All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-134.662219
Energy at 298.15K	-134.670503
HF Energy	-134.247192
Nuclear repulsion energy	82.930313

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/6-31G*

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'	3575	3310	0.59
2	A'	3204	2966	43.18
3	A'	3146	2913	32.83
4	A'	3125	2893	23.32
5	A'	1764	1633	26.99
6	A'	1591	1473	2.06
7	A'	1574	1457	0.11
8	A'	1498	1387	9.46
9	A'	1455	1347	13.87
10	A'	1218	1127	12.98
11	A'	1134	1049	33.03
12	A'	960	888	132.43
13	A'	925	856	53.14
14	A'	419	388	7.05
15	A"	3661	3390	0.06
16	A"	3206	2969	68.22
17	A"	3180	2944	2.43
18	A"	1579	1462	6.79
19	A"	1456	1348	0.00
20	A"	1339	1240	0.03
21	A"	1052	974	1.45
22	A"	811	751	0.63
23	A"	319	295	48.02
24	A"	270	250	13.28

Unscaled Zero Point Vibrational Energy (zpe) 21229.4 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 19654.2 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 CISD/6-31G*

A	B	C
1.06806	0.29380	0.26220

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

Geometric Data calculated at CISD/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	0.576	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	-0.691	0.810
H10	-1.379	-0.691	-0.810

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4613	2.5268	3.4610	2.8104	2.8104	2.0710	2.0710	1.0141	1.0141
C2	1.4613		1.5265	2.1771	2.1700	2.1700	1.0920	1.0920	2.0396	2.0396
C3	2.5268	1.5265		1.0922	1.0926	1.0926	2.1568	2.1568	2.7319	2.7319
H4	3.4610	2.1771	1.0922		1.7665	1.7665	2.5014	2.5014	3.7254	3.7254
H5	2.8104	2.1700	1.0926	1.7665		1.7661	3.0685	2.5157	2.6012	3.1029
H6	2.8104	2.1700	1.0926	1.7665	1.7661		2.5157	3.0685	3.1029	2.6012
H7	2.0710	1.0920	2.1568	2.5014	3.0685	2.5157		1.7477	2.9200	2.3863
H8	2.0710	1.0920	2.1568	2.5014	2.5157	3.0685	1.7477		2.3863	2.9200
H9	1.0141	2.0396	2.7319	3.7254	2.6012	3.1029	2.9200	2.3863		1.6203
H10	1.0141	2.0396	2.7319	3.7254	3.1029	2.6012	2.3863	2.9200	1.6203

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.483		N1	C2	H7	107.524
N1	C2	H8	107.524		C2	N1	H9	109.640
C2	N1	H10	109.640		C2	C3	H4	111.402
C2	C3	H5	110.813		C2	C3	H6	110.813
C3	C2	H7	109.794		C3	C2	H8	109.794
H4	C3	H5	107.912		H4	C3	H6	107.912
H5	C3	H6	107.846		H7	C2	H8	106.303
H9	N1	H10	106.057

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-134.662022
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/6-31G*

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

A	B	C
1.06806	0.29380	0.26220

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability