All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-134.273001
Energy at 298.15K	-134.281152
HF Energy	-134.273001
Nuclear repulsion energy	82.300378

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/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'	3441	3315	1.65
2	A'	3134	3019	36.93
3	A'	3074	2961	29.69
4	A'	3054	2942	18.31
5	A'	1730	1666	20.42
6	A'	1562	1505	4.67
7	A'	1543	1486	1.75
8	A'	1452	1398	8.58
9	A'	1402	1350	5.67
10	A'	1168	1126	13.23
11	A'	1056	1017	8.37
12	A'	902	869	17.37
13	A'	718	691	263.55
14	A'	396	382	8.65
15	A"	3542	3412	0.35
16	A"	3140	3024	50.55
17	A"	3108	2994	1.15
18	A"	1562	1505	10.50
19	A"	1414	1362	0.12
20	A"	1304	1256	0.03
21	A"	1029	991	1.77
22	A"	794	764	3.16
23	A"	314	302	54.99
24	A"	261	251	10.99

Unscaled Zero Point Vibrational Energy (zpe) 20548.3 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 19794.2 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/3-21G

A	B	C
1.04946	0.28931	0.25850

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

Geometric Data calculated at HSEh1PBE/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	0.583	0.000
C3	1.223	-0.352	0.000
H4	2.161	0.216	0.000
H5	1.210	-0.995	0.889
H6	1.210	-0.995	-0.889
H7	0.035	1.235	-0.880
H8	0.035	1.235	0.880
H9	-1.428	-0.680	0.835
H10	-1.428	-0.680	-0.835

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4735	2.5395	3.4801	2.8123	2.8123	2.0877	2.0877	1.0225	1.0225
C2	1.4735		1.5389	2.1918	2.1778	2.1778	1.0963	1.0963	2.0809	2.0809
C3	2.5395	1.5389		1.0967	1.0970	1.0970	2.1686	2.1686	2.7984	2.7984
H4	3.4801	2.1918	1.0967		1.7778	1.7778	2.5164	2.5164	3.7922	3.7922
H5	2.8123	2.1778	1.0970	1.7778		1.7770	3.0793	2.5206	2.6574	3.1668
H6	2.8123	2.1778	1.0970	1.7778	1.7770		2.5206	3.0793	3.1668	2.6574
H7	2.0877	1.0963	2.1686	2.5164	3.0793	2.5206		1.7608	2.9579	2.4103
H8	2.0877	1.0963	2.1686	2.5164	2.5206	3.0793	1.7608		2.4103	2.9579
H9	1.0225	2.0809	2.7984	3.7922	2.6574	3.1668	2.9579	2.4103		1.6696
H10	1.0225	2.0809	2.7984	3.7922	3.1668	2.6574	2.4103	2.9579	1.6696

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.899		N1	C2	H7	107.760
N1	C2	H8	107.760		C2	N1	H9	111.686
C2	N1	H10	111.686		C2	C3	H4	111.432
C2	C3	H5	110.298		C2	C3	H6	110.298
C3	C2	H7	109.623		C3	C2	H8	109.623
H4	C3	H5	108.268		H4	C3	H6	108.268
H5	C3	H6	108.180		H7	C2	H8	106.855
H9	N1	H10	109.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.686
2	C	-0.291
3	C	-0.640
4	H	0.206
5	H	0.204
6	H	0.204
7	H	0.225
8	H	0.225
9	H	0.276
10	H	0.276

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

	x	y	z	Total
	0.911	-1.103	0.000	1.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.616 2.837 0.000 y 2.837 -19.854 0.000 z 0.000 0.000 -18.791

Traceless   x y z x -4.293 2.837 0.000 y 2.837 1.350 0.000 z 0.000 0.000 2.944

Polar 3z2-r2 5.888 x2-y2 -3.762 xy 2.837 xz 0.000 yz 0.000

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

	x	y	z
x	4.293	0.345	0.000
y	0.345	3.826	0.000
z	0.000	0.000	4.035

<r²> (average value of r²) Ų

<r2>	58.901
(<r2>)1/2	7.675

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-134.271848
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/3-21G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G

A	B	C
1.04946	0.28931	0.25850

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability