All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-134.429921
Energy at 298.15K	-134.438038
Nuclear repulsion energy	81.968580

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/3-21G*

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'	3384	3255	3.99
2	A'	3104	2986	44.73
3	A'	3055	2939	29.15
4	A'	3037	2922	20.66
5	A'	1724	1658	16.34
6	A'	1566	1506	3.08
7	A'	1545	1487	0.89
8	A'	1454	1398	4.85
9	A'	1402	1348	7.58
10	A'	1157	1113	11.58
11	A'	1027	988	5.60
12	A'	885	852	25.16
13	A'	720	693	238.49
14	A'	393	378	7.89
15	A"	3479	3347	2.41
16	A"	3113	2995	59.65
17	A"	3082	2965	0.67
18	A"	1565	1506	8.33
19	A"	1411	1357	0.16
20	A"	1302	1253	0.00
21	A"	1028	989	1.72
22	A"	793	762	2.14
23	A"	309	297	52.88
24	A"	256	247	9.85

Unscaled Zero Point Vibrational Energy (zpe) 20395.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19620.3 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/3-21G*

A	B	C
1.04541	0.28579	0.25548

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.314	-0.101	0.000
C2	0.000	0.585	0.000
C3	1.231	-0.354	0.000
H4	2.167	0.218	0.000
H5	1.220	-0.997	0.889
H6	1.220	-0.997	-0.889
H7	0.035	1.235	-0.881
H8	0.035	1.235	0.881
H9	-1.431	-0.685	0.835
H10	-1.431	-0.685	-0.835

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4828	2.5582	3.4961	2.8307	2.8307	2.0936	2.0936	1.0253	1.0253
C2	1.4828		1.5482	2.1979	2.1859	2.1859	1.0957	1.0957	2.0874	2.0874
C3	2.5582	1.5482		1.0966	1.0967	1.0967	2.1755	2.1755	2.8097	2.8097
H4	3.4961	2.1979	1.0966		1.7781	1.7781	2.5214	2.5214	3.8024	3.8024
H5	2.8307	2.1859	1.0967	1.7781		1.7774	3.0849	2.5266	2.6696	3.1773
H6	2.8307	2.1859	1.0967	1.7781	1.7774		2.5266	3.0849	3.1773	2.6696
H7	2.0936	1.0957	2.1755	2.5214	3.0849	2.5266		1.7625	2.9632	2.4160
H8	2.0936	1.0957	2.1755	2.5214	2.5266	3.0849	1.7625		2.4160	2.9632
H9	1.0253	2.0874	2.8097	3.8024	2.6696	3.1773	2.9632	2.4160		1.6702
H10	1.0253	2.0874	2.8097	3.8024	3.1773	2.6696	2.4160	2.9632	1.6702

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.111		N1	C2	H7	107.628
N1	C2	H8	107.628		C2	N1	H9	111.355
C2	N1	H10	111.355		C2	C3	H4	111.258
C2	C3	H5	110.298		C2	C3	H6	110.298
C3	C2	H7	109.543		C3	C2	H8	109.543
H4	C3	H5	108.322		H4	C3	H6	108.322
H5	C3	H6	108.255		H7	C2	H8	107.073
H9	N1	H10	109.066

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.646
2	C	-0.240
3	C	-0.568
4	H	0.182
5	H	0.180
6	H	0.180
7	H	0.199
8	H	0.199
9	H	0.257
10	H	0.257

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

	x	y	z	Total
	0.907	-1.082	0.000	1.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.621	-0.083	-0.090
y	-0.083	4.049	-0.225
z	-0.090	-0.225	3.615

<r²> (average value of r²) Ų

<r2>	59.407
(<r2>)1/2	7.708

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-134.428710
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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*

A	B	C
1.04541	0.28579	0.25548

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability