All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-135.044876
Energy at 298.15K	-135.053055
HF Energy	-134.870581
Nuclear repulsion energy	82.792875

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 B2PLYP/6-31G(2df,p)

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'	3511	3353	0.39
2	A'	3135	2994	38.10
3	A'	3072	2933	33.57
4	A'	3056	2918	19.22
5	A'	1679	1604	18.52
6	A'	1525	1456	1.15
7	A'	1505	1438	0.01
8	A'	1423	1359	5.80
9	A'	1393	1331	14.87
10	A'	1170	1117	10.06
11	A'	1081	1032	24.85
12	A'	917	876	82.77
13	A'	878	839	78.65
14	A'	402	384	5.36
15	A"	3593	3431	0.01
16	A"	3138	2997	52.51
17	A"	3106	2967	4.96
18	A"	1514	1446	5.76
19	A"	1406	1343	0.02
20	A"	1285	1227	0.04
21	A"	1016	970	1.19
22	A"	782	747	0.99
23	A"	298	284	33.30
24	A"	256	244	12.61

Unscaled Zero Point Vibrational Energy (zpe) 20569.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19643.9 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 B2PLYP/6-31G(2df,p)

A	B	C
1.06604	0.29254	0.26104

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.309	-0.088	0.000
C2	0.000	0.573	0.000
C3	1.212	-0.353	0.000
H4	2.153	0.208	0.000
H5	1.212	-1.000	0.882
H6	1.212	-1.000	-0.882
H7	0.036	1.231	-0.874
H8	0.036	1.231	0.874
H9	-1.382	-0.688	0.812
H10	-1.382	-0.688	-0.812

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4660	2.5350	3.4740	2.8223	2.8223	2.0758	2.0758	1.0125	1.0125
C2	1.4660		1.5260	2.1837	2.1731	2.1731	1.0939	1.0939	2.0396	2.0396
C3	2.5350	1.5260		1.0950	1.0937	1.0937	2.1578	2.1578	2.7390	2.7390
H4	3.4740	2.1837	1.0950		1.7664	1.7664	2.5082	2.5082	3.7357	3.7357
H5	2.8223	2.1731	1.0937	1.7664		1.7648	3.0727	2.5214	2.6139	3.1142
H6	2.8223	2.1731	1.0937	1.7664	1.7648		2.5214	3.0727	3.1142	2.6139
H7	2.0758	1.0939	2.1578	2.5082	3.0727	2.5214		1.7474	2.9211	2.3865
H8	2.0758	1.0939	2.1578	2.5082	2.5214	3.0727	1.7474		2.3865	2.9211
H9	1.0125	2.0396	2.7390	3.7357	2.6139	3.1142	2.9211	2.3865		1.6239
H10	1.0125	2.0396	2.7390	3.7357	3.1142	2.6139	2.3865	2.9211	1.6239

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.816		N1	C2	H7	107.471
N1	C2	H8	107.471		C2	N1	H9	109.387
C2	N1	H10	109.387		C2	C3	H4	111.797
C2	C3	H5	111.022		C2	C3	H6	111.022
C3	C2	H7	109.798		C3	C2	H8	109.798
H4	C3	H5	107.621		H4	C3	H6	107.621
H5	C3	H6	107.564		H7	C2	H8	106.010
H9	N1	H10	106.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.532
2	C	-0.125
3	C	-0.394
4	H	0.121
5	H	0.117
6	H	0.117
7	H	0.115
8	H	0.115
9	H	0.232
10	H	0.232

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

	x	y	z	Total
	0.887	-0.943	0.000	1.295
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.666 2.427 0.000 y 2.427 -20.075 0.000 z 0.000 0.000 -19.010

Traceless   x y z x -4.124 2.427 0.000 y 2.427 1.263 0.000 z 0.000 0.000 2.860

Polar 3z2-r2 5.721 x2-y2 -3.591 xy 2.427 xz 0.000 yz 0.000

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

	x	y	z
x	4.852	0.203	0.000
y	0.203	4.412	0.000
z	0.000	0.000	4.392

<r²> (average value of r²) Ų

<r2>	58.407
(<r2>)1/2	7.642

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-135.044338
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 B2PLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G(2df,p)

A	B	C
1.06604	0.29254	0.26104

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability