All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-135.041613
Energy at 298.15K	-135.049663
HF Energy	-135.041613
Nuclear repulsion energy	82.426002

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/Def2TZVPP

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'	3395	3354	2.55
2	A'	3024	2988	43.13
3	A'	2961	2926	35.90
4	A'	2953	2917	22.89
5	A'	1608	1589	18.16
6	A'	1451	1434	2.86
7	A'	1433	1416	0.10
8	A'	1353	1337	7.75
9	A'	1330	1314	11.63
10	A'	1118	1104	7.79
11	A'	1038	1026	23.34
12	A'	870	860	33.80
13	A'	826	816	136.42
14	A'	389	384	6.06
15	A"	3473	3431	0.01
16	A"	3031	2994	49.24
17	A"	2991	2955	7.91
18	A"	1441	1424	8.13
19	A"	1347	1330	0.02
20	A"	1229	1214	0.05
21	A"	976	965	0.84
22	A"	755	746	1.55
23	A"	277	273	29.67
24	A"	246	243	13.60

Unscaled Zero Point Vibrational Energy (zpe) 19757.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19518.1 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/Def2TZVPP

A	B	C
1.06339	0.28939	0.25885

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.313	-0.093	0.000
C2	0.000	0.571	0.000
C3	1.219	-0.349	0.000
H4	2.163	0.221	0.000
H5	1.226	-0.999	0.888
H6	1.226	-0.999	-0.888
H7	0.033	1.235	-0.878
H8	0.033	1.235	0.878
H9	-1.404	-0.690	0.821
H10	-1.404	-0.690	-0.821

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4713	2.5450	3.4898	2.8379	2.8379	2.0849	2.0849	1.0193	1.0193
C2	1.4713		1.5276	2.1910	2.1812	2.1812	1.1015	1.1015	2.0582	2.0582
C3	2.5450	1.5276		1.1023	1.1005	1.1005	2.1652	2.1652	2.7696	2.7696
H4	3.4898	2.1910	1.1023		1.7764	1.7764	2.5171	2.5171	3.7716	3.7716
H5	2.8379	2.1812	1.1005	1.7764		1.7755	3.0878	2.5329	2.6484	3.1511
H6	2.8379	2.1812	1.1005	1.7764	1.7755		2.5329	3.0878	3.1511	2.6484
H7	2.0849	1.1015	2.1652	2.5171	3.0878	2.5329		1.7567	2.9427	2.4032
H8	2.0849	1.1015	2.1652	2.5171	2.5329	3.0878	1.7567		2.4032	2.9427
H9	1.0193	2.0582	2.7696	3.7716	2.6484	3.1511	2.9427	2.4032		1.6419
H10	1.0193	2.0582	2.7696	3.7716	3.1511	2.6484	2.4032	2.9427	1.6419

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.116		N1	C2	H7	107.395
N1	C2	H8	107.395		C2	N1	H9	110.134
C2	N1	H10	110.134		C2	C3	H4	111.824
C2	C3	H5	111.142		C2	C3	H6	111.142
C3	C2	H7	109.819		C3	C2	H8	109.819
H4	C3	H5	107.491		H4	C3	H6	107.491
H5	C3	H6	107.542		H7	C2	H8	105.769
H9	N1	H10	107.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.326
2	C	-0.031
3	C	-0.241
4	H	0.066
5	H	0.068
6	H	0.068
7	H	0.069
8	H	0.069
9	H	0.128
10	H	0.128

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

	x	y	z	Total
	0.862	-0.893	0.000	1.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.196 2.538 0.000 y 2.538 -20.739 0.000 z 0.000 0.000 -19.427

Traceless   x y z x -4.113 2.538 0.000 y 2.538 1.073 0.000 z 0.000 0.000 3.040

Polar 3z2-r2 6.080 x2-y2 -3.457 xy 2.538 xz 0.000 yz 0.000

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

	x	y	z
x	6.171	0.063	0.000
y	0.063	5.423	0.000
z	0.000	0.000	5.163

<r²> (average value of r²) Ų

<r2>	59.196
(<r2>)1/2	7.694

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-135.041295
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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP

A	B	C
1.06339	0.28939	0.25885

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability