All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-134.765096
Energy at 298.15K	-134.773323
HF Energy	-134.275151
Nuclear repulsion energy	82.648362

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 CCD/6-311G*

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'	3521	3363	2.72
2	A'	3116	2976	44.18
3	A'	3061	2924	34.01
4	A'	3034	2898	22.39
5	A'	1751	1672	32.07
6	A'	1538	1469	4.62
7	A'	1519	1451	0.24
8	A'	1445	1380	13.81
9	A'	1412	1349	11.19
10	A'	1190	1137	13.57
11	A'	1106	1057	36.16
12	A'	945	903	160.94
13	A'	902	861	20.79
14	A'	409	390	7.23
15	A"	3605	3443	0.68
16	A"	3121	2981	67.67
17	A"	3095	2956	0.83
18	A"	1527	1458	10.07
19	A"	1428	1364	0.00
20	A"	1303	1245	0.08
21	A"	1032	985	1.23
22	A"	784	749	0.58
23	A"	312	298	41.87
24	A"	256	244	14.83

Unscaled Zero Point Vibrational Energy (zpe) 20706.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 19776.9 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 CCD/6-311G*

A	B	C
1.06281	0.29138	0.26025

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

Geometric Data calculated at CCD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.309	-0.084	0.000
C2	0.000	0.576	0.000
C3	1.214	-0.359	0.000
H4	2.155	0.204	0.000
H5	1.207	-1.006	0.887
H6	1.207	-1.006	-0.887
H7	0.038	1.233	-0.878
H8	0.038	1.233	0.878
H9	-1.383	-0.686	0.813
H10	-1.383	-0.686	-0.813

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4658	2.5374	3.4757	2.8223	2.8223	2.0781	2.0781	1.0146	1.0146
C2	1.4658		1.5323	2.1869	2.1783	2.1783	1.0969	1.0969	2.0417	2.0417
C3	2.5374	1.5323		1.0970	1.0972	1.0972	2.1651	2.1651	2.7411	2.7411
H4	3.4757	2.1869	1.0970		1.7741	1.7741	2.5121	2.5121	3.7383	3.7383
H5	2.8223	2.1783	1.0972	1.7741		1.7732	3.0807	2.5255	2.6114	3.1151
H6	2.8223	2.1783	1.0972	1.7741	1.7732		2.5255	3.0807	3.1151	2.6114
H7	2.0781	1.0969	2.1651	2.5121	3.0807	2.5255		1.7552	2.9262	2.3890
H8	2.0781	1.0969	2.1651	2.5121	2.5255	3.0807	1.7552		2.3890	2.9262
H9	1.0146	2.0417	2.7411	3.7383	2.6114	3.1151	2.9262	2.3890		1.6266
H10	1.0146	2.0417	2.7411	3.7383	3.1151	2.6114	2.3890	2.9262	1.6266

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.613		N1	C2	H7	107.498
N1	C2	H8	107.498		C2	N1	H9	109.450
C2	N1	H10	109.450		C2	C3	H4	111.484
C2	C3	H5	110.787		C2	C3	H6	110.787
C3	C2	H7	109.762		C3	C2	H8	109.762
H4	C3	H5	107.910		H4	C3	H6	107.910
H5	C3	H6	107.817		H7	C2	H8	106.278
H9	N1	H10	106.569

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-134.764890
Energy at 298.15K
Nuclear repulsion energy

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 CCD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G*

A	B	C
1.06281	0.29138	0.26025

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

Geometric Data calculated at CCD/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability