All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-134.309447
Energy at 298.15K	-134.317756
HF Energy	-134.309447
Nuclear repulsion energy	83.338844

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 HF/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'	3720	3372	0.48
2	A'	3207	2907	73.45
3	A'	3168	2872	31.81
4	A'	3145	2851	32.93
5	A'	1794	1626	26.74
6	A'	1627	1475	1.42
7	A'	1605	1455	0.55
8	A'	1535	1391	11.31
9	A'	1501	1360	13.11
10	A'	1232	1116	12.53
11	A'	1143	1036	39.83
12	A'	953	864	38.30
13	A'	916	831	138.56
14	A'	431	390	6.62
15	A"	3797	3442	1.18
16	A"	3215	2914	98.49
17	A"	3184	2886	0.04
18	A"	1608	1457	6.08
19	A"	1498	1358	0.20
20	A"	1374	1246	0.03
21	A"	1078	977	0.78
22	A"	834	756	0.43
23	A"	302	274	25.80
24	A"	264	239	22.78

Unscaled Zero Point Vibrational Energy (zpe) 21565.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19546.6 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 HF/Def2TZVPP

A	B	C
1.08315	0.29507	0.26360

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.297	-0.091	0.000
C2	0.000	0.571	0.000
C3	1.207	-0.351	0.000
H4	2.135	0.211	0.000
H5	1.209	-0.991	0.876
H6	1.209	-0.991	-0.876
H7	0.036	1.221	-0.866
H8	0.036	1.221	0.866
H9	-1.395	-0.675	0.804
H10	-1.395	-0.675	-0.804

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4565	2.5176	3.4457	2.8032	2.8032	2.0611	2.0611	0.9980	0.9980
C2	1.4565		1.5194	2.1656	2.1613	2.1613	1.0827	1.0827	2.0360	2.0360
C3	2.5176	1.5194		1.0854	1.0849	1.0849	2.1429	2.1429	2.7429	2.7429
H4	3.4457	2.1656	1.0854		1.7526	1.7526	2.4850	2.4850	3.7278	3.7278
H5	2.8032	2.1613	1.0849	1.7526		1.7518	3.0499	2.5039	2.6246	3.1152
H6	2.8032	2.1613	1.0849	1.7526	1.7518		2.5039	3.0499	3.1152	2.6246
H7	2.0611	1.0827	2.1429	2.4850	3.0499	2.5039		1.7311	2.9032	2.3761
H8	2.0611	1.0827	2.1429	2.4850	2.5039	3.0499	1.7311		2.3761	2.9032
H9	0.9980	2.0360	2.7429	3.7278	2.6246	3.1152	2.9032	2.3761		1.6074
H10	0.9980	2.0360	2.7429	3.7278	3.1152	2.6246	2.3761	2.9032	1.6074

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.548		N1	C2	H7	107.615
N1	C2	H8	107.615		C2	N1	H9	110.712
C2	N1	H10	110.712		C2	C3	H4	111.394
C2	C3	H5	111.082		C2	C3	H6	111.082
C3	C2	H7	109.738		C3	C2	H8	109.738
H4	C3	H5	107.712		H4	C3	H6	107.712
H5	C3	H6	107.685		H7	C2	H8	106.151
H9	N1	H10	107.277

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.392
2	C	0.111
3	C	-0.163
4	H	0.046
5	H	0.038
6	H	0.038
7	H	0.034
8	H	0.034
9	H	0.126
10	H	0.126

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

	x	y	z	Total
	0.930	-0.928	0.000	1.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.042 2.650 0.000 y 2.650 -20.480 0.000 z 0.000 0.000 -19.102

Traceless   x y z x -4.251 2.650 0.000 y 2.650 1.092 0.000 z 0.000 0.000 3.159

Polar 3z2-r2 6.318 x2-y2 -3.562 xy 2.650 xz 0.000 yz 0.000

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

	x	y	z
x	5.279	0.081	0.000
y	0.081	4.803	0.000
z	0.000	0.000	4.668

<r²> (average value of r²) Ų

<r2>	58.193
(<r2>)1/2	7.628

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-134.309675
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 HF/Def2TZVPP

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

A	B	C
1.08315	0.29507	0.26360

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability