All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-208.347561
Energy at 298.15K	-208.356887
HF Energy	-207.937353
Nuclear repulsion energy	133.248473

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 MP2/3-21G

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	3548	3386	0.90
2	A	3443	3286	0.19
3	A	3378	3224	53.04
4	A	3156	3013	35.56
5	A	3144	3001	28.47
6	A	3058	2919	54.37
7	A	3023	2885	66.94
8	A	1752	1672	24.31
9	A	1623	1549	0.42
10	A	1589	1517	4.18
11	A	1494	1426	112.88
12	A	1453	1387	1.62
13	A	1434	1368	4.84
14	A	1370	1307	2.01
15	A	1295	1236	22.39
16	A	1215	1159	17.22
17	A	1090	1041	1.71
18	A	1035	988	40.25
19	A	1022	975	6.63
20	A	940	897	58.67
21	A	870	831	13.52
22	A	818	781	141.56
23	A	706	674	145.87
24	A	547	522	11.41
25	A	340	324	1.53
26	A	305	291	14.02
27	A	208	199	9.56

Unscaled Zero Point Vibrational Energy (zpe) 21926.5 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 20928.9 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 MP2/3-21G

A	B	C
0.44441	0.19418	0.15400

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.331	-0.568	0.130
C2	-0.632	0.702	-0.271
C3	0.813	0.587	0.265
O4	1.364	-0.695	-0.169
H5	-1.625	-0.536	1.109
H6	-2.136	-0.771	-0.465
H7	-1.119	1.622	0.080
H8	-0.593	0.714	-1.363
H9	1.442	1.383	-0.142
H10	0.795	0.682	1.362
H11	0.558	-1.289	-0.101

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5033	2.4389	2.7140	1.0235	1.0215	2.2010	2.1018	3.4010	2.7571	2.0350
C2	1.5033		1.5457	2.4386	2.1031	2.1135	1.0991	1.0934	2.1871	2.1693	2.3255
C3	2.4389	1.5457		1.4618	2.8144	3.3277	2.1996	2.1553	1.0928	1.1017	1.9284
O4	2.7140	2.4386	1.4618		3.2548	3.5129	3.4057	2.6916	2.0799	2.1365	1.0028
H5	1.0235	2.1031	2.8144	3.2548		1.6720	2.4443	2.9571	3.8285	2.7215	2.6077
H6	1.0215	2.1135	3.3277	3.5129	1.6720		2.6570	2.3222	4.1885	3.7473	2.7673
H7	2.2010	1.0991	2.1996	3.4057	2.4443	2.6570		1.7847	2.5818	2.4885	3.3647
H8	2.1018	1.0934	2.1553	2.6916	2.9571	2.3222	1.7847		2.4657	3.0592	2.6328
H9	3.4010	2.1871	1.0928	2.0799	3.8285	4.1885	2.5818	2.4657		1.7814	2.8143
H10	2.7571	2.1693	1.1017	2.1365	2.7215	3.7473	2.4885	3.0592	1.7814		2.4662
H11	2.0350	2.3255	1.9284	1.0028	2.6077	2.7673	3.3647	2.6328	2.8143	2.4662

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.236		N1	C2	H7	114.618
N1	C2	H8	107.025		C2	N1	H5	111.260
C2	N1	H6	112.265		C2	C3	O4	108.325
C2	C3	H9	110.804		C2	C3	H10	108.897
C3	C2	H7	111.427		C3	C2	H8	108.286
C3	O4	H11	101.336		O4	C3	H9	108.142
O4	C3	H10	112.147		H5	N1	H6	109.692
H7	C2	H8	108.986		H9	C3	H10	108.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability