All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-135.228549
Energy at 298.15K	-135.236689
HF Energy	-135.228549
Nuclear repulsion energy	82.662931

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/TZVP

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'	3483	3362	0.79
2	A'	3080	2974	52.05
3	A'	3031	2927	33.49
4	A'	3016	2912	24.24
5	A'	1667	1610	26.34
6	A'	1507	1455	3.17
7	A'	1488	1437	0.25
8	A'	1414	1365	8.10
9	A'	1389	1341	14.09
10	A'	1143	1104	10.17
11	A'	1055	1019	27.35
12	A'	889	858	27.51
13	A'	831	803	169.86
14	A'	403	389	7.53
15	A"	3562	3439	0.02
16	A"	3088	2981	66.15
17	A"	3056	2950	3.80
18	A"	1497	1445	7.82
19	A"	1392	1343	0.06
20	A"	1273	1229	0.02
21	A"	1010	975	0.89
22	A"	783	756	0.75
23	A"	288	278	34.97
24	A"	252	243	16.44

Unscaled Zero Point Vibrational Energy (zpe) 20297.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 19595.5 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/TZVP

A	B	C
1.07171	0.29000	0.25952

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.308	-0.088	0.000
C2	0.000	0.572	0.000
C3	1.218	-0.355	0.000
H4	2.152	0.215	0.000
H5	1.220	-0.999	0.883
H6	1.220	-0.999	-0.883
H7	0.039	1.229	-0.873
H8	0.039	1.229	0.873
H9	-1.413	-0.681	0.816
H10	-1.413	-0.681	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4646	2.5403	3.4733	2.8288	2.8288	2.0757	2.0757	1.0143	1.0143
C2	1.4646		1.5308	2.1818	2.1767	2.1767	1.0935	1.0935	2.0572	2.0572
C3	2.5403	1.5308		1.0939	1.0936	1.0936	2.1594	2.1594	2.7741	2.7741
H4	3.4733	2.1818	1.0939		1.7675	1.7675	2.5018	2.5018	3.7656	3.7656
H5	2.8288	2.1767	1.0936	1.7675		1.7670	3.0737	2.5224	2.6530	3.1497
H6	2.8288	2.1767	1.0936	1.7675	1.7670		2.5224	3.0737	3.1497	2.6530
H7	2.0757	1.0935	2.1594	2.5018	3.0737	2.5224		1.7461	2.9340	2.4000
H8	2.0757	1.0935	2.1594	2.5018	2.5224	3.0737	1.7461		2.4000	2.9340
H9	1.0143	2.0572	2.7741	3.7656	2.6530	3.1497	2.9340	2.4000		1.6312
H10	1.0143	2.0572	2.7741	3.7656	3.1497	2.6530	2.4000	2.9340	1.6312

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.990		N1	C2	H7	107.588
N1	C2	H8	107.588		C2	N1	H9	110.860
C2	N1	H10	110.860		C2	C3	H4	111.368
C2	C3	H5	110.978		C2	C3	H6	110.978
C3	C2	H7	109.616		C3	C2	H8	109.616
H4	C3	H5	107.794		H4	C3	H6	107.794
H5	C3	H6	107.769		H7	C2	H8	105.958
H9	N1	H10	107.043

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.417
2	C	-0.168
3	C	-0.337
4	H	0.108
5	H	0.100
6	H	0.100
7	H	0.120
8	H	0.120
9	H	0.187
10	H	0.187

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

	x	y	z	Total
	0.959	-0.964	0.000	1.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.373 2.770 0.000 y 2.770 -20.743 0.000 z 0.000 0.000 -19.336

Traceless   x y z x -4.334 2.770 0.000 y 2.770 1.112 0.000 z 0.000 0.000 3.222

Polar 3z2-r2 6.445 x2-y2 -3.630 xy 2.770 xz 0.000 yz 0.000

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

	x	y	z
x	5.589	0.093	0.000
y	0.093	5.003	0.000
z	0.000	0.000	4.877

<r²> (average value of r²) Ų

<r2>	59.084
(<r2>)1/2	7.687

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-135.228377
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/TZVP

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

A	B	C
1.07171	0.29000	0.25952

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability