy	-209.975178
Nuclear repulsion energy	134.288647

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/6-31+G**

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	3760	3576	68.52
2	A	3650	3471	6.58
3	A	3551	3377	0.42
4	A	3141	2987	40.41
5	A	3130	2976	26.96
6	A	3035	2886	81.24
7	A	3015	2867	61.24
8	A	1680	1598	38.95
9	A	1537	1462	1.22
10	A	1524	1449	4.08
11	A	1454	1383	53.21
12	A	1422	1352	18.51
13	A	1380	1312	7.56
14	A	1340	1274	3.94
15	A	1263	1201	24.68
16	A	1195	1137	11.07
17	A	1120	1065	46.02
18	A	1075	1022	49.47
19	A	1014	964	7.63
20	A	933	887	67.38
21	A	890	846	17.23
22	A	828	788	106.97
23	A	567	540	130.29
24	A	533	507	27.41
25	A	328	312	0.44
26	A	265	252	10.89
27	A	180	171	5.80

Unscaled Zero Point Vibrational Energy (zpe) 21904.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 20831.3 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/6-31+G**

A	B	C
0.48135	0.18639	0.15294

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.367	-0.559	0.123
C2	-0.636	0.652	-0.275
C3	0.785	0.559	0.270
O4	1.418	-0.633	-0.168
H5	-1.679	-0.505	1.087
H6	-2.184	-0.716	-0.455
H7	-1.104	1.586	0.063
H8	-0.594	0.671	-1.366
H9	1.388	1.396	-0.085
H10	0.761	0.603	1.369
H11	0.739	-1.323	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4696	2.4296	2.8012	1.0147	1.0127	2.1623	2.0802	3.3850	2.7264	2.2508
C2	1.4696		1.5243	2.4251	2.0687	2.0733	1.0982	1.0920	2.1649	2.1577	2.4122
C3	2.4296	1.5243		1.4190	2.8051	3.3111	2.1599	2.1423	1.0912	1.1000	1.9181
O4	2.8012	2.4251	1.4190		3.3438	3.6142	3.3673	2.6805	2.0308	2.0785	0.9705
H5	1.0147	2.0687	2.8051	3.3438		1.6364	2.3980	2.9283	3.7939	2.6945	2.8141
H6	1.0127	2.0733	3.3111	3.6142	1.6364		2.5947	2.2976	4.1659	3.7066	3.0060
H7	2.1623	1.0982	2.1599	3.3673	2.3980	2.5947		1.7716	2.5040	2.4801	3.4471
H8	2.0802	1.0920	2.1423	2.6805	2.9283	2.2976	1.7716		2.4687	3.0528	2.7122
H9	3.3850	2.1649	1.0912	2.0308	3.7939	4.1659	2.5040	2.4687		1.7712	2.7951
H10	2.7264	2.1577	1.1000	2.0785	2.6945	3.7066	2.4801	3.0528	1.7712		2.4214
H11	2.2508	2.4122	1.9181	0.9705	2.8141	3.0060	3.4471	2.7122	2.7951	2.4214

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.474		N1	C2	H7	113.938
N1	C2	H8	107.688		C2	N1	H5	111.445
C2	N1	H6	111.968		C2	C3	O4	110.905
C2	C3	H9	110.631		C2	C3	H10	109.546
C3	C2	H7	109.827		C3	C2	H8	108.814
C3	O4	H11	105.231		O4	C3	H9	107.271
O4	C3	H10	110.562		H5	N1	H6	107.634
H7	C2	H8	107.976		H9	C3	H10	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability