All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-135.144295
Energy at 298.15K	-135.152384
HF Energy	-135.144295
Nuclear repulsion energy	82.522460

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 B97D3/cc-pVTZ

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'	3403	3355	4.03
2	A'	3030	2988	57.52
3	A'	2973	2931	40.42
4	A'	2961	2920	30.35
5	A'	1635	1612	17.17
6	A'	1475	1455	1.70
7	A'	1457	1437	0.08
8	A'	1376	1357	4.87
9	A'	1350	1331	13.84
10	A'	1126	1110	9.60
11	A'	1027	1012	21.86
12	A'	885	872	84.60
13	A'	835	824	87.85
14	A'	396	391	5.73
15	A"	3483	3434	0.59
16	A"	3037	2995	68.38
17	A"	3001	2958	7.59
18	A"	1466	1445	6.76
19	A"	1366	1347	0.01
20	A"	1248	1231	0.11
21	A"	992	978	0.82
22	A"	767	756	1.08
23	A"	281	277	26.49
24	A"	241	238	14.95

Unscaled Zero Point Vibrational Energy (zpe) 19905.0 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19626.4 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 B97D3/cc-pVTZ

A	B	C
1.06278	0.29008	0.25909

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.313	-0.085	0.000
C2	0.000	0.576	0.000
C3	1.217	-0.356	0.000
H4	2.158	0.208	0.000
H5	1.212	-1.003	0.886
H6	1.212	-1.003	-0.886
H7	0.039	1.234	-0.877
H8	0.039	1.234	0.877
H9	-1.384	-0.697	0.811
H10	-1.384	-0.697	-0.811

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4701	2.5447	3.4833	2.8289	2.8289	2.0826	2.0826	1.0180	1.0180
C2	1.4701		1.5329	2.1888	2.1783	2.1783	1.0970	1.0970	2.0471	2.0471
C3	2.5447	1.5329		1.0971	1.0966	1.0966	2.1643	2.1643	2.7450	2.7450
H4	3.4833	2.1888	1.0971		1.7736	1.7736	2.5117	2.5117	3.7438	3.7438
H5	2.8289	2.1783	1.0966	1.7736		1.7716	3.0796	2.5252	2.6142	3.1155
H6	2.8289	2.1783	1.0966	1.7736	1.7716		2.5252	3.0796	3.1155	2.6142
H7	2.0826	1.0970	2.1643	2.5117	3.0796	2.5252		1.7537	2.9324	2.3991
H8	2.0826	1.0970	2.1643	2.5117	2.5252	3.0796	1.7537		2.3991	2.9324
H9	1.0180	2.0471	2.7450	3.7438	2.6142	3.1155	2.9324	2.3991		1.6213
H10	1.0180	2.0471	2.7450	3.7438	3.1155	2.6142	2.3991	2.9324	1.6213

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.840		N1	C2	H7	107.553
N1	C2	H8	107.553		C2	N1	H9	109.372
C2	N1	H10	109.372		C2	C3	H4	111.589
C2	C3	H5	110.775		C2	C3	H6	110.775
C3	C2	H7	109.650		C3	C2	H8	109.650
H4	C3	H5	107.899		H4	C3	H6	107.899
H5	C3	H6	107.754		H7	C2	H8	106.137
H9	N1	H10	105.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.292
2	C	-0.059
3	C	-0.253
4	H	0.071
5	H	0.074
6	H	0.074
7	H	0.077
8	H	0.077
9	H	0.116
10	H	0.116

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

	x	y	z	Total
	0.833	-0.869	0.000	1.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.970 2.449 0.000 y 2.449 -20.495 0.000 z 0.000 0.000 -19.277

Traceless   x y z x -4.085 2.449 0.000 y 2.449 1.129 0.000 z 0.000 0.000 2.956

Polar 3z2-r2 5.912 x2-y2 -3.475 xy 2.449 xz 0.000 yz 0.000

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

	x	y	z
x	5.944	0.083	0.000
y	0.083	5.256	0.000
z	0.000	0.000	5.021

<r²> (average value of r²) Ų

<r2>	58.945
(<r2>)1/2	7.678

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-135.143699
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 B97D3/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/cc-pVTZ

A	B	C
1.06278	0.29008	0.25909

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability