All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-134.660337
Energy at 298.15K	-134.668623
HF Energy	-134.247225
Nuclear repulsion energy	82.955122

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 CID/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'	3583	3309	0.44
2	A'	3211	2966	41.36
3	A'	3152	2911	32.74
4	A'	3130	2891	22.12
5	A'	1765	1630	27.52
6	A'	1593	1471	2.20
7	A'	1575	1455	0.12
8	A'	1500	1385	9.89
9	A'	1456	1345	13.41
10	A'	1219	1126	12.84
11	A'	1136	1050	33.15
12	A'	960	887	130.81
13	A'	927	856	55.50
14	A'	420	388	7.04
15	A"	3670	3390	0.01
16	A"	3213	2968	65.68
17	A"	3187	2944	2.63
18	A"	1580	1460	6.95
19	A"	1457	1346	0.00
20	A"	1340	1238	0.02
21	A"	1053	973	1.44
22	A"	811	750	0.68
23	A"	319	294	47.93
24	A"	270	249	13.56

Unscaled Zero Point Vibrational Energy (zpe) 21262.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 19640.4 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 CID/6-31G*

A	B	C
1.06875	0.29396	0.26235

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.303	-0.085	0.000
C2	0.000	0.575	0.000
C3	1.209	-0.356	0.000
H4	2.145	0.206	0.000
H5	1.203	-1.000	0.883
H6	1.203	-1.000	-0.883
H7	0.037	1.229	-0.874
H8	0.037	1.229	0.874
H9	-1.379	-0.690	0.810
H10	-1.379	-0.690	-0.810

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4607	2.5260	3.4599	2.8096	2.8096	2.0703	2.0703	1.0137	1.0137
C2	1.4607		1.5261	2.1764	2.1694	2.1694	1.0918	1.0918	2.0392	2.0392
C3	2.5260	1.5261		1.0919	1.0922	1.0922	2.1562	2.1562	2.7318	2.7318
H4	3.4599	2.1764	1.0919		1.7660	1.7660	2.5006	2.5006	3.7248	3.7248
H5	2.8096	2.1694	1.0922	1.7660		1.7656	3.0677	2.5152	2.6013	3.1027
H6	2.8096	2.1694	1.0922	1.7660	1.7656		2.5152	3.0677	3.1027	2.6013
H7	2.0703	1.0918	2.1562	2.5006	3.0677	2.5152		1.7471	2.9193	2.3858
H8	2.0703	1.0918	2.1562	2.5006	2.5152	3.0677	1.7471		2.3858	2.9193
H9	1.0137	2.0392	2.7318	3.7248	2.6013	3.1027	2.9193	2.3858		1.6200
H10	1.0137	2.0392	2.7318	3.7248	3.1027	2.6013	2.3858	2.9193	1.6200

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.484		N1	C2	H7	107.528
N1	C2	H8	107.528		C2	N1	H9	109.675
C2	N1	H10	109.675		C2	C3	H4	111.394
C2	C3	H5	110.813		C2	C3	H6	110.813
C3	C2	H7	109.796		C3	C2	H8	109.796
H4	C3	H5	107.915		H4	C3	H6	107.915
H5	C3	H6	107.848		H7	C2	H8	106.287
H9	N1	H10	106.090

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-134.660167
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 CID/6-31G*

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

A	B	C
1.06875	0.29396	0.26235

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability