All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-134.785247
Energy at 298.15K	-134.793493
HF Energy	-134.275458
Nuclear repulsion energy	82.860901

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=FULL/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'	3541	3354	1.38
2	A'	3159	2992	39.09
3	A'	3095	2931	35.04
4	A'	3068	2906	20.86
5	A'	1744	1652	33.99
6	A'	1545	1463	5.49
7	A'	1526	1445	0.16
8	A'	1443	1366	13.92
9	A'	1409	1335	11.32
10	A'	1190	1127	11.97
11	A'	1109	1050	33.84
12	A'	935	886	159.03
13	A'	902	854	42.22
14	A'	409	387	7.55
15	A"	3637	3445	0.00
16	A"	3166	2999	59.28
17	A"	3139	2973	2.38
18	A"	1536	1455	11.27
19	A"	1429	1353	0.00
20	A"	1306	1236	0.06
21	A"	1033	979	1.10
22	A"	789	747	0.85
23	A"	319	302	41.74
24	A"	263	249	15.42

Unscaled Zero Point Vibrational Energy (zpe) 20845.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 19742.7 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=FULL/6-311G*

A	B	C
1.06868	0.29286	0.26166

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.305	-0.085	0.000
C2	0.000	0.574	0.000
C3	1.211	-0.357	0.000
H4	2.150	0.204	0.000
H5	1.203	-1.001	0.884
H6	1.203	-1.001	-0.884
H7	0.037	1.229	-0.876
H8	0.037	1.229	0.876
H9	-1.382	-0.684	0.814
H10	-1.382	-0.684	-0.814

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4622	2.5306	3.4673	2.8123	2.8123	2.0724	2.0724	1.0133	1.0133
C2	1.4622		1.5278	2.1819	2.1703	2.1703	1.0938	1.0938	2.0386	2.0386
C3	2.5306	1.5278		1.0940	1.0937	1.0937	2.1587	2.1587	2.7372	2.7372
H4	3.4673	2.1819	1.0940		1.7694	1.7694	2.5065	2.5065	3.7318	3.7318
H5	2.8123	2.1703	1.0937	1.7694		1.7681	3.0704	2.5162	2.6050	3.1086
H6	2.8123	2.1703	1.0937	1.7694	1.7681		2.5162	3.0704	3.1086	2.6050
H7	2.0724	1.0938	2.1587	2.5065	3.0704	2.5162		1.7512	2.9202	2.3827
H8	2.0724	1.0938	2.1587	2.5065	2.5162	3.0704	1.7512		2.3827	2.9202
H9	1.0133	2.0386	2.7372	3.7318	2.6050	3.1086	2.9202	2.3827		1.6275
H10	1.0133	2.0386	2.7372	3.7318	3.1086	2.6050	2.3827	2.9202	1.6275

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.615		N1	C2	H7	107.474
N1	C2	H8	107.474		C2	N1	H9	109.534
C2	N1	H10	109.534		C2	C3	H4	111.584
C2	C3	H5	110.673		C2	C3	H6	110.673
C3	C2	H7	109.748		C3	C2	H8	109.748
H4	C3	H5	107.956		H4	C3	H6	107.956
H5	C3	H6	107.859		H7	C2	H8	106.357
H9	N1	H10	106.848

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-134.784966
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=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*

A	B	C
1.06868	0.29286	0.26166

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability