All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-134.759271
Energy at 298.15K	-134.767483
HF Energy	-134.266633
Nuclear repulsion energy	82.928506

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/6-31+G**

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'	3573	3356	0.46
2	A'	3206	3011	36.56
3	A'	3133	2943	33.56
4	A'	3109	2920	22.43
5	A'	1699	1596	33.92
6	A'	1551	1456	2.81
7	A'	1535	1441	0.22
8	A'	1455	1367	12.14
9	A'	1418	1332	14.43
10	A'	1179	1107	9.34
11	A'	1114	1046	28.21
12	A'	918	862	16.64
13	A'	871	819	175.81
14	A'	410	385	9.29
15	A"	3682	3458	2.52
16	A"	3214	3018	52.92
17	A"	3185	2991	4.89
18	A"	1542	1449	8.38
19	A"	1414	1328	0.09
20	A"	1305	1226	0.07
21	A"	1024	962	1.12
22	A"	795	747	0.23
23	A"	301	283	28.55
24	A"	262	246	30.77

Unscaled Zero Point Vibrational Energy (zpe) 20947.8 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 19674.2 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/6-31+G**

A	B	C
1.07362	0.29273	0.26178

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.302	-0.094	0.000
C2	0.000	0.573	0.000
C3	1.214	-0.349	0.000
H4	2.143	0.222	0.000
H5	1.210	-0.990	0.882
H6	1.210	-0.990	-0.882
H7	0.032	1.224	-0.874
H8	0.032	1.224	0.874
H9	-1.399	-0.688	0.816
H10	-1.399	-0.688	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4626	2.5292	3.4593	2.8092	2.8092	2.0682	2.0682	1.0137	1.0137
C2	1.4626		1.5248	2.1716	2.1644	2.1644	1.0901	1.0901	2.0522	2.0522
C3	2.5292	1.5248		1.0904	1.0899	1.0899	2.1535	2.1535	2.7584	2.7584
H4	3.4593	2.1716	1.0904		1.7653	1.7653	2.4951	2.4951	3.7468	3.7468
H5	2.8092	2.1644	1.0899	1.7653		1.7634	3.0614	2.5081	2.6275	3.1273
H6	2.8092	2.1644	1.0899	1.7653	1.7634		2.5081	3.0614	3.1273	2.6275
H7	2.0682	1.0901	2.1535	2.4951	3.0614	2.5081		1.7477	2.9248	2.3882
H8	2.0682	1.0901	2.1535	2.4951	2.5081	3.0614	1.7477		2.3882	2.9248
H9	1.0137	2.0522	2.7584	3.7468	2.6275	3.1273	2.9248	2.3882		1.6311
H10	1.0137	2.0522	2.7584	3.7468	3.1273	2.6275	2.3882	2.9248	1.6311

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.675		N1	C2	H7	107.329
N1	C2	H8	107.329		C2	N1	H9	110.630
C2	N1	H10	110.630		C2	C3	H4	111.186
C2	C3	H5	110.643		C2	C3	H6	110.643
C3	C2	H7	109.762		C3	C2	H8	109.762
H4	C3	H5	108.131		H4	C3	H6	108.131
H5	C3	H6	107.993		H7	C2	H8	106.570
H9	N1	H10	107.138

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-134.759595
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/6-31+G**

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

A	B	C
1.07362	0.29273	0.26178

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability