All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-134.289785
Energy at 298.15K	-134.298125
Nuclear repulsion energy	83.197501

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 HF/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'	3713	3374	0.09
2	A'	3212	2918	78.75
3	A'	3173	2883	35.09
4	A'	3146	2858	34.62
5	A'	1800	1635	28.30
6	A'	1627	1478	1.38
7	A'	1605	1458	0.46
8	A'	1536	1395	14.17
9	A'	1499	1362	13.44
10	A'	1235	1122	12.66
11	A'	1147	1042	45.27
12	A'	959	872	84.07
13	A'	931	846	97.42
14	A'	430	391	6.59
15	A"	3789	3442	0.10
16	A"	3220	2925	109.76
17	A"	3190	2898	0.14
18	A"	1608	1461	6.49
19	A"	1503	1365	0.08
20	A"	1374	1248	0.07
21	A"	1080	981	1.02
22	A"	835	758	0.25
23	A"	317	288	35.40
24	A"	266	242	16.60

Unscaled Zero Point Vibrational Energy (zpe) 21596.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 19620.5 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 HF/6-311G**

A	B	C
1.07815	0.29436	0.26283

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.299	-0.082	0.000
C2	0.000	0.574	0.000
C3	1.209	-0.362	0.000
H4	2.140	0.200	0.000
H5	1.204	-1.002	0.879
H6	1.204	-1.002	-0.879
H7	0.043	1.224	-0.869
H8	0.043	1.224	0.869
H9	-1.398	-0.670	0.804
H10	-1.398	-0.670	-0.804

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4548	2.5227	3.4499	2.8076	2.8076	2.0645	2.0645	1.0009	1.0009
C2	1.4548		1.5282	2.1722	2.1693	2.1693	1.0862	1.0862	2.0366	2.0366
C3	2.5227	1.5282		1.0873	1.0876	1.0876	2.1509	2.1509	2.7455	2.7455
H4	3.4499	2.1722	1.0873		1.7585	1.7585	2.4897	2.4897	3.7310	3.7310
H5	2.8076	2.1693	1.0876	1.7585		1.7578	3.0591	2.5106	2.6247	3.1172
H6	2.8076	2.1693	1.0876	1.7585	1.7578		2.5106	3.0591	3.1172	2.6247
H7	2.0645	1.0862	2.1509	2.4897	3.0591	2.5106		1.7379	2.9092	2.3808
H8	2.0645	1.0862	2.1509	2.4897	2.5106	3.0591	1.7379		2.3808	2.9092
H9	1.0009	2.0366	2.7455	3.7310	2.6247	3.1172	2.9092	2.3808		1.6086
H10	1.0009	2.0366	2.7455	3.7310	3.1172	2.6247	2.3808	2.9092	1.6086

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.471		N1	C2	H7	107.795
N1	C2	H8	107.795		C2	N1	H9	110.700
C2	N1	H10	110.700		C2	C3	H4	111.189
C2	C3	H5	110.932		C2	C3	H6	110.932
C3	C2	H7	109.556		C3	C2	H8	109.556
H4	C3	H5	107.910		H4	C3	H6	107.910
H5	C3	H6	107.824		H7	C2	H8	106.259
H9	N1	H10	106.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.494
2	C	-0.036
3	C	-0.245
4	H	0.085
5	H	0.076
6	H	0.076
7	H	0.090
8	H	0.090
9	H	0.178
10	H	0.178

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

	x	y	z	Total
	0.946	-0.966	0.000	1.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.048 2.704 0.000 y 2.704 -20.378 0.000 z 0.000 0.000 -19.119

Traceless   x y z x -4.300 2.704 0.000 y 2.704 1.206 0.000 z 0.000 0.000 3.094

Polar 3z2-r2 6.188 x2-y2 -3.670 xy 2.704 xz 0.000 yz 0.000

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

	x	y	z
x	4.776	0.151	0.000
y	0.151	4.427	0.000
z	0.000	0.000	4.414

<r²> (average value of r²) Ų

<r2>	58.287
(<r2>)1/2	7.635

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-134.289815
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 HF/6-311G**

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

A	B	C
1.07815	0.29436	0.26283

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability