All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-134.977745
Energy at 298.15K	-134.985865
HF Energy	-134.977745
Nuclear repulsion energy	82.181063

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 PBEPBEultrafine/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'	3356	3300	4.79
2	A'	3044	2994	44.64
3	A'	2977	2928	38.81
4	A'	2967	2918	23.24
5	A'	1655	1628	18.07
6	A'	1485	1461	2.21
7	A'	1465	1440	0.05
8	A'	1383	1360	6.13
9	A'	1349	1327	16.46
10	A'	1143	1125	9.43
11	A'	1049	1031	23.47
12	A'	898	883	123.63
13	A'	859	844	55.93
14	A'	388	382	6.00
15	A"	3444	3387	2.20
16	A"	3048	2998	57.27
17	A"	3012	2962	7.88
18	A"	1478	1453	7.60
19	A"	1370	1348	0.01
20	A"	1248	1227	0.05
21	A"	991	974	1.60
22	A"	761	748	1.87
23	A"	309	304	49.06
24	A"	260	255	5.62

Unscaled Zero Point Vibrational Energy (zpe) 19968.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 19638.9 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 PBEPBEultrafine/6-31G*

A	B	C
1.05660	0.28800	0.25754

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.320	-0.075	0.000
C2	0.000	0.574	0.000
C3	1.218	-0.362	0.000
H4	2.168	0.203	0.000
H5	1.216	-1.015	0.892
H6	1.216	-1.015	-0.892
H7	0.042	1.239	-0.883
H8	0.042	1.239	0.883
H9	-1.379	-0.699	0.815
H10	-1.379	-0.699	-0.815

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4707	2.5539	3.4989	2.8476	2.8476	2.0881	2.0881	1.0286	1.0286
C2	1.4707		1.5364	2.1998	2.1908	2.1908	1.1059	1.1059	2.0463	2.0463
C3	2.5539	1.5364		1.1054	1.1055	1.1055	2.1738	2.1738	2.7426	2.7426
H4	3.4989	2.1998	1.1054		1.7847	1.7847	2.5245	2.5245	3.7495	3.7495
H5	2.8476	2.1908	1.1055	1.7847		1.7846	3.0997	2.5410	2.6150	3.1223
H6	2.8476	2.1908	1.1055	1.7847	1.7846		2.5410	3.0997	3.1223	2.6150
H7	2.0881	1.1059	2.1738	2.5245	3.0997	2.5410		1.7660	2.9427	2.4040
H8	2.0881	1.1059	2.1738	2.5245	2.5410	3.0997	1.7660		2.4040	2.9427
H9	1.0286	2.0463	2.7426	3.7495	2.6150	3.1223	2.9427	2.4040		1.6309
H10	1.0286	2.0463	2.7426	3.7495	3.1223	2.6150	2.4040	2.9427	1.6309

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.254		N1	C2	H7	107.422
N1	C2	H8	107.422		C2	N1	H9	108.624
C2	N1	H10	108.624		C2	C3	H4	111.713
C2	C3	H5	110.997		C2	C3	H6	110.997
C3	C2	H7	109.637		C3	C2	H8	109.637
H4	C3	H5	107.656		H4	C3	H6	107.656
H5	C3	H6	107.639		H7	C2	H8	105.957
H9	N1	H10	104.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.680
2	C	-0.187
3	C	-0.487
4	H	0.155
5	H	0.151
6	H	0.151
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
	0.963	-1.071	0.000	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.893 2.624 0.008 y 2.624 -20.034 -0.003 z 0.008 -0.003 -19.039

Traceless   x y z x -4.356 2.624 0.008 y 2.624 1.431 -0.003 z 0.008 -0.003 2.925

Polar 3z2-r2 5.850 x2-y2 -3.858 xy 2.624 xz 0.008 yz -0.003

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

	x	y	z
x	4.924	0.261	0.001
y	0.261	4.379	-0.000
z	0.001	-0.000	4.422

<r²> (average value of r²) Ų

<r2>	59.099
(<r2>)1/2	7.688

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-134.976778
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 PBEPBEultrafine/6-31G*

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

A	B	C
1.05660	0.28800	0.25754

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability