All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-135.036314
Energy at 298.15K	-135.044381
Nuclear repulsion energy	82.413218

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/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'	3386	3362	3.13
2	A'	3019	2999	44.95
3	A'	2956	2935	38.26
4	A'	2949	2929	22.31
5	A'	1610	1599	17.96
6	A'	1452	1442	2.60
7	A'	1433	1423	0.09
8	A'	1352	1342	7.47
9	A'	1329	1320	11.69
10	A'	1120	1112	7.87
11	A'	1036	1029	24.03
12	A'	872	866	51.67
13	A'	832	826	122.64
14	A'	387	385	6.05
15	A"	3463	3439	0.17
16	A"	3025	3004	50.69
17	A"	2983	2962	9.13
18	A"	1441	1431	8.03
19	A"	1348	1339	0.01
20	A"	1230	1222	0.09
21	A"	977	970	0.79
22	A"	756	750	1.57
23	A"	280	278	27.42
24	A"	246	244	13.98

Unscaled Zero Point Vibrational Energy (zpe) 19740.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 19604.1 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/cc-pVTZ

A	B	C
1.06292	0.28934	0.25876

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.314	-0.081	0.000
C2	0.000	0.573	0.000
C3	1.217	-0.358	0.000
H4	2.161	0.209	0.000
H5	1.215	-1.007	0.889
H6	1.215	-1.007	-0.889
H7	0.042	1.236	-0.879
H8	0.042	1.236	0.879
H9	-1.390	-0.695	0.815
H10	-1.390	-0.695	-0.815

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4675	2.5463	3.4873	2.8362	2.8362	2.0844	2.0844	1.0230	1.0230
C2	1.4675		1.5321	2.1915	2.1823	2.1823	1.1019	1.1019	2.0497	2.0497
C3	2.5463	1.5321		1.1013	1.1008	1.1008	2.1663	2.1663	2.7517	2.7517
H4	3.4873	2.1915	1.1013		1.7791	1.7791	2.5133	2.5133	3.7534	3.7534
H5	2.8362	2.1823	1.1008	1.7791		1.7777	3.0874	2.5311	2.6241	3.1276
H6	2.8362	2.1823	1.1008	1.7791	1.7777		2.5311	3.0874	3.1276	2.6241
H7	2.0844	1.1019	2.1663	2.5133	3.0874	2.5311		1.7581	2.9403	2.4044
H8	2.0844	1.1019	2.1663	2.5133	2.5311	3.0874	1.7581		2.4044	2.9403
H9	1.0230	2.0497	2.7517	3.7534	2.6241	3.1276	2.9403	2.4044		1.6291
H10	1.0230	2.0497	2.7517	3.7534	3.1276	2.6241	2.4044	2.9403	1.6291

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.162		N1	C2	H7	107.587
N1	C2	H8	107.587		C2	N1	H9	109.475
C2	N1	H10	109.475		C2	C3	H4	111.610
C2	C3	H5	110.898		C2	C3	H6	110.898
C3	C2	H7	109.580		C3	C2	H8	109.580
H4	C3	H5	107.788		H4	C3	H6	107.788
H5	C3	H6	107.695		H7	C2	H8	105.834
H9	N1	H10	105.548

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.285
2	C	-0.093
3	C	-0.283
4	H	0.082
5	H	0.084
6	H	0.084
7	H	0.087
8	H	0.087
9	H	0.118
10	H	0.118

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

	x	y	z	Total
	0.805	-0.879	0.000	1.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.031 2.479 0.000 y 2.479 -20.656 0.000 z 0.000 0.000 -19.411

Traceless   x y z x -3.997 2.479 0.000 y 2.479 1.065 0.000 z 0.000 0.000 2.932

Polar 3z2-r2 5.865 x2-y2 -3.375 xy 2.479 xz 0.000 yz 0.000

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

	x	y	z
x	6.023	0.083	0.000
y	0.083	5.318	0.000
z	0.000	0.000	5.078

<r²> (average value of r²) Ų

<r2>	59.135
(<r2>)1/2	7.690

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-135.035818
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/cc-pVTZ

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

A	B	C
1.06292	0.28934	0.25876

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability