All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-134.708779
Energy at 298.15K	-134.717053
Nuclear repulsion energy	83.022730

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 CID/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'	3621	3364	1.31
2	A'	3184	2958	50.22
3	A'	3133	2911	34.60
4	A'	3106	2885	25.38
5	A'	1786	1659	34.02
6	A'	1574	1463	4.24
7	A'	1555	1445	0.22
8	A'	1481	1376	14.90
9	A'	1446	1344	11.88
10	A'	1211	1126	12.51
11	A'	1130	1050	40.45
12	A'	953	886	159.14
13	A'	922	856	32.83
14	A'	417	387	7.40
15	A"	3702	3439	0.10
16	A"	3190	2964	76.23
17	A"	3163	2939	0.41
18	A"	1562	1451	9.70
19	A"	1459	1356	0.02
20	A"	1332	1237	0.06
21	A"	1052	978	1.15
22	A"	802	745	0.57
23	A"	315	293	41.33
24	A"	260	241	16.43

Unscaled Zero Point Vibrational Energy (zpe) 21177.8 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 19676.3 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 CID/6-311G*

A	B	C
1.07280	0.29373	0.26232

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

Geometric Data calculated at CID/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	1.209	-0.359	0.000
H4	2.145	0.202	0.000
H5	1.204	-1.002	0.882
H6	1.204	-1.002	-0.882
H7	0.039	1.228	-0.872
H8	0.039	1.228	0.872
H9	-1.387	-0.678	0.809
H10	-1.387	-0.678	-0.809

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4587	2.5262	3.4591	2.8106	2.8106	2.0685	2.0685	1.0078	1.0078
C2	1.4587		1.5273	2.1775	2.1703	2.1703	1.0908	1.0908	2.0361	2.0361
C3	2.5262	1.5273		1.0910	1.0912	1.0912	2.1558	2.1558	2.7378	2.7378
H4	3.4591	2.1775	1.0910		1.7640	1.7640	2.5002	2.5002	3.7288	3.7288
H5	2.8106	2.1703	1.0912	1.7640		1.7632	3.0666	2.5155	2.6117	3.1105
H6	2.8106	2.1703	1.0912	1.7640	1.7632		2.5155	3.0666	3.1105	2.6117
H7	2.0685	1.0908	2.1558	2.5002	3.0666	2.5155		1.7449	2.9142	2.3807
H8	2.0685	1.0908	2.1558	2.5002	2.5155	3.0666	1.7449		2.3807	2.9142
H9	1.0078	2.0361	2.7378	3.7288	2.6117	3.1105	2.9142	2.3807		1.6189
H10	1.0078	2.0361	2.7378	3.7288	3.1105	2.6117	2.3807	2.9142	1.6189

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.547		N1	C2	H7	107.581
N1	C2	H8	107.581		C2	N1	H9	109.932
C2	N1	H10	109.932		C2	C3	H4	111.447
C2	C3	H5	110.859		C2	C3	H6	110.859
C3	C2	H7	109.737		C3	C2	H8	109.737
H4	C3	H5	107.870		H4	C3	H6	107.870
H5	C3	H6	107.784		H7	C2	H8	106.227
H9	N1	H10	106.872

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-134.708679
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 CID/6-311G*

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

A	B	C
1.07280	0.29373	0.26232

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

Geometric Data calculated at CID/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability