All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-209.785797
Energy at 298.15K	-209.794987
HF Energy	-209.125967
Nuclear repulsion energy	134.488850

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 MP2/6-31+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	3783	3558	72.20
2	A	3693	3474	8.67
3	A	3584	3371	0.80
4	A	3195	3005	35.24
5	A	3184	2995	22.82
6	A	3086	2903	70.20
7	A	3071	2888	54.16
8	A	1690	1589	40.46
9	A	1558	1465	1.18
10	A	1543	1452	3.43
11	A	1466	1379	44.61
12	A	1434	1349	21.70
13	A	1389	1306	9.30
14	A	1352	1271	3.46
15	A	1276	1200	22.90
16	A	1203	1132	10.48
17	A	1137	1069	35.57
18	A	1086	1022	55.35
19	A	1025	964	8.77
20	A	949	893	72.56
21	A	908	854	19.03
22	A	846	796	98.73
23	A	576	542	141.29
24	A	540	508	20.41
25	A	335	316	0.37
26	A	266	250	11.28
27	A	190	179	5.62

Unscaled Zero Point Vibrational Energy (zpe) 22182.1 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 20864.5 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 MP2/6-31+G**

A	B	C
0.48083	0.18763	0.15391

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.359	-0.561	0.124
C2	-0.634	0.651	-0.279
C3	0.779	0.561	0.274
O4	1.415	-0.632	-0.169
H5	-1.672	-0.496	1.088
H6	-2.178	-0.716	-0.451
H7	-1.105	1.584	0.051
H8	-0.585	0.661	-1.368
H9	1.385	1.396	-0.076
H10	0.748	0.598	1.370
H11	0.732	-1.319	-0.098

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4686	2.4195	2.7906	1.0147	1.0129	2.1610	2.0786	3.3768	2.7085	2.2351
C2	1.4686		1.5201	2.4198	2.0643	2.0694	1.0962	1.0903	2.1621	2.1525	2.4036
C3	2.4195	1.5201		1.4224	2.7908	3.3019	2.1559	2.1370	1.0895	1.0978	1.9169
O4	2.7906	2.4198	1.4224		3.3356	3.6053	3.3630	2.6662	2.0302	2.0804	0.9717
H5	1.0147	2.0643	2.7908	3.3356		1.6347	2.3926	2.9245	3.7793	2.6708	2.8032
H6	1.0129	2.0694	3.3019	3.6053	1.6347		2.5870	2.2970	4.1595	3.6888	2.9925
H7	2.1610	1.0962	2.1559	3.3630	2.3926	2.5870		1.7709	2.5011	2.4795	3.4384
H8	2.0786	1.0903	2.1370	2.6662	2.9245	2.2970	1.7709		2.4682	3.0464	2.6957
H9	3.3768	2.1621	1.0895	2.0302	3.7793	4.1595	2.5011	2.4682		1.7707	2.7926
H10	2.7085	2.1525	1.0978	2.0804	2.6708	3.6888	2.4795	3.0464	1.7707		2.4148
H11	2.2351	2.4036	1.9169	0.9717	2.8032	2.9925	3.4384	2.6957	2.7926	2.4148

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.092		N1	C2	H7	114.034
N1	C2	H8	107.721		C2	N1	H5	111.138
C2	N1	H6	111.695		C2	C3	O4	110.598
C2	C3	H9	110.810		C2	C3	H10	109.558
C3	C2	H7	109.915		C3	C2	H8	108.780
C3	O4	H11	104.822		O4	C3	H9	107.102
O4	C3	H10	110.616		H5	N1	H6	107.453
H7	C2	H8	108.172		H9	C3	H10	108.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability