All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-210.092310
Energy at 298.15K	-210.101452
HF Energy	-209.193791
Nuclear repulsion energy	135.376841

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/aug-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	3743	3561	79.06
2	A	3639	3462	10.57
3	A	3549	3377	1.70
4	A	3141	2988	27.86
5	A	3132	2980	21.25
6	A	3053	2904	55.64
7	A	3029	2882	52.17
8	A	1659	1578	29.57
9	A	1538	1463	1.56
10	A	1522	1448	5.14
11	A	1452	1381	44.52
12	A	1416	1347	13.58
13	A	1381	1314	8.53
14	A	1344	1278	3.02
15	A	1269	1207	24.78
16	A	1200	1142	7.41
17	A	1135	1079	43.51
18	A	1083	1030	53.52
19	A	1016	966	5.51
20	A	936	890	48.39
21	A	903	859	12.17
22	A	819	779	88.52
23	A	566	538	95.74
24	A	532	506	24.12
25	A	326	310	0.66
26	A	257	245	10.86
27	A	179	170	5.95

Unscaled Zero Point Vibrational Energy (zpe) 21907.4 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 20842.7 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.48516	0.19111	0.15628

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.347	-0.559	0.120
C2	-0.628	0.650	-0.274
C3	0.778	0.557	0.269
O4	1.399	-0.634	-0.166
H5	-1.635	-0.505	1.088
H6	-2.180	-0.692	-0.433
H7	-1.097	1.578	0.065
H8	-0.579	0.669	-1.360
H9	1.378	1.390	-0.087
H10	0.751	0.600	1.363
H11	0.698	-1.298	-0.121

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4606	2.4048	2.7618	1.0107	1.0088	2.1517	2.0706	3.3564	2.7001	2.1878
C2	1.4606		1.5108	2.4022	2.0497	2.0578	1.0925	1.0875	2.1464	2.1411	2.3620
C3	2.4048	1.5108		1.4113	2.7606	3.2870	2.1448	2.1235	1.0868	1.0948	1.8973
O4	2.7618	2.4022	1.4113		3.2851	3.5896	3.3424	2.6523	2.0257	2.0687	0.9670
H5	1.0107	2.0497	2.7606	3.2851		1.6260	2.3821	2.9127	3.7481	2.6442	2.7444
H6	1.0088	2.0578	3.2870	3.5896	1.6260		2.5634	2.2966	4.1368	3.6726	2.9577
H7	2.1517	1.0925	2.1448	3.3424	2.3821	2.5634		1.7671	2.4862	2.4610	3.3949
H8	2.0706	1.0875	2.1235	2.6523	2.9127	2.2966	1.7671		2.4432	3.0312	2.6522
H9	3.3564	2.1464	1.0868	2.0257	3.7481	4.1368	2.4862	2.4432		1.7660	2.7734
H10	2.7001	2.1411	1.0948	2.0687	2.6442	3.6726	2.4610	3.0312	1.7660		2.4104
H11	2.1878	2.3620	1.8973	0.9670	2.7444	2.9577	3.3949	2.6522	2.7734	2.4104

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.053		N1	C2	H7	114.094
N1	C2	H8	107.810		C2	N1	H5	110.757
C2	N1	H6	111.568		C2	C3	O4	110.545
C2	C3	H9	110.374		C2	C3	H10	109.484
C3	C2	H7	109.912		C3	C2	H8	108.526
C3	O4	H11	104.272		O4	C3	H9	107.659
O4	C3	H10	110.639		H5	N1	H6	107.243
H7	C2	H8	108.303		H9	C3	H10	108.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability