All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-135.011928
Energy at 298.15K	-135.020120
Nuclear repulsion energy	82.845341

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 HSEh1PBE/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'	3498	3326	1.55
2	A'	3137	2983	42.52
3	A'	3070	2920	38.15
4	A'	3055	2905	22.35
5	A'	1709	1625	23.12
6	A'	1532	1457	2.68
7	A'	1513	1439	0.02
8	A'	1435	1365	9.85
9	A'	1399	1330	14.24
10	A'	1181	1123	9.68
11	A'	1096	1042	30.79
12	A'	917	872	86.18
13	A'	892	848	104.78
14	A'	404	384	6.64
15	A"	3587	3411	0.26
16	A"	3138	2984	60.71
17	A"	3106	2953	5.54
18	A"	1523	1449	8.01
19	A"	1414	1344	0.00
20	A"	1289	1226	0.02
21	A"	1020	970	1.55
22	A"	784	746	1.55
23	A"	310	295	46.99
24	A"	261	248	11.47

Unscaled Zero Point Vibrational Energy (zpe) 20633.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 19622.4 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 HSEh1PBE/6-31G*

A	B	C
1.06981	0.29307	0.26187

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.305	-0.077	0.000
C2	0.000	0.572	0.000
C3	1.208	-0.361	0.000
H4	2.152	0.199	0.000
H5	1.204	-1.008	0.886
H6	1.204	-1.008	-0.886
H7	0.042	1.232	-0.876
H8	0.042	1.232	0.876
H9	-1.380	-0.687	0.811
H10	-1.380	-0.687	-0.811

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4574	2.5293	3.4676	2.8193	2.8193	2.0722	2.0722	1.0175	1.0175
C2	1.4574		1.5263	2.1838	2.1753	2.1753	1.0972	1.0972	2.0360	2.0360
C3	2.5293	1.5263		1.0967	1.0971	1.0971	2.1591	2.1591	2.7317	2.7317
H4	3.4676	2.1838	1.0967		1.7715	1.7715	2.5067	2.5067	3.7299	3.7299
H5	2.8193	2.1753	1.0971	1.7715		1.7711	3.0773	2.5235	2.6051	3.1080
H6	2.8193	2.1753	1.0971	1.7715	1.7711		2.5235	3.0773	3.1080	2.6051
H7	2.0722	1.0972	2.1591	2.5067	3.0773	2.5235		1.7513	2.9235	2.3886
H8	2.0722	1.0972	2.1591	2.5067	2.5235	3.0773	1.7513		2.3886	2.9235
H9	1.0175	2.0360	2.7317	3.7299	2.6051	3.1080	2.9235	2.3886		1.6223
H10	1.0175	2.0360	2.7317	3.7299	3.1080	2.6051	2.3886	2.9235	1.6223

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.907		N1	C2	H7	107.587
N1	C2	H8	107.587		C2	N1	H9	109.420
C2	N1	H10	109.420		C2	C3	H4	111.678
C2	C3	H5	110.965		C2	C3	H6	110.965
C3	C2	H7	109.688		C3	C2	H8	109.688
H4	C3	H5	107.708		H4	C3	H6	107.708
H5	C3	H6	107.638		H7	C2	H8	105.896
H9	N1	H10	105.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.734
2	C	-0.198
3	C	-0.520
4	H	0.167
5	H	0.162
6	H	0.162
7	H	0.171
8	H	0.171
9	H	0.309
10	H	0.309

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

	x	y	z	Total
	0.989	-1.084	0.000	1.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.830 2.695 0.000 y 2.695 -19.964 0.000 z 0.000 0.000 -18.894

Traceless   x y z x -4.401 2.695 0.000 y 2.695 1.398 0.000 z 0.000 0.000 3.003

Polar 3z2-r2 6.006 x2-y2 -3.867 xy 2.695 xz 0.000 yz 0.000

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

	x	y	z
x	4.664	0.255	0.000
y	0.255	4.237	0.000
z	0.000	0.000	4.302

<r²> (average value of r²) Ų

<r2>	58.326
(<r2>)1/2	7.637

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-135.011286
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 HSEh1PBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*

A	B	C
1.06981	0.29307	0.26187

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability