All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-135.091446
Energy at 298.15K	-135.099644
HF Energy	-135.091446
Nuclear repulsion energy	82.809663

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 M06-2X/6-31G*

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'	3496	3311	0.67
2	A'	3149	2982	35.67
3	A'	3092	2928	34.08
4	A'	3071	2908	17.17
5	A'	1703	1613	24.40
6	A'	1537	1455	1.93
7	A'	1519	1439	0.00
8	A'	1442	1365	9.45
9	A'	1401	1327	15.37
10	A'	1182	1119	9.84
11	A'	1101	1043	32.41
12	A'	918	869	90.14
13	A'	897	849	96.11
14	A'	407	386	6.83
15	A"	3582	3392	0.02
16	A"	3155	2988	56.80
17	A"	3127	2961	3.70
18	A"	1530	1449	7.27
19	A"	1409	1334	0.00
20	A"	1288	1220	0.05
21	A"	1018	964	1.76
22	A"	783	741	0.85
23	A"	314	298	48.89
24	A"	258	244	9.68

Unscaled Zero Point Vibrational Energy (zpe) 20689.0 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 19592.5 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 M06-2X/6-31G*

A	B	C
1.06215	0.29368	0.26194

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.304	-0.083	0.000
C2	0.000	0.577	0.000
C3	1.208	-0.359	0.000
H4	2.151	0.198	0.000
H5	1.198	-1.005	0.885
H6	1.198	-1.005	-0.885
H7	0.039	1.234	-0.876
H8	0.039	1.234	0.876
H9	-1.372	-0.693	0.812
H10	-1.372	-0.693	-0.812

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4617	2.5278	3.4666	2.8101	2.8101	2.0746	2.0746	1.0185	1.0185
C2	1.4617		1.5285	2.1840	2.1729	2.1729	1.0955	1.0955	2.0389	2.0389
C3	2.5278	1.5285		1.0949	1.0958	1.0958	2.1615	2.1615	2.7261	2.7261
H4	3.4666	2.1840	1.0949		1.7714	1.7714	2.5102	2.5102	3.7240	3.7240
H5	2.8101	2.1729	1.0958	1.7714		1.7705	3.0752	2.5208	2.5905	3.0964
H6	2.8101	2.1729	1.0958	1.7714	1.7705		2.5208	3.0752	3.0964	2.5905
H7	2.0746	1.0955	2.1615	2.5102	3.0752	2.5208		1.7525	2.9249	2.3890
H8	2.0746	1.0955	2.1615	2.5102	2.5208	3.0752	1.7525		2.3890	2.9249
H9	1.0185	2.0389	2.7261	3.7240	2.5905	3.0964	2.9249	2.3890		1.6248
H10	1.0185	2.0389	2.7261	3.7240	3.0964	2.5905	2.3890	2.9249	1.6248

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.402		N1	C2	H7	107.578
N1	C2	H8	107.578		C2	N1	H9	109.279
C2	N1	H10	109.279		C2	C3	H4	111.651
C2	C3	H5	110.712		C2	C3	H6	110.712
C3	C2	H7	109.819		C3	C2	H8	109.819
H4	C3	H5	107.920		H4	C3	H6	107.920
H5	C3	H6	107.779		H7	C2	H8	106.226
H9	N1	H10	105.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.741
2	C	-0.173
3	C	-0.485
4	H	0.159
5	H	0.151
6	H	0.151
7	H	0.162
8	H	0.162
9	H	0.307
10	H	0.307

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

	x	y	z	Total
	1.043	-1.072	0.000	1.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.043 2.679 0.000 y 2.679 -20.071 0.000 z 0.000 0.000 -19.028

Traceless   x y z x -4.494 2.679 0.000 y 2.679 1.465 0.000 z 0.000 0.000 3.029

Polar 3z2-r2 6.058 x2-y2 -3.972 xy 2.679 xz 0.000 yz 0.000

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

	x	y	z
x	4.604	0.268	0.000
y	0.268	4.241	0.000
z	0.000	0.000	4.343

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-135.091013
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 M06-2X/6-31G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G*

A	B	C
1.06215	0.29368	0.26194

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability