All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-134.729430
Energy at 298.15K	-134.737671
HF Energy	-134.275405
Nuclear repulsion energy	82.801117

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 MP2/6-311G*

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'	3536	3360	1.46
2	A'	3155	2998	40.09
3	A'	3095	2941	34.77
4	A'	3065	2912	21.16
5	A'	1744	1657	33.68
6	A'	1544	1467	5.36
7	A'	1525	1449	0.14
8	A'	1442	1370	13.40
9	A'	1407	1337	11.74
10	A'	1188	1129	12.52
11	A'	1106	1051	33.17
12	A'	936	889	160.47
13	A'	900	856	39.41
14	A'	408	388	7.46
15	A"	3632	3452	0.00
16	A"	3164	3006	61.23
17	A"	3137	2981	1.21
18	A"	1535	1459	11.10
19	A"	1427	1356	0.00
20	A"	1304	1239	0.07
21	A"	1031	980	1.09
22	A"	787	748	0.81
23	A"	319	303	42.60
24	A"	263	250	14.40

Unscaled Zero Point Vibrational Energy (zpe) 20825.3 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19790.3 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 MP2/6-311G*

A	B	C
1.06707	0.29241	0.26122

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.308	-0.089	0.000
C2	0.000	0.572	0.000
C3	1.214	-0.353	0.000
H4	2.154	0.209	0.000
H5	1.211	-0.998	0.883
H6	1.211	-0.998	-0.883
H7	0.032	1.228	-0.875
H8	0.032	1.228	0.875
H9	-1.385	-0.682	0.816
H10	-1.385	-0.682	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4653	2.5351	3.4750	2.8201	2.8201	2.0723	2.0723	1.0122	1.0122
C2	1.4653		1.5258	2.1848	2.1711	2.1711	1.0938	1.0938	2.0391	2.0391
C3	2.5351	1.5258		1.0958	1.0941	1.0941	2.1586	2.1586	2.7436	2.7436
H4	3.4750	2.1848	1.0958		1.7685	1.7685	2.5115	2.5115	3.7401	3.7401
H5	2.8201	2.1711	1.0941	1.7685		1.7668	3.0720	2.5193	2.6162	3.1192
H6	2.8201	2.1711	1.0941	1.7685	1.7668		2.5193	3.0720	3.1192	2.6162
H7	2.0723	1.0938	2.1586	2.5115	3.0720	2.5193		1.7493	2.9184	2.3793
H8	2.0723	1.0938	2.1586	2.5115	2.5193	3.0720	1.7493		2.3793	2.9184
H9	1.0122	2.0391	2.7436	3.7401	2.6162	3.1192	2.9184	2.3793		1.6327
H10	1.0122	2.0391	2.7436	3.7401	3.1192	2.6162	2.3793	2.9184	1.6327

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.880		N1	C2	H7	107.261
N1	C2	H8	107.261		C2	N1	H9	109.422
C2	N1	H10	109.422		C2	C3	H4	111.853
C2	C3	H5	110.852		C2	C3	H6	110.852
C3	C2	H7	109.886		C3	C2	H8	109.886
H4	C3	H5	107.712		H4	C3	H6	107.712
H5	C3	H6	107.684		H7	C2	H8	106.194
H9	N1	H10	107.506

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-134.729141
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 MP2/6-311G*

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

A	B	C
1.06707	0.29241	0.26122

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability