All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-135.068341
Energy at 298.15K	-135.076479
HF Energy	-135.068341
Nuclear repulsion energy	83.067958

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/cc-pVTZ

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'	3518	3381	1.02
2	A'	3106	2985	43.35
3	A'	3045	2926	35.82
4	A'	3031	2913	21.48
5	A'	1661	1596	21.69
6	A'	1500	1441	2.97
7	A'	1481	1423	0.15
8	A'	1403	1349	11.30
9	A'	1377	1324	9.91
10	A'	1157	1112	9.27
11	A'	1084	1042	27.48
12	A'	900	865	16.52
13	A'	858	825	161.41
14	A'	401	385	6.53
15	A"	3599	3459	0.20
16	A"	3109	2988	54.48
17	A"	3073	2954	5.51
18	A"	1487	1429	8.36
19	A"	1390	1336	0.04
20	A"	1270	1221	0.04
21	A"	1005	966	0.92
22	A"	777	747	1.49
23	A"	282	271	24.50
24	A"	246	236	19.43

Unscaled Zero Point Vibrational Energy (zpe) 20379.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 19586.7 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/cc-pVTZ

A	B	C
1.07472	0.29462	0.26318

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.300	-0.085	0.000
C2	0.000	0.571	0.000
C3	1.206	-0.354	0.000
H4	2.145	0.206	0.000
H5	1.204	-1.000	0.882
H6	1.204	-1.000	-0.882
H7	0.040	1.229	-0.872
H8	0.040	1.229	0.872
H9	-1.386	-0.686	0.810
H10	-1.386	-0.686	-0.810

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4561	2.5210	3.4573	2.8083	2.8083	2.0696	2.0696	1.0123	1.0123
C2	1.4561		1.5206	2.1758	2.1670	2.1670	1.0934	1.0934	2.0386	2.0386
C3	2.5210	1.5206		1.0931	1.0931	1.0931	2.1517	2.1517	2.7359	2.7359
H4	3.4573	2.1758	1.0931		1.7658	1.7658	2.4978	2.4978	3.7305	3.7305
H5	2.8083	2.1670	1.0931	1.7658		1.7647	3.0663	2.5147	2.6096	3.1095
H6	2.8083	2.1670	1.0931	1.7658	1.7647		2.5147	3.0663	3.1095	2.6096
H7	2.0696	1.0934	2.1517	2.4978	3.0663	2.5147		1.7444	2.9206	2.3883
H8	2.0696	1.0934	2.1517	2.4978	2.5147	3.0663	1.7444		2.3883	2.9206
H9	1.0123	2.0386	2.7359	3.7305	2.6096	3.1095	2.9206	2.3883		1.6199
H10	1.0123	2.0386	2.7359	3.7305	3.1095	2.6096	2.3883	2.9206	1.6199

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.740		N1	C2	H7	107.683
N1	C2	H8	107.683		C2	N1	H9	110.054
C2	N1	H10	110.054		C2	C3	H4	111.660
C2	C3	H5	110.948		C2	C3	H6	110.948
C3	C2	H7	109.719		C3	C2	H8	109.719
H4	C3	H5	107.736		H4	C3	H6	107.736
H5	C3	H6	107.639		H7	C2	H8	105.814
H9	N1	H10	106.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.306
2	C	-0.091
3	C	-0.287
4	H	0.086
5	H	0.086
6	H	0.086
7	H	0.091
8	H	0.091
9	H	0.122
10	H	0.122

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

	x	y	z	Total
	0.846	-0.896	0.000	1.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.817 2.502 0.000 y 2.502 -20.401 0.000 z 0.000 0.000 -19.131

Traceless   x y z x -4.051 2.502 0.000 y 2.502 1.073 0.000 z 0.000 0.000 2.978

Polar 3z2-r2 5.956 x2-y2 -3.416 xy 2.502 xz 0.000 yz 0.000

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

	x	y	z
x	5.654	0.085	0.000
y	0.085	5.074	0.000
z	0.000	0.000	4.871

<r²> (average value of r²) Ų

<r2>	58.253
(<r2>)1/2	7.632

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-135.068074
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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
1.07472	0.29462	0.26318

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability