All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/cc-pVTZ

	hartrees
Energy at 0K	-210.091073
Energy at 298.15K	-210.100296
HF Energy	-209.190507
Nuclear repulsion energy	135.497963

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 MP3=FULL/cc-pVTZ

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	3871	3610	65.32
2	A	3674	3426	4.61
3	A	3592	3350	1.07
4	A	3148	2935	38.20
5	A	3136	2925	26.58
6	A	3068	2861	60.61
7	A	3036	2832	56.15
8	A	1686	1572	29.59
9	A	1555	1450	0.64
10	A	1536	1433	5.35
11	A	1486	1386	66.00
12	A	1440	1343	13.87
13	A	1414	1319	6.55
14	A	1361	1269	2.11
15	A	1290	1203	26.54
16	A	1223	1141	3.80
17	A	1161	1083	61.07
18	A	1106	1031	31.52
19	A	1034	964	10.96
20	A	961	896	49.35
21	A	911	850	11.92
22	A	846	789	85.05
23	A	565	527	98.79
24	A	537	501	34.02
25	A	333	311	0.69
26	A	267	249	12.71
27	A	195	182	5.69

Unscaled Zero Point Vibrational Energy (zpe) 22215.0 cm^-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 20717.7 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 MP3=FULL/cc-pVTZ

A	B	C
0.48983	0.18987	0.15594

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

Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.354	-0.560	0.118
C2	-0.629	0.646	-0.275
C3	0.779	0.551	0.272
O4	1.404	-0.626	-0.169
H5	-1.622	-0.507	1.087
H6	-2.200	-0.662	-0.416
H7	-1.095	1.573	0.058
H8	-0.576	0.665	-1.358
H9	1.371	1.392	-0.070
H10	0.745	0.590	1.363
H11	0.721	-1.298	-0.124

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4608	2.4105	2.7739	1.0075	1.0052	2.1492	2.0694	3.3576	2.6983	2.2153
C2	1.4608		1.5137	2.4006	2.0420	2.0491	1.0894	1.0845	2.1446	2.1382	2.3711
C3	2.4105	1.5137		1.4038	2.7478	3.2897	2.1454	2.1225	1.0837	1.0923	1.8918
O4	2.7739	2.4006	1.4038		3.2785	3.6131	3.3365	2.6458	2.0209	2.0643	0.9592
H5	1.0075	2.0420	2.7478	3.2785		1.6178	2.3795	2.9062	3.7289	2.6233	2.7534
H6	1.0052	2.0491	3.2897	3.6131	1.6178		2.5374	2.2993	4.1344	3.6613	3.0036
H7	2.1492	1.0894	2.1454	3.3365	2.3795	2.5374		1.7600	2.4762	2.4602	3.4014
H8	2.0694	1.0845	2.1225	2.6458	2.9062	2.2993	1.7600		2.4448	3.0251	2.6559
H9	3.3576	2.1446	1.0837	2.0209	3.7289	4.1344	2.4762	2.4448		1.7575	2.7679
H10	2.6983	2.1382	1.0923	2.0643	2.6233	3.6613	2.4602	3.0251	1.7575		2.4039
H11	2.2153	2.3711	1.8918	0.9592	2.7534	3.0036	3.4014	2.6559	2.7679	2.4039

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.255		N1	C2	H7	114.078
N1	C2	H8	107.873		C2	N1	H5	110.294
C2	N1	H6	111.042		C2	C3	O4	110.688
C2	C3	H9	110.213		C2	C3	H10	109.205
C3	C2	H7	109.945		C3	C2	H8	108.422
C3	O4	H11	104.803		O4	C3	H9	107.974
O4	C3	H10	110.976		H5	N1	H6	106.985
H7	C2	H8	108.118		H9	C3	H10	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability