All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-133.490019
Energy at 298.15K	-133.498017
Nuclear repulsion energy	80.926176

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/STO-3G

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'	3474	3100	2.70
2	A'	3462	3089	17.32
3	A'	3331	2973	4.99
4	A'	3303	2947	1.71
5	A'	1866	1665	4.48
6	A'	1691	1509	1.39
7	A'	1652	1474	0.13
8	A'	1571	1402	1.19
9	A'	1483	1324	13.16
10	A'	1267	1131	11.71
11	A'	1119	998	2.80
12	A'	1033	922	64.67
13	A'	924	825	14.64
14	A'	399	356	5.54
15	A"	3646	3254	18.96
16	A"	3475	3101	3.55
17	A"	3437	3067	0.80
18	A"	1686	1504	4.90
19	A"	1512	1350	0.62
20	A"	1381	1233	0.01
21	A"	1090	973	3.85
22	A"	836	746	2.36
23	A"	317	283	50.03
24	A"	224	200	2.59

Unscaled Zero Point Vibrational Energy (zpe) 22090.0 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 19713.1 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/STO-3G

A	B	C
1.01451	0.28010	0.24925

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.357	-0.088	0.000
C2	0.000	0.597	0.000
C3	1.236	-0.360	0.000
H4	2.171	0.221	0.000
H5	1.230	-1.004	0.893
H6	1.230	-1.004	-0.893
H7	0.041	1.249	-0.893
H8	0.041	1.249	0.893
H9	-1.316	-0.759	0.824
H10	-1.316	-0.759	-0.824

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.5203	2.6072	3.5418	2.8854	2.8854	2.1305	2.1305	1.0633	1.0633
C2	1.5203		1.5634	2.2037	2.2077	2.2077	1.1063	1.1063	2.0617	2.0617
C3	2.6072	1.5634		1.1010	1.1014	1.1014	2.1942	2.1942	2.7114	2.7114
H4	3.5418	2.2037	1.1010		1.7851	1.7851	2.5285	2.5285	3.7150	3.7150
H5	2.8854	2.2077	1.1014	1.7851		1.7866	3.1112	2.5473	2.5581	3.0802
H6	2.8854	2.2077	1.1014	1.7851	1.7866		2.5473	3.1112	3.0802	2.5581
H7	2.1305	1.1063	2.1942	2.5285	3.1112	2.5473		1.7863	2.9700	2.4244
H8	2.1305	1.1063	2.1942	2.5285	2.5473	3.1112	1.7863		2.4244	2.9700
H9	1.0633	2.0617	2.7114	3.7150	2.5581	3.0802	2.9700	2.4244		1.6478
H10	1.0633	2.0617	2.7114	3.7150	3.0802	2.5581	2.4244	2.9700	1.6478

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.443		N1	C2	H7	107.366
N1	C2	H8	107.366		C2	N1	H9	104.489
C2	N1	H10	104.489		C2	C3	H4	110.395
C2	C3	H5	110.687		C2	C3	H6	110.687
C3	C2	H7	109.357		C3	C2	H8	109.357
H4	C3	H5	108.293		H4	C3	H6	108.293
H5	C3	H6	108.404		H7	C2	H8	107.671
H9	N1	H10	101.587

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.362
2	C	-0.068
3	C	-0.228
4	H	0.077
5	H	0.070
6	H	0.070
7	H	0.076
8	H	0.076
9	H	0.145
10	H	0.145

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

	x	y	z	Total
	1.314	-1.080	0.000	1.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.805 2.086 0.000 y 2.086 -18.426 0.000 z 0.000 0.000 -18.137

Traceless   x y z x -4.524 2.086 0.000 y 2.086 2.045 0.000 z 0.000 0.000 2.479

Polar 3z2-r2 4.958 x2-y2 -4.379 xy 2.086 xz 0.000 yz 0.000

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

	x	y	z
x	2.349	0.314	0.000
y	0.314	2.247	0.000
z	0.000	0.000	2.389

<r²> (average value of r²) Ų

<r2>	59.480
(<r2>)1/2	7.712

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-133.488529
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/STO-3G

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

A	B	C
1.01451	0.28010	0.24925

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability