All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-135.236585
Energy at 298.15K	-135.244707
HF Energy	-135.236585
Nuclear repulsion energy	82.754808

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/Def2TZVPP

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'	3484	3354	1.15
2	A'	3079	2964	48.90
3	A'	3028	2915	33.48
4	A'	3016	2903	23.72
5	A'	1661	1599	20.57
6	A'	1506	1450	2.38
7	A'	1488	1432	0.23
8	A'	1410	1357	6.74
9	A'	1385	1333	12.86
10	A'	1145	1102	9.26
11	A'	1057	1018	26.80
12	A'	892	858	33.45
13	A'	841	809	143.57
14	A'	403	387	6.32
15	A"	3560	3427	0.15
16	A"	3086	2970	60.56
17	A"	3052	2938	4.77
18	A"	1494	1438	7.33
19	A"	1389	1337	0.06
20	A"	1272	1224	0.05
21	A"	1008	970	0.76
22	A"	781	752	1.05
23	A"	280	270	28.54
24	A"	249	240	16.04

Unscaled Zero Point Vibrational Energy (zpe) 20280.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19522.3 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/Def2TZVPP

A	B	C
1.07283	0.29087	0.26016

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.309	-0.096	0.000
C2	0.000	0.571	0.000
C3	1.218	-0.346	0.000
H4	2.152	0.222	0.000
H5	1.225	-0.992	0.882
H6	1.225	-0.992	-0.882
H7	0.032	1.229	-0.872
H8	0.032	1.229	0.872
H9	-1.406	-0.687	0.816
H10	-1.406	-0.687	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4687	2.5385	3.4754	2.8280	2.8280	2.0768	2.0768	1.0120	1.0120
C2	1.4687		1.5244	2.1803	2.1724	2.1724	1.0928	1.0928	2.0555	2.0555
C3	2.5385	1.5244		1.0941	1.0927	1.0927	2.1554	2.1554	2.7688	2.7688
H4	3.4754	2.1803	1.0941		1.7640	1.7640	2.5034	2.5034	3.7624	3.7624
H5	2.8280	2.1724	1.0927	1.7640		1.7632	3.0705	2.5206	2.6495	3.1459
H6	2.8280	2.1724	1.0927	1.7640	1.7632		2.5206	3.0705	3.1459	2.6495
H7	2.0768	1.0928	2.1554	2.5034	3.0705	2.5206		1.7437	2.9305	2.3965
H8	2.0768	1.0928	2.1554	2.5034	2.5206	3.0705	1.7437		2.3965	2.9305
H9	1.0120	2.0555	2.7688	3.7624	2.6495	3.1459	2.9305	2.3965		1.6314
H10	1.0120	2.0555	2.7688	3.7624	3.1459	2.6495	2.3965	2.9305	1.6314

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.009		N1	C2	H7	107.444
N1	C2	H8	107.444		C2	N1	H9	110.561
C2	N1	H10	110.561		C2	C3	H4	111.697
C2	C3	H5	111.144		C2	C3	H6	111.144
C3	C2	H7	109.792		C3	C2	H8	109.792
H4	C3	H5	107.543		H4	C3	H6	107.543
H5	C3	H6	107.568		H7	C2	H8	105.853
H9	N1	H10	107.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.329
2	C	-0.008
3	C	-0.232
4	H	0.068
5	H	0.066
6	H	0.066
7	H	0.069
8	H	0.069
9	H	0.116
10	H	0.116

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

	x	y	z	Total
	0.887	-0.893	0.000	1.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.174 2.568 0.000 y 2.568 -20.700 0.000 z 0.000 0.000 -19.367

Traceless   x y z x -4.141 2.568 0.000 y 2.568 1.071 0.000 z 0.000 0.000 3.070

Polar 3z2-r2 6.140 x2-y2 -3.475 xy 2.568 xz 0.000 yz 0.000

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

	x	y	z
x	5.862	0.072	0.000
y	0.072	5.209	0.000
z	0.000	0.000	4.997

<r²> (average value of r²) Ų

<r2>	58.913
(<r2>)1/2	7.675

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-135.236475
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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
1.07283	0.29087	0.26016

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability