All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-135.086550
Energy at 298.15K	-135.094655
HF Energy	-135.086550
Nuclear repulsion energy	81.816659

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/6-31G*

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'	3314	3287	7.40
2	A'	3015	2990	56.51
3	A'	2961	2937	38.30
4	A'	2951	2927	27.24
5	A'	1659	1646	15.17
6	A'	1497	1485	0.99
7	A'	1476	1464	0.01
8	A'	1397	1385	2.16
9	A'	1361	1350	21.06
10	A'	1135	1126	11.63
11	A'	1019	1011	17.55
12	A'	902	895	128.41
13	A'	839	833	46.80
14	A'	389	386	5.63
15	A"	3395	3368	5.31
16	A"	3021	2997	73.08
17	A"	2988	2964	6.14
18	A"	1489	1477	5.52
19	A"	1374	1363	0.01
20	A"	1254	1243	0.08
21	A"	995	987	1.39
22	A"	767	761	1.14
23	A"	304	301	44.52
24	A"	256	254	7.31

Unscaled Zero Point Vibrational Energy (zpe) 19878.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 19717.2 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/6-31G*

A	B	C
1.05083	0.28430	0.25429

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.327	-0.086	0.000
C2	0.000	0.574	0.000
C3	1.230	-0.355	0.000
H4	2.180	0.213	0.000
H5	1.237	-1.009	0.891
H6	1.237	-1.009	-0.891
H7	0.035	1.240	-0.882
H8	0.035	1.240	0.882
H9	-1.410	-0.692	0.822
H10	-1.410	-0.692	-0.822

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4819	2.5710	3.5193	2.8668	2.8668	2.0956	2.0956	1.0248	1.0248
C2	1.4819		1.5418	2.2097	2.1980	2.1980	1.1057	1.1057	2.0660	2.0660
C3	2.5710	1.5418		1.1067	1.1051	1.1051	2.1799	2.1799	2.7860	2.7860
H4	3.5193	2.2097	1.1067		1.7821	1.7821	2.5365	2.5365	3.7928	3.7928
H5	2.8668	2.1980	1.1051	1.7821		1.7815	3.1061	2.5507	2.6672	3.1693
H6	2.8668	2.1980	1.1051	1.7821	1.7815		2.5507	3.1061	3.1693	2.6672
H7	2.0956	1.1057	2.1799	2.5365	3.1061	2.5507		1.7633	2.9542	2.4139
H8	2.0956	1.1057	2.1799	2.5365	2.5507	3.1061	1.7633		2.4139	2.9542
H9	1.0248	2.0660	2.7860	3.7928	2.6672	3.1693	2.9542	2.4139		1.6447
H10	1.0248	2.0660	2.7860	3.7928	3.1693	2.6672	2.4139	2.9542	1.6447

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.465		N1	C2	H7	107.274
N1	C2	H8	107.274		C2	N1	H9	109.664
C2	N1	H10	109.664		C2	C3	H4	112.043
C2	C3	H5	111.207		C2	C3	H6	111.207
C3	C2	H7	109.751		C3	C2	H8	109.751
H4	C3	H5	107.363		H4	C3	H6	107.363
H5	C3	H6	107.424		H7	C2	H8	105.768
H9	N1	H10	106.727

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.650
2	C	-0.115
3	C	-0.405
4	H	0.126
5	H	0.124
6	H	0.124
7	H	0.127
8	H	0.127
9	H	0.271
10	H	0.271

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

	x	y	z	Total
	0.950	-1.041	0.000	1.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.968 2.572 0.000 y 2.572 -20.142 0.000 z 0.000 0.000 -19.187

Traceless   x y z x -4.304 2.572 0.000 y 2.572 1.436 0.000 z 0.000 0.000 2.868

Polar 3z2-r2 5.736 x2-y2 -3.827 xy 2.572 xz 0.000 yz 0.000

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

	x	y	z
x	4.932	0.279	0.000
y	0.279	4.379	0.000
z	0.000	0.000	4.439

<r²> (average value of r²) Ų

<r2>	59.674
(<r2>)1/2	7.725

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-135.085598
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/6-31G*

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

A	B	C
1.05083	0.28430	0.25429

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability