All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-134.711133
Energy at 298.15K	-134.719405
Nuclear repulsion energy	82.998951

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 CISD/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'	3613	3343	1.57
2	A'	3178	2940	52.32
3	A'	3128	2895	34.55
4	A'	3101	2869	26.55
5	A'	1785	1651	33.47
6	A'	1573	1456	4.04
7	A'	1554	1438	0.20
8	A'	1480	1370	14.43
9	A'	1445	1337	12.32
10	A'	1210	1120	12.72
11	A'	1128	1044	40.17
12	A'	954	882	159.53
13	A'	920	851	31.46
14	A'	416	385	7.43
15	A"	3693	3417	0.21
16	A"	3184	2946	78.69
17	A"	3157	2922	0.35
18	A"	1562	1445	9.52
19	A"	1458	1349	0.02
20	A"	1331	1232	0.07
21	A"	1051	973	1.16
22	A"	802	742	0.52
23	A"	315	292	41.48
24	A"	260	241	16.09

Unscaled Zero Point Vibrational Energy (zpe) 21149.4 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 19569.5 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 CISD/6-311G*

A	B	C
1.07215	0.29358	0.26219

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.302	-0.084	0.000
C2	0.000	0.574	0.000
C3	1.210	-0.359	0.000
H4	2.146	0.202	0.000
H5	1.204	-1.002	0.882
H6	1.204	-1.002	-0.882
H7	0.039	1.228	-0.873
H8	0.039	1.228	0.873
H9	-1.386	-0.679	0.810
H10	-1.386	-0.679	-0.810

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4594	2.5270	3.4603	2.8114	2.8114	2.0692	2.0692	1.0082	1.0082
C2	1.4594		1.5275	2.1780	2.1707	2.1707	1.0911	1.0911	2.0365	2.0365
C3	2.5270	1.5275		1.0914	1.0915	1.0915	2.1562	2.1562	2.7377	2.7377
H4	3.4603	2.1780	1.0914		1.7646	1.7646	2.5008	2.5008	3.7291	3.7291
H5	2.8114	2.1707	1.0915	1.7646		1.7637	3.0673	2.5159	2.6112	3.1103
H6	2.8114	2.1707	1.0915	1.7646	1.7637		2.5159	3.0673	3.1103	2.6112
H7	2.0692	1.0911	2.1562	2.5008	3.0673	2.5159		1.7455	2.9149	2.3812
H8	2.0692	1.0911	2.1562	2.5008	2.5159	3.0673	1.7455		2.3812	2.9149
H9	1.0082	2.0365	2.7377	3.7291	2.6112	3.1103	2.9149	2.3812		1.6191
H10	1.0082	2.0365	2.7377	3.7291	3.1103	2.6112	2.3812	2.9149	1.6191

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.549		N1	C2	H7	107.572
N1	C2	H8	107.572		C2	N1	H9	109.884
C2	N1	H10	109.884		C2	C3	H4	111.450
C2	C3	H5	110.855		C2	C3	H6	110.855
C3	C2	H7	109.737		C3	C2	H8	109.737
H4	C3	H5	107.873		H4	C3	H6	107.873
H5	C3	H6	107.785		H7	C2	H8	106.247
H9	N1	H10	106.827

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-134.710997
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 CISD/6-311G*

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

A	B	C
1.07215	0.29358	0.26219

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability