All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-135.090811
Energy at 298.15K	-135.098921
Nuclear repulsion energy	81.725993

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 BLYP/cc-pVDZ

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'	3310	3315	7.06
2	A'	2998	3003	53.64
3	A'	2937	2941	34.80
4	A'	2930	2935	35.32
5	A'	1607	1610	10.88
6	A'	1438	1441	0.61
7	A'	1417	1419	0.06
8	A'	1351	1353	3.55
9	A'	1328	1330	21.38
10	A'	1118	1120	8.38
11	A'	1019	1020	23.78
12	A'	888	890	101.90
13	A'	837	838	48.36
14	A'	389	389	4.93
15	A"	3380	3386	4.03
16	A"	3004	3009	62.66
17	A"	2965	2969	11.68
18	A"	1426	1428	6.13
19	A"	1349	1351	0.01
20	A"	1228	1230	0.20
21	A"	982	983	0.98
22	A"	762	763	1.12
23	A"	307	308	31.96
24	A"	254	255	7.39

Unscaled Zero Point Vibrational Energy (zpe) 19611.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 19643.1 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 BLYP/cc-pVDZ

A	B	C
1.04513	0.28482	0.25456

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.328	-0.074	0.000
C2	0.000	0.578	0.000
C3	1.224	-0.364	0.000
H4	2.180	0.203	0.000
H5	1.223	-1.021	0.897
H6	1.223	-1.021	-0.897
H7	0.046	1.246	-0.888
H8	0.046	1.246	0.888
H9	-1.384	-0.707	0.815
H10	-1.384	-0.707	-0.815

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4793	2.5690	3.5195	2.8653	2.8653	2.1018	2.1018	1.0336	1.0336
C2	1.4793		1.5449	2.2124	2.2038	2.2038	1.1122	1.1122	2.0570	2.0570
C3	2.5690	1.5449		1.1118	1.1117	1.1117	2.1843	2.1843	2.7544	2.7544
H4	3.5195	2.2124	1.1118		1.7946	1.7946	2.5364	2.5364	3.7683	3.7683
H5	2.8653	2.2038	1.1117	1.7946		1.7936	3.1164	2.5550	2.6273	3.1346
H6	2.8653	2.2038	1.1117	1.7946	1.7936		2.5550	3.1164	3.1346	2.6273
H7	2.1018	1.1122	2.1843	2.5364	3.1164	2.5550		1.7754	2.9596	2.4220
H8	2.1018	1.1122	2.1843	2.5364	2.5550	3.1164	1.7754		2.4220	2.9596
H9	1.0336	2.0570	2.7544	3.7683	2.6273	3.1346	2.9596	2.4220		1.6296
H10	1.0336	2.0570	2.7544	3.7683	3.1346	2.6273	2.4220	2.9596	1.6296

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.296		N1	C2	H7	107.555
N1	C2	H8	107.555		C2	N1	H9	108.585
C2	N1	H10	108.585		C2	C3	H4	111.734
C2	C3	H5	111.057		C2	C3	H6	111.057
C3	C2	H7	109.509		C3	C2	H8	109.509
H4	C3	H5	107.627		H4	C3	H6	107.627
H5	C3	H6	107.547		H7	C2	H8	105.902
H9	N1	H10	104.053

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.143
2	C	0.026
3	C	-0.001
4	H	-0.002
5	H	-0.000
6	H	-0.000
7	H	0.004
8	H	0.004
9	H	0.057
10	H	0.057

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

	x	y	z	Total
	0.719	-0.907	0.000	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.709 2.342 0.000 y 2.342 -20.425 0.000 z 0.000 0.000 -19.516

Traceless   x y z x -3.739 2.342 0.000 y 2.342 1.188 0.000 z 0.000 0.000 2.551

Polar 3z2-r2 5.102 x2-y2 -3.285 xy 2.342 xz 0.000 yz 0.000

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

	x	y	z
x	5.369	0.207	0.000
y	0.207	4.777	0.000
z	0.000	0.000	4.691

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-135.089728
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 BLYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/cc-pVDZ

A	B	C
1.04513	0.28482	0.25456

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability