All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-135.095188
Energy at 298.15K	-135.103368
Nuclear repulsion energy	82.811614

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 B1B95/cc-pVDZ

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'	3481	3346	1.72
2	A'	3125	3004	39.47
3	A'	3050	2932	36.29
4	A'	3039	2921	27.88
5	A'	1649	1585	15.56
6	A'	1475	1417	1.68
7	A'	1455	1399	0.04
8	A'	1388	1334	14.70
9	A'	1360	1307	13.31
10	A'	1162	1117	7.53
11	A'	1088	1046	31.85
12	A'	903	868	53.19
13	A'	886	852	99.47
14	A'	394	379	5.69
15	A"	3558	3420	0.15
16	A"	3128	3007	50.34
17	A"	3088	2968	11.28
18	A"	1460	1404	7.95
19	A"	1384	1331	0.00
20	A"	1258	1209	0.09
21	A"	1002	963	1.26
22	A"	774	744	1.56
23	A"	310	298	36.35
24	A"	259	249	8.24

Unscaled Zero Point Vibrational Energy (zpe) 20338.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19549.1 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 B1B95/cc-pVDZ

A	B	C
1.06723	0.29368	0.26226

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.306	-0.074	0.000
C2	0.000	0.571	0.000
C3	1.205	-0.361	0.000
H4	2.153	0.199	0.000
H5	1.201	-1.011	0.889
H6	1.201	-1.011	-0.889
H7	0.047	1.235	-0.878
H8	0.047	1.235	0.878
H9	-1.369	-0.695	0.808
H10	-1.369	-0.695	-0.808

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4566	2.5274	3.4697	2.8200	2.8200	2.0772	2.0772	1.0209	1.0209
C2	1.4566		1.5233	2.1848	2.1760	2.1760	1.1017	1.1017	2.0321	2.0321
C3	2.5274	1.5233		1.1007	1.1012	1.1012	2.1584	2.1584	2.7183	2.7183
H4	3.4697	2.1848	1.1007		1.7777	1.7777	2.5059	2.5059	3.7222	3.7222
H5	2.8200	2.1760	1.1012	1.7777		1.7771	3.0818	2.5253	2.5904	3.0953
H6	2.8200	2.1760	1.1012	1.7777	1.7771		2.5253	3.0818	3.0953	2.5904
H7	2.0772	1.1017	2.1584	2.5059	3.0818	2.5253		1.7558	2.9277	2.3948
H8	2.0772	1.1017	2.1584	2.5059	2.5253	3.0818	1.7558		2.3948	2.9277
H9	1.0209	2.0321	2.7183	3.7222	2.5904	3.0953	2.9277	2.3948		1.6153
H10	1.0209	2.0321	2.7183	3.7222	3.0953	2.5904	2.3948	2.9277	1.6153

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.004		N1	C2	H7	107.761
N1	C2	H8	107.761		C2	N1	H9	108.947
C2	N1	H10	108.947		C2	C3	H4	111.729
C2	C3	H5	110.998		C2	C3	H6	110.998
C3	C2	H7	109.572		C3	C2	H8	109.572
H4	C3	H5	107.672		H4	C3	H6	107.672
H5	C3	H6	107.588		H7	C2	H8	105.657
H9	N1	H10	104.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.202
2	C	-0.015
3	C	-0.069
4	H	0.025
5	H	0.024
6	H	0.024
7	H	0.031
8	H	0.031
9	H	0.076
10	H	0.076

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

	x	y	z	Total
	0.801	-0.946	0.000	1.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.459 2.430 0.000 y 2.430 -20.064 0.000 z 0.000 0.000 -19.087

Traceless   x y z x -3.884 2.430 0.000 y 2.430 1.209 0.000 z 0.000 0.000 2.675

Polar 3z2-r2 5.350 x2-y2 -3.395 xy 2.430 xz 0.000 yz 0.000

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

	x	y	z
x	5.013	0.185	0.000
y	0.185	4.575	0.000
z	0.000	0.000	4.493

<r²> (average value of r²) Ų

<r2>	58.261
(<r2>)1/2	7.633

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-135.094313
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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ

A	B	C
1.06723	0.29368	0.26226

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability