All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-135.136489
Energy at 298.15K	-135.144573
Nuclear repulsion energy	81.911401

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 BLYP/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'	3356	3343	5.11
2	A'	2995	2983	61.12
3	A'	2947	2935	36.22
4	A'	2936	2924	30.60
5	A'	1625	1618	19.20
6	A'	1470	1464	2.32
7	A'	1451	1445	0.15
8	A'	1370	1365	4.96
9	A'	1343	1337	14.72
10	A'	1114	1109	9.39
11	A'	1005	1001	19.51
12	A'	875	871	101.52
13	A'	820	817	86.26
14	A'	389	387	6.03
15	A"	3428	3415	2.18
16	A"	3004	2992	73.72
17	A"	2969	2957	6.53
18	A"	1460	1454	8.03
19	A"	1357	1352	0.01
20	A"	1239	1234	0.17
21	A"	986	983	0.84
22	A"	764	761	0.86
23	A"	296	294	35.77
24	A"	246	245	8.88

Unscaled Zero Point Vibrational Energy (zpe) 19720.1 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 19643.2 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 BLYP/6-311G**

A	B	C
1.05419	0.28441	0.25442

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.326	-0.082	0.000
C2	0.000	0.577	0.000
C3	1.229	-0.360	0.000
H4	2.173	0.209	0.000
H5	1.228	-1.010	0.889
H6	1.228	-1.010	-0.889
H7	0.040	1.239	-0.880
H8	0.040	1.239	0.880
H9	-1.402	-0.697	0.817
H10	-1.402	-0.697	-0.817

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4810	2.5705	3.5113	2.8595	2.8595	2.0942	2.0942	1.0253	1.0253
C2	1.4810		1.5462	2.2043	2.1955	2.1955	1.1017	1.1017	2.0631	2.0631
C3	2.5705	1.5462		1.1021	1.1016	1.1016	2.1784	2.1784	2.7756	2.7756
H4	3.5113	2.2043	1.1021		1.7804	1.7804	2.5269	2.5269	3.7774	3.7774
H5	2.8595	2.1955	1.1016	1.7804		1.7789	3.0985	2.5433	2.6497	3.1508
H6	2.8595	2.1955	1.1016	1.7804	1.7789		2.5433	3.0985	3.1508	2.6497
H7	2.0942	1.1017	2.1784	2.5269	3.0985	2.5433		1.7607	2.9507	2.4144
H8	2.0942	1.1017	2.1784	2.5269	2.5433	3.0985	1.7607		2.4144	2.9507
H9	1.0253	2.0631	2.7756	3.7774	2.6497	3.1508	2.9507	2.4144		1.6340
H10	1.0253	2.0631	2.7756	3.7774	3.1508	2.6497	2.4144	2.9507	1.6340

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.220		N1	C2	H7	107.453
N1	C2	H8	107.453		C2	N1	H9	109.467
C2	N1	H10	109.467		C2	C3	H4	111.577
C2	C3	H5	110.914		C2	C3	H6	110.914
C3	C2	H7	109.567		C3	C2	H8	109.567
H4	C3	H5	107.789		H4	C3	H6	107.789
H5	C3	H6	107.692		H7	C2	H8	106.091
H9	N1	H10	105.657

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.422
2	C	-0.131
3	C	-0.291
4	H	0.094
5	H	0.089
6	H	0.089
7	H	0.109
8	H	0.109
9	H	0.176
10	H	0.176

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

	x	y	z	Total
	0.826	-0.913	0.000	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.261 2.588 0.000 y 2.588 -20.723 0.000 z 0.000 0.000 -19.581

Traceless   x y z x -4.109 2.588 0.000 y 2.588 1.198 0.000 z 0.000 0.000 2.910

Polar 3z2-r2 5.821 x2-y2 -3.538 xy 2.588 xz 0.000 yz 0.000

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

	x	y	z
x	5.634	0.142	0.000
y	0.142	4.954	0.000
z	0.000	0.000	4.847

<r²> (average value of r²) Ų

<r2>	59.911
(<r2>)1/2	7.740

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-135.135669
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 BLYP/6-311G**

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

A	B	C
1.05419	0.28441	0.25442

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

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

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability