All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-134.486995
Energy at 298.15K	-134.495170
HF Energy	-134.190486
Nuclear repulsion energy	81.853006

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'	3530	3377	0.50
2	A'	3136	3001	45.96
3	A'	3073	2941	35.07
4	A'	3050	2918	23.05
5	A'	1750	1674	26.25
6	A'	1575	1507	3.05
7	A'	1560	1493	0.08
8	A'	1477	1413	3.19
9	A'	1435	1373	10.28
10	A'	1180	1129	14.82
11	A'	1082	1035	17.12
12	A'	909	870	13.93
13	A'	740	708	293.35
14	A'	409	391	11.12
15	A"	3651	3493	0.06
16	A"	3143	3008	70.91
17	A"	3116	2981	2.83
18	A"	1569	1501	6.11
19	A"	1418	1357	0.10
20	A"	1327	1269	0.05
21	A"	1032	987	0.42
22	A"	797	763	1.12
23	A"	302	289	47.71
24	A"	268	257	16.73

Unscaled Zero Point Vibrational Energy (zpe) 20764.5 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 19867.5 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
1.05422	0.28295	0.25387

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.311	-0.111	0.000
C2	0.000	0.578	0.000
C3	1.241	-0.348	0.000
H4	2.173	0.235	0.000
H5	1.239	-0.994	0.891
H6	1.239	-0.994	-0.891
H7	0.026	1.234	-0.882
H8	0.026	1.234	0.882
H9	-1.484	-0.660	0.839
H10	-1.484	-0.660	-0.839

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4812	2.5630	3.5018	2.8419	2.8419	2.0910	2.0910	1.0172	1.0172
C2	1.4812		1.5485	2.2004	2.1908	2.1908	1.0990	1.0990	2.1068	2.1068
C3	2.5630	1.5485		1.1000	1.0999	1.0999	2.1809	2.1809	2.8680	2.8680
H4	3.5018	2.2004	1.1000		1.7821	1.7821	2.5274	2.5274	3.8577	3.8577
H5	2.8419	2.1908	1.0999	1.7821		1.7811	3.0943	2.5365	2.7441	3.2431
H6	2.8419	2.1908	1.0999	1.7821	1.7811		2.5365	3.0943	3.2431	2.7441
H7	2.0910	1.0990	2.1809	2.5274	3.0943	2.5365		1.7636	2.9707	2.4220
H8	2.0910	1.0990	2.1809	2.5274	2.5365	3.0943	1.7636		2.4220	2.9707
H9	1.0172	2.1068	2.8680	3.8577	2.7441	3.2431	2.9707	2.4220		1.6776
H10	1.0172	2.1068	2.8680	3.8577	3.2431	2.7441	2.4220	2.9707	1.6776

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.533		N1	C2	H7	107.344
N1	C2	H8	107.344		C2	N1	H9	113.669
C2	N1	H10	113.669		C2	C3	H4	111.237
C2	C3	H5	110.482		C2	C3	H6	110.482
C3	C2	H7	109.759		C3	C2	H8	109.759
H4	C3	H5	108.211		H4	C3	H6	108.211
H5	C3	H6	108.117		H7	C2	H8	106.713
H9	N1	H10	111.091

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-134.486386
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 MP2/6-31G

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G

A	B	C
1.05422	0.28295	0.25387

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability