All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-134.396195
Energy at 298.15K	-134.404329
Nuclear repulsion energy	82.284862

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 mPW1PW91/3-21G*

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'	3451	3277	1.42
2	A'	3138	2979	37.87
3	A'	3080	2925	29.40
4	A'	3060	2906	19.08
5	A'	1732	1645	20.62
6	A'	1566	1487	4.63
7	A'	1547	1469	1.74
8	A'	1455	1382	8.27
9	A'	1406	1335	5.70
10	A'	1170	1111	13.74
11	A'	1054	1001	8.48
12	A'	900	855	17.60
13	A'	714	678	265.39
14	A'	395	375	8.67
15	A"	3552	3373	0.24
16	A"	3145	2987	51.90
17	A"	3114	2957	1.21
18	A"	1566	1488	10.21
19	A"	1417	1346	0.10
20	A"	1306	1240	0.04
21	A"	1031	979	1.71
22	A"	794	754	3.22
23	A"	312	296	54.90
24	A"	258	245	10.89

Unscaled Zero Point Vibrational Energy (zpe) 20580.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 19543.4 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 mPW1PW91/3-21G*

A	B	C
1.05116	0.28868	0.25806

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.305	-0.103	0.000
C2	0.000	0.582	0.000
C3	1.224	-0.352	0.000
H4	2.160	0.217	0.000
H5	1.213	-0.994	0.888
H6	1.213	-0.994	-0.888
H7	0.035	1.234	-0.880
H8	0.035	1.234	0.880
H9	-1.431	-0.679	0.834
H10	-1.431	-0.679	-0.834

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4744	2.5418	3.4806	2.8148	2.8148	2.0872	2.0872	1.0216	1.0216
C2	1.4744		1.5400	2.1911	2.1783	2.1783	1.0951	1.0951	2.0819	2.0819
C3	2.5418	1.5400		1.0957	1.0960	1.0960	2.1687	2.1687	2.8022	2.8022
H4	3.4806	2.1911	1.0957		1.7762	1.7762	2.5152	2.5152	3.7943	3.7943
H5	2.8148	2.1783	1.0960	1.7762		1.7757	3.0784	2.5203	2.6627	3.1707
H6	2.8148	2.1783	1.0960	1.7762	1.7757		2.5203	3.0784	3.1707	2.6627
H7	2.0872	1.0951	2.1687	2.5152	3.0784	2.5203		1.7596	2.9570	2.4098
H8	2.0872	1.0951	2.1687	2.5152	2.5203	3.0784	1.7596		2.4098	2.9570
H9	1.0216	2.0819	2.8022	3.7943	2.6627	3.1707	2.9570	2.4098		1.6690
H10	1.0216	2.0819	2.8022	3.7943	3.1707	2.6627	2.4098	2.9570	1.6690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.944		N1	C2	H7	107.722
N1	C2	H8	107.722		C2	N1	H9	111.762
C2	N1	H10	111.762		C2	C3	H4	111.351
C2	C3	H5	110.319		C2	C3	H6	110.319
C3	C2	H7	109.615		C3	C2	H8	109.615
H4	C3	H5	108.274		H4	C3	H6	108.274
H5	C3	H6	108.210		H7	C2	H8	106.904
H9	N1	H10	109.540

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.691
2	C	-0.292
3	C	-0.643
4	H	0.207
5	H	0.205
6	H	0.205
7	H	0.226
8	H	0.226
9	H	0.278
10	H	0.278

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

	x	y	z	Total
	0.910	-1.102	0.000	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.551 2.849 0.000 y 2.849 -19.814 0.000 z 0.000 0.000 -18.735

Traceless   x y z x -4.276 2.849 0.000 y 2.849 1.328 0.000 z 0.000 0.000 2.948

Polar 3z2-r2 5.896 x2-y2 -3.736 xy 2.849 xz 0.000 yz 0.000

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

	x	y	z
x	4.283	0.341	0.000
y	0.341	3.813	0.000
z	0.000	0.000	4.025

<r²> (average value of r²) Ų

<r2>	58.917
(<r2>)1/2	7.676

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-134.395059
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 mPW1PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G*

A	B	C
1.05116	0.28868	0.25806

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability