All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-135.101825
Energy at 298.15K	-135.109903
Nuclear repulsion energy	81.921442

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/6-31G(2df,p)

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'	3348	3330	3.92
2	A'	3010	2994	48.91
3	A'	2949	2933	39.03
4	A'	2945	2929	23.15
5	A'	1626	1617	12.86
6	A'	1468	1460	0.56
7	A'	1447	1439	0.00
8	A'	1368	1360	1.51
9	A'	1344	1337	18.97
10	A'	1125	1119	10.33
11	A'	1013	1008	16.66
12	A'	892	887	103.64
13	A'	831	827	51.64
14	A'	387	385	4.73
15	A"	3420	3401	1.88
16	A"	3016	2999	59.04
17	A"	2976	2960	9.54
18	A"	1459	1451	4.61
19	A"	1360	1353	0.01
20	A"	1240	1233	0.08
21	A"	986	980	0.99
22	A"	760	756	1.03
23	A"	290	289	33.00
24	A"	248	247	8.35

Unscaled Zero Point Vibrational Energy (zpe) 19753.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19644.8 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/6-31G(2df,p)

A	B	C
1.05189	0.28512	0.25485

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.327	-0.079	0.000
C2	0.000	0.578	0.000
C3	1.226	-0.362	0.000
H4	2.172	0.207	0.000
H5	1.225	-1.013	0.891
H6	1.225	-1.013	-0.891
H7	0.041	1.240	-0.882
H8	0.041	1.240	0.882
H9	-1.387	-0.703	0.813
H10	-1.387	-0.703	-0.813

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4807	2.5690	3.5104	2.8599	2.8599	2.0955	2.0955	1.0266	1.0266
C2	1.4807		1.5452	2.2032	2.1967	2.1967	1.1040	1.1040	2.0555	2.0555
C3	2.5690	1.5452		1.1033	1.1032	1.1032	2.1794	2.1794	2.7580	2.7580
H4	3.5104	2.2032	1.1033		1.7824	1.7824	2.5268	2.5268	3.7620	3.7620
H5	2.8599	2.1967	1.1032	1.7824		1.7814	3.1018	2.5450	2.6315	3.1341
H6	2.8599	2.1967	1.1032	1.7824	1.7814		2.5450	3.1018	3.1341	2.6315
H7	2.0955	1.1040	2.1794	2.5268	3.1018	2.5450		1.7650	2.9479	2.4124
H8	2.0955	1.1040	2.1794	2.5268	2.5450	3.1018	1.7650		2.4124	2.9479
H9	1.0266	2.0555	2.7580	3.7620	2.6315	3.1341	2.9479	2.4124		1.6264
H10	1.0266	2.0555	2.7580	3.7620	3.1341	2.6315	2.4124	2.9479	1.6264

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.188		N1	C2	H7	107.439
N1	C2	H8	107.439		C2	N1	H9	108.778
C2	N1	H10	108.778		C2	C3	H4	111.492
C2	C3	H5	110.981		C2	C3	H6	110.981
C3	C2	H7	109.576		C3	C2	H8	109.576
H4	C3	H5	107.767		H4	C3	H6	107.767
H5	C3	H6	107.685		H7	C2	H8	106.137
H9	N1	H10	104.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.441
2	C	-0.096
3	C	-0.327
4	H	0.095
5	H	0.094
6	H	0.094
7	H	0.089
8	H	0.089
9	H	0.201
10	H	0.201

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

	x	y	z	Total
	0.823	-0.915	0.000	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.627 2.325 0.000 y 2.325 -20.178 0.000 z 0.000 0.000 -19.190

Traceless   x y z x -3.942 2.325 0.000 y 2.325 1.231 0.000 z 0.000 0.000 2.712

Polar 3z2-r2 5.424 x2-y2 -3.449 xy 2.325 xz 0.000 yz 0.000

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

	x	y	z
x	5.182	0.219	0.000
y	0.219	4.612	0.000
z	0.000	0.000	4.575

<r²> (average value of r²) Ų

<r2>	59.494
(<r2>)1/2	7.713

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-135.100869
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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)

A	B	C
1.05189	0.28512	0.25485

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability