All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-25.421343
Energy at 298.15K	-25.429446
Nuclear repulsion energy	49.631530

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 B3LYP/CEP-121G*

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'	3444	3339	5.55
2	A'	3065	2972	75.81
3	A'	3019	2926	39.92
4	A'	2997	2905	35.61
5	A'	1699	1647	28.12
6	A'	1513	1467	2.72
7	A'	1493	1447	0.03
8	A'	1415	1372	8.88
9	A'	1378	1336	20.32
10	A'	1140	1105	10.60
11	A'	1047	1015	36.08
12	A'	898	871	136.64
13	A'	857	831	52.83
14	A'	391	379	7.38
15	A"	3525	3417	3.46
16	A"	3075	2981	99.96
17	A"	3045	2952	1.16
18	A"	1505	1459	7.96
19	A"	1391	1349	0.01
20	A"	1266	1227	0.24
21	A"	1002	971	1.02
22	A"	770	747	0.48
23	A"	287	278	37.78
24	A"	244	237	18.53

Unscaled Zero Point Vibrational Energy (zpe) 20233.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 19614.3 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 B3LYP/CEP-121G*

A	B	C
1.05227	0.28578	0.25529

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.334	-0.048	0.000
C2	0.000	0.594	0.000
C3	1.210	-0.368	0.000
H4	2.162	0.184	0.000
H5	1.198	-1.016	0.888
H6	1.198	-1.016	-0.888
H7	0.052	1.252	-0.879
H8	0.052	1.252	0.879
H9	-1.417	-0.658	0.816
H10	-1.417	-0.658	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4804	2.5645	3.5036	2.8529	2.8529	2.0935	2.0935	1.0217	1.0217
C2	1.4804		1.5459	2.2005	2.1948	2.1948	1.0992	1.0992	2.0590	2.0590
C3	2.5645	1.5459		1.0998	1.0996	1.0996	2.1770	2.1770	2.7666	2.7666
H4	3.5036	2.2005	1.0998		1.7768	1.7768	2.5233	2.5233	3.7661	3.7661
H5	2.8529	2.1948	1.0996	1.7768		1.7759	3.0955	2.5419	2.6411	3.1422
H6	2.8529	2.1948	1.0996	1.7768	1.7759		2.5419	3.0955	3.1422	2.6411
H7	2.0935	1.0992	2.1770	2.5233	3.0955	2.5419		1.7573	2.9454	2.4099
H8	2.0935	1.0992	2.1770	2.5233	2.5419	3.0955	1.7573		2.4099	2.9454
H9	1.0217	2.0590	2.7666	3.7661	2.6411	3.1422	2.9454	2.4099		1.6319
H10	1.0217	2.0590	2.7666	3.7661	3.1422	2.6411	2.4099	2.9454	1.6319

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.839		N1	C2	H7	107.578
N1	C2	H8	107.578		C2	N1	H9	109.384
C2	N1	H10	109.384		C2	C3	H4	111.436
C2	C3	H5	110.995		C2	C3	H6	110.995
C3	C2	H7	109.621		C3	C2	H8	109.621
H4	C3	H5	107.772		H4	C3	H6	107.772
H5	C3	H6	107.705		H7	C2	H8	106.147
H9	N1	H10	105.994

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.624
2	C	-0.215
3	C	-0.509
4	H	0.157
5	H	0.146
6	H	0.146
7	H	0.158
8	H	0.158
9	H	0.291
10	H	0.291

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.973	-1.046	0.000	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	5.544	-0.033	-0.038
y	-0.033	4.971	-0.085
z	-0.038	-0.085	4.580

<r²> (average value of r²) Ų

<r2>	52.235
(<r2>)1/2	7.227

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-25.421092
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 B3LYP/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*

A	B	C
1.05227	0.28578	0.25529

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability