All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-135.009971
Energy at 298.15K	-135.018080
Nuclear repulsion energy	82.280154

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 PBEPBE/6-311G*

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'	3378	3343	7.30
2	A'	3020	2989	56.87
3	A'	2962	2931	39.72
4	A'	2949	2918	31.11
5	A'	1672	1654	27.45
6	A'	1471	1456	4.76
7	A'	1450	1435	0.15
8	A'	1368	1354	10.66
9	A'	1342	1328	12.86
10	A'	1133	1121	8.76
11	A'	1042	1031	27.12
12	A'	883	873	112.87
13	A'	848	839	89.81
14	A'	389	385	7.11
15	A"	3456	3420	3.04
16	A"	3027	2995	69.79
17	A"	2990	2959	7.53
18	A"	1464	1449	11.21
19	A"	1371	1357	0.01
20	A"	1244	1231	0.09
21	A"	990	980	0.98
22	A"	760	752	1.32
23	A"	303	300	41.06
24	A"	251	249	11.32

Unscaled Zero Point Vibrational Energy (zpe) 19880.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 19673.4 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 PBEPBE/6-311G*

A	B	C
1.06112	0.28821	0.25785

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.317	-0.077	0.000
C2	0.000	0.573	0.000
C3	1.219	-0.361	0.000
H4	2.168	0.202	0.000
H5	1.218	-1.013	0.890
H6	1.218	-1.013	-0.890
H7	0.042	1.238	-0.880
H8	0.042	1.238	0.880
H9	-1.391	-0.692	0.817
H10	-1.391	-0.692	-0.817

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4681	2.5511	3.4955	2.8442	2.8442	2.0855	2.0855	1.0249	1.0249
C2	1.4681		1.5350	2.1991	2.1883	2.1883	1.1040	1.1040	2.0496	2.0496
C3	2.5511	1.5350		1.1035	1.1033	1.1033	2.1716	2.1716	2.7547	2.7547
H4	3.4955	2.1991	1.1035		1.7811	1.7811	2.5232	2.5232	3.7593	3.7593
H5	2.8442	2.1883	1.1033	1.7811		1.7794	3.0956	2.5401	2.6295	3.1338
H6	2.8442	2.1883	1.1033	1.7811	1.7794		2.5401	3.0956	3.1338	2.6295
H7	2.0855	1.1040	2.1716	2.5232	3.0956	2.5401		1.7593	2.9422	2.4047
H8	2.0855	1.1040	2.1716	2.5232	2.5401	3.0956	1.7593		2.4047	2.9422
H9	1.0249	2.0496	2.7547	3.7593	2.6295	3.1338	2.9422	2.4047		1.6336
H10	1.0249	2.0496	2.7547	3.7593	3.1338	2.6295	2.4047	2.9422	1.6336

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.292		N1	C2	H7	107.507
N1	C2	H8	107.507		C2	N1	H9	109.308
C2	N1	H10	109.308		C2	C3	H4	111.870
C2	C3	H5	111.022		C2	C3	H6	111.022
C3	C2	H7	109.670		C3	C2	H8	109.670
H4	C3	H5	107.620		H4	C3	H6	107.620
H5	C3	H6	107.488		H7	C2	H8	105.648
H9	N1	H10	105.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.697
2	C	-0.317
3	C	-0.635
4	H	0.208
5	H	0.201
6	H	0.201
7	H	0.216
8	H	0.216
9	H	0.304
10	H	0.304

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

	x	y	z	Total
	0.875	-1.018	0.000	1.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.358 2.796 0.000 y 2.796 -20.641 0.000 z 0.000 0.000 -19.335

Traceless   x y z x -4.371 2.796 0.000 y 2.796 1.205 0.000 z 0.000 0.000 3.165

Polar 3z2-r2 6.330 x2-y2 -3.717 xy 2.796 xz 0.000 yz 0.000

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

	x	y	z
x	5.469	0.134	0.000
y	0.134	4.841	0.000
z	0.000	0.000	4.740

<r²> (average value of r²) Ų

<r2>	59.350
(<r2>)1/2	7.704

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-135.009241
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 PBEPBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*

A	B	C
1.06112	0.28821	0.25785

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability