All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.905825
Energy at 298.15K	-209.914893
HF Energy	-209.141307
Nuclear repulsion energy	133.415646

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 MP4=FULL/aug-cc-pVDZ

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	3715	3623
2	A	3569	3481
3	A	3472	3386
4	A	3101	3024
5	A	3090	3013
6	A	3000	2926
7	A	2981	2907
8	A	1639	1599
9	A	1493	1456
10	A	1481	1444
11	A	1430	1394
12	A	1391	1356
13	A	1353	1319
14	A	1311	1278
15	A	1243	1212
16	A	1169	1140
17	A	1105	1078
18	A	1050	1024
19	A	1001	976
20	A	927	904
21	A	880	858
22	A	822	802
23	A	538	524
24	A	511	499
25	A	321	313
26	A	257	250
27	A	176	172

Unscaled Zero Point Vibrational Energy (zpe) 21512.2 cm^-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 20978.7 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 MP4=FULL/aug-cc-pVDZ

A	B	C
0.47625	0.18367	0.15146

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

Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.372	-0.572	0.123
C2	-0.640	0.649	-0.287
C3	0.779	0.562	0.282
O4	1.435	-0.627	-0.173
H5	-1.669	-0.489	1.099
H6	-2.224	-0.685	-0.427
H7	-1.119	1.595	0.040
H8	-0.581	0.653	-1.389
H9	1.388	1.418	-0.054
H10	0.736	0.583	1.393
H11	0.755	-1.320	-0.112

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4817	2.4360	2.8226	1.0230	1.0209	2.1828	2.1009	3.4064	2.7179	2.2665
C2	1.4817		1.5309	2.4384	2.0678	2.0760	1.1093	1.1038	2.1805	2.1722	2.4195
C3	2.4360	1.5309		1.4319	2.7860	3.3276	2.1742	2.1567	1.1030	1.1114	1.9228
O4	2.8226	2.4384	1.4319		3.3569	3.6681	3.3917	2.6801	2.0489	2.0983	0.9729
H5	1.0230	2.0678	2.7860	3.3569		1.6352	2.4009	2.9459	3.7825	2.6495	2.8340
H6	1.0209	2.0760	3.3276	3.6681	1.6352		2.5760	2.3272	4.1957	3.6987	3.0620
H7	2.1828	1.1093	2.1742	3.3917	2.4009	2.5760		1.7945	2.5146	2.5085	3.4685
H8	2.1009	1.1038	2.1567	2.6801	2.9459	2.3272	1.7945		2.4988	3.0788	2.7035
H9	3.4064	2.1805	1.1030	2.0489	3.7825	4.1957	2.5146	2.4988		1.7926	2.8107
H10	2.7179	2.1722	1.1114	2.0983	2.6495	3.6987	2.5085	3.0788	1.7926		2.4264
H11	2.2665	2.4195	1.9228	0.9729	2.8340	3.0620	3.4685	2.7035	2.8107	2.4264

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.904		N1	C2	H7	114.019
N1	C2	H8	107.794		C2	N1	H5	109.938
C2	N1	H6	110.758		C2	C3	O4	110.733
C2	C3	H9	110.710		C2	C3	H10	109.560
C3	C2	H7	109.841		C3	C2	H8	108.805
C3	O4	H11	104.556		O4	C3	H9	107.138
O4	C3	H10	110.553		H5	N1	H6	106.269
H7	C2	H8	108.357		H9	C3	H10	108.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability