All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

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

Geometric Data calculated at MP2=FULL/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

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

Geometric Data calculated at MP2=FULL/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-209.803048
Energy at 298.15K	-209.812244
HF Energy	-209.126130
Nuclear repulsion energy	134.628301

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=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	3785	3554	72.62
2	A	3697	3472	8.91
3	A	3587	3369	0.86
4	A	3198	3004	34.89
5	A	3188	2994	22.58
6	A	3089	2901	69.66
7	A	3073	2886	54.36
8	A	1691	1589	40.73
9	A	1560	1465	1.26
10	A	1545	1451	3.49
11	A	1468	1379	44.11
12	A	1436	1348	21.17
13	A	1391	1307	9.51
14	A	1354	1272	3.43
15	A	1277	1200	23.40
16	A	1206	1132	10.42
17	A	1139	1070	36.17
18	A	1089	1022	55.51
19	A	1026	964	8.51
20	A	950	892	71.47
21	A	909	854	18.90
22	A	846	795	100.94
23	A	578	543	141.89
24	A	541	508	19.98
25	A	336	316	0.38
26	A	267	251	11.21
27	A	190	179	5.66

Unscaled Zero Point Vibrational Energy (zpe) 22207.3 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 20857.1 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=FULL/6-31+G**

A	B	C
0.48179	0.18804	0.15426

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.560	0.124
C2	-0.633	0.650	-0.279
C3	0.778	0.560	0.274
O4	1.413	-0.631	-0.169
H5	-1.670	-0.496	1.087
H6	-2.176	-0.717	-0.451
H7	-1.104	1.583	0.050
H8	-0.583	0.660	-1.367
H9	1.384	1.395	-0.075
H10	0.746	0.597	1.369
H11	0.731	-1.318	-0.098

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4670	2.4167	2.7876	1.0138	1.0120	2.1588	2.0765	3.3732	2.7047	2.2329
C2	1.4670		1.5185	2.4171	2.0628	2.0682	1.0951	1.0892	2.1598	2.1500	2.4013
C3	2.4167	1.5185		1.4209	2.7877	3.2988	2.1538	2.1345	1.0884	1.0967	1.9155
O4	2.7876	2.4171	1.4209		3.3318	3.6012	3.3595	2.6626	2.0284	2.0783	0.9711
H5	1.0138	2.0628	2.7877	3.3318		1.6336	2.3915	2.9222	3.7752	2.6669	2.8001
H6	1.0120	2.0682	3.2988	3.6012	1.6336		2.5857	2.2958	4.1559	3.6846	2.9888
H7	2.1588	1.0951	2.1538	3.3595	2.3915	2.5857		1.7690	2.4982	2.4772	3.4354
H8	2.0765	1.0892	2.1345	2.6626	2.9222	2.2958	1.7690		2.4658	3.0429	2.6924
H9	3.3732	2.1598	1.0884	2.0284	3.7752	4.1559	2.4982	2.4658		1.7689	2.7906
H10	2.7047	2.1500	1.0967	2.0783	2.6669	3.6846	2.4772	3.0429	1.7689		2.4127
H11	2.2329	2.4013	1.9155	0.9711	2.8001	2.9888	3.4354	2.6924	2.7906	2.4127

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.081		N1	C2	H7	114.043
N1	C2	H8	107.735		C2	N1	H5	111.191
C2	N1	H6	111.773		C2	C3	O4	110.590
C2	C3	H9	110.813		C2	C3	H10	109.538
C3	C2	H7	109.928		C3	C2	H8	108.761
C3	O4	H11	104.845		O4	C3	H9	107.125
O4	C3	H10	110.627		H5	N1	H6	107.487
H7	C2	H8	108.165		H9	C3	H10	108.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability