All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-209.766958
Energy at 298.15K	-209.776215
HF Energy	-209.117238
Nuclear repulsion energy	134.932215

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 MP2/6-31G**

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	3791	3550	66.95
2	A	3688	3454	2.77
3	A	3583	3356	0.66
4	A	3194	2991	38.13
5	A	3183	2981	30.23
6	A	3088	2892	64.14
7	A	3058	2864	67.46
8	A	1695	1587	31.77
9	A	1575	1475	0.31
10	A	1555	1456	3.24
11	A	1484	1390	70.06
12	A	1448	1356	23.22
13	A	1414	1324	8.15
14	A	1363	1276	2.33
15	A	1292	1210	24.32
16	A	1219	1141	9.19
17	A	1146	1073	44.97
18	A	1099	1029	40.14
19	A	1039	973	13.03
20	A	970	909	67.33
21	A	915	857	14.65
22	A	861	806	82.86
23	A	590	552	142.18
24	A	546	512	16.43
25	A	339	317	0.43
26	A	280	262	15.18
27	A	202	189	6.33

Unscaled Zero Point Vibrational Energy (zpe) 22308.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 20891.4 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 MP2/6-31G**

A	B	C
0.48041	0.19045	0.15557

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.346	-0.566	0.121
C2	-0.632	0.654	-0.276
C3	0.783	0.558	0.272
O4	1.400	-0.637	-0.171
H5	-1.634	-0.495	1.091
H6	-2.191	-0.679	-0.424
H7	-1.109	1.584	0.054
H8	-0.580	0.669	-1.364
H9	1.389	1.394	-0.079
H10	0.751	0.609	1.370
H11	0.690	-1.295	-0.103

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4677	2.4125	2.7616	1.0145	1.0127	2.1646	2.0778	3.3708	2.7085	2.1736
C2	1.4677		1.5208	2.4093	2.0474	2.0569	1.0964	1.0900	2.1619	2.1498	2.3615
C3	2.4125	1.5208		1.4157	2.7617	3.2965	2.1637	2.1329	1.0901	1.0993	1.8936
O4	2.7616	2.4093	1.4157		3.2889	3.6002	3.3582	2.6552	2.0329	2.0845	0.9707
H5	1.0145	2.0474	2.7617	3.2889		1.6248	2.3825	2.9145	3.7524	2.6434	2.7325
H6	1.0127	2.0569	3.2965	3.6002	1.6248		2.5545	2.3017	4.1522	3.6792	2.9638
H7	2.1646	1.0964	2.1637	3.3582	2.3825	2.5545		1.7687	2.5092	2.4783	3.3991
H8	2.0778	1.0900	2.1329	2.6552	2.9145	2.3017	1.7687		2.4612	3.0413	2.6579
H9	3.3708	2.1619	1.0901	2.0329	3.7524	4.1522	2.5092	2.4612		1.7667	2.7790
H10	2.7085	2.1498	1.0993	2.0845	2.6434	3.6792	2.4783	3.0413	1.7667		2.4079
H11	2.1736	2.3615	1.8936	0.9707	2.7325	2.9638	3.3991	2.6579	2.7790	2.4079

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.645		N1	C2	H7	114.390
N1	C2	H8	107.738		C2	N1	H5	109.791
C2	N1	H6	110.706		C2	C3	O4	110.212
C2	C3	H9	110.706		C2	C3	H10	109.215
C3	C2	H7	110.476		C3	C2	H8	108.429
C3	O4	H11	103.453		O4	C3	H9	107.735
O4	C3	H10	111.341		H5	N1	H6	106.550
H7	C2	H8	107.991		H9	C3	H10	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability