All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-206.635750
Energy at 298.15K	-206.644667
HF Energy	-206.440043
Nuclear repulsion energy	131.419372

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/STO-3G

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	3855	3361	1.45
2	A	3795	3309	10.09
3	A	3609	3147	9.66
4	A	3504	3055	5.16
5	A	3466	3022	8.27
6	A	3372	2940	7.98
7	A	3331	2904	19.86
8	A	1906	1662	5.82
9	A	1725	1504	3.47
10	A	1705	1486	1.93
11	A	1673	1459	37.21
12	A	1576	1374	8.87
13	A	1527	1332	5.56
14	A	1477	1288	3.94
15	A	1386	1208	14.03
16	A	1291	1126	6.99
17	A	1218	1062	2.14
18	A	1156	1008	2.63
19	A	1147	1000	33.74
20	A	1078	940	12.66
21	A	973	848	1.54
22	A	919	801	20.51
23	A	559	487	7.20
24	A	539	470	100.59
25	A	309	270	2.14
26	A	295	257	27.38
27	A	145	126	10.49

Unscaled Zero Point Vibrational Energy (zpe) 23767.3 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 20722.7 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/STO-3G

A	B	C
0.44936	0.18399	0.14785

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.345	-0.624	0.104
C2	-0.667	0.685	-0.264
C3	0.810	0.583	0.263
O4	1.432	-0.660	-0.176
H5	-1.621	-0.516	1.119
H6	-2.283	-0.605	-0.383
H7	-1.172	1.586	0.148
H8	-0.664	0.764	-1.369
H9	1.416	1.431	-0.122
H10	0.792	0.662	1.378
H11	0.634	-1.285	-0.086

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5202	2.4758	2.7917	1.0577	1.0567	2.2177	2.1363	3.4501	2.8015	2.0954
C2	1.5202		1.5720	2.4946	2.0656	2.0710	1.1121	1.1079	2.2175	2.1973	2.3677
C3	2.4758	1.5720		1.4571	2.8021	3.3757	2.2248	2.2067	1.1114	1.1180	1.9079
O4	2.7917	2.4946	1.4571		3.3198	3.7210	3.4540	2.8004	2.0917	2.1380	1.0175
H5	1.0577	2.0656	2.8021	3.3198		1.6443	2.3584	2.9577	3.8153	2.6980	2.6703
H6	1.0567	2.0710	3.3757	3.7210	1.6443		2.5132	2.3385	4.2305	3.7636	3.0100
H7	2.2177	1.1121	2.2248	3.4540	2.3584	2.5132		1.7992	2.6071	2.4952	3.3999
H8	2.1363	1.1079	2.2067	2.8004	2.9577	2.3385	1.7992		2.5153	3.1109	2.7440
H9	3.4501	2.2175	1.1114	2.0917	3.8153	4.2305	2.6071	2.5153		1.7973	2.8265
H10	2.8015	2.1973	1.1180	2.1380	2.6980	3.7636	2.4952	3.1109	1.7973		2.4407
H11	2.0954	2.3677	1.9079	1.0175	2.6703	3.0100	3.3999	2.7440	2.8265	2.4407

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.375		N1	C2	H7	113.918
N1	C2	H8	107.726		C2	N1	H5	105.084
C2	N1	H6	105.551		C2	C3	O4	110.825
C2	C3	H9	110.275		C2	C3	H10	108.356
C3	C2	H7	110.806		C3	C2	H8	109.642
C3	O4	H11	99.350		O4	C3	H9	108.298
O4	C3	H10	111.579		H5	N1	H6	102.088
H7	C2	H8	108.282		H9	C3	H10	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability