All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-135.022790
Energy at 298.15K	-135.030886
Nuclear repulsion energy	82.283986

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'	3388	3357	3.47
2	A'	3024	2996	49.20
3	A'	2962	2935	38.45
4	A'	2951	2924	26.09
5	A'	1616	1601	20.77
6	A'	1454	1441	3.27
7	A'	1435	1422	0.15
8	A'	1356	1344	9.89
9	A'	1331	1318	11.76
10	A'	1123	1113	7.65
11	A'	1037	1027	24.88
12	A'	873	865	61.79
13	A'	837	829	123.37
14	A'	388	385	6.40
15	A"	3466	3434	0.80
16	A"	3029	3002	59.11
17	A"	2991	2964	8.68
18	A"	1445	1431	9.53
19	A"	1353	1341	0.00
20	A"	1231	1220	0.10
21	A"	981	972	1.01
22	A"	758	751	1.35
23	A"	299	296	36.05
24	A"	249	247	10.16

Unscaled Zero Point Vibrational Energy (zpe) 19787.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19606.9 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
1.05887	0.28855	0.25797

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	-1.316	-0.079	0.000
C2	0.000	0.574	0.000
C3	1.218	-0.360	0.000
H4	2.167	0.202	0.000
H5	1.214	-1.012	0.890
H6	1.214	-1.012	-0.890
H7	0.043	1.239	-0.880
H8	0.043	1.239	0.880
H9	-1.388	-0.695	0.816
H10	-1.388	-0.695	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4694	2.5503	3.4946	2.8402	2.8402	2.0873	2.0873	1.0248	1.0248
C2	1.4694		1.5354	2.1986	2.1867	2.1867	1.1035	1.1035	2.0499	2.0499
C3	2.5503	1.5354		1.1030	1.1028	1.1028	2.1709	2.1709	2.7513	2.7513
H4	3.4946	2.1986	1.1030		1.7815	1.7815	2.5219	2.5219	3.7560	3.7560
H5	2.8402	2.1867	1.1028	1.7815		1.7796	3.0934	2.5371	2.6225	3.1274
H6	2.8402	2.1867	1.1028	1.7815	1.7796		2.5371	3.0934	3.1274	2.6225
H7	2.0873	1.1035	2.1709	2.5219	3.0934	2.5371		1.7601	2.9429	2.4061
H8	2.0873	1.1035	2.1709	2.5219	2.5371	3.0934	1.7601		2.4061	2.9429
H9	1.0248	2.0499	2.7513	3.7560	2.6225	3.1274	2.9429	2.4061		1.6314
H10	1.0248	2.0499	2.7513	3.7560	3.1274	2.6225	2.4061	2.9429	1.6314

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.129		N1	C2	H7	107.591
N1	C2	H8	107.591		C2	N1	H9	109.254
C2	N1	H10	109.254		C2	C3	H4	111.831
C2	C3	H5	110.895		C2	C3	H6	110.895
C3	C2	H7	109.615		C3	C2	H8	109.615
H4	C3	H5	107.729		H4	C3	H6	107.729
H5	C3	H6	107.581		H7	C2	H8	105.785
H9	N1	H10	105.496

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	-0.435
2	C	-0.179
3	C	-0.345
4	H	0.113
5	H	0.109
6	H	0.109
7	H	0.129
8	H	0.129
9	H	0.185
10	H	0.185

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

	x	y	z	Total
	0.835	-0.939	0.000	1.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.061 2.603 0.000 y 2.603 -20.536 0.000 z 0.000 0.000 -19.383

Traceless   x y z x -4.101 2.603 0.000 y 2.603 1.186 0.000 z 0.000 0.000 2.915

Polar 3z2-r2 5.830 x2-y2 -3.525 xy 2.603 xz 0.000 yz 0.000

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

	x	y	z
x	5.591	0.130	0.000
y	0.130	4.943	0.000
z	0.000	0.000	4.821

<r²> (average value of r²) Ų

<r2>	59.242
(<r2>)1/2	7.697

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-135.021929
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
1.05887	0.28855	0.25797

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