All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-135.234589
Energy at 298.15K	-135.242703
HF Energy	-135.234589
Nuclear repulsion energy	82.734447

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 B3LYPultrafine/aug-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'	3486	3373	1.95
2	A'	3073	2974	48.47
3	A'	3024	2925	31.49
4	A'	3011	2913	23.50
5	A'	1659	1605	21.59
6	A'	1505	1456	2.35
7	A'	1487	1438	0.33
8	A'	1406	1360	7.31
9	A'	1382	1337	12.85
10	A'	1141	1104	9.93
11	A'	1055	1021	26.76
12	A'	887	858	19.44
13	A'	826	799	145.77
14	A'	400	387	6.85
15	A"	3563	3447	0.85
16	A"	3080	2980	57.84
17	A"	3047	2948	4.34
18	A"	1493	1444	7.64
19	A"	1387	1342	0.07
20	A"	1270	1229	0.09
21	A"	1005	972	0.81
22	A"	778	753	0.99
23	A"	274	265	23.49
24	A"	249	240	18.85

Unscaled Zero Point Vibrational Energy (zpe) 20243.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 19585.3 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
1.07401	0.29036	0.25989

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.307	-0.089	0.000
C2	0.000	0.572	0.000
C3	1.219	-0.354	0.000
H4	2.151	0.217	0.000
H5	1.220	-0.997	0.883
H6	1.220	-0.997	-0.883
H7	0.041	1.227	-0.873
H8	0.041	1.227	0.873
H9	-1.420	-0.680	0.815
H10	-1.420	-0.680	-0.815

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4644	2.5401	3.4713	2.8270	2.8270	2.0760	2.0760	1.0130	1.0130
C2	1.4644		1.5309	2.1800	2.1749	2.1749	1.0920	1.0920	2.0610	2.0610
C3	2.5401	1.5309		1.0925	1.0921	1.0921	2.1563	2.1563	2.7819	2.7819
H4	3.4713	2.1800	1.0925		1.7658	1.7658	2.4967	2.4967	3.7712	3.7712
H5	2.8270	2.1749	1.0921	1.7658		1.7653	3.0690	2.5176	2.6608	3.1556
H6	2.8270	2.1749	1.0921	1.7658	1.7653		2.5176	3.0690	3.1556	2.6608
H7	2.0760	1.0920	2.1563	2.4967	3.0690	2.5176		1.7451	2.9358	2.4029
H8	2.0760	1.0920	2.1563	2.4967	2.5176	3.0690	1.7451		2.4029	2.9358
H9	1.0130	2.0610	2.7819	3.7712	2.6608	3.1556	2.9358	2.4029		1.6303
H10	1.0130	2.0610	2.7819	3.7712	3.1556	2.6608	2.4029	2.9358	1.6303

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.980		N1	C2	H7	107.711
N1	C2	H8	107.711		C2	N1	H9	111.286
C2	N1	H10	111.286		C2	C3	H4	111.298
C2	C3	H5	110.913		C2	C3	H6	110.913
C3	C2	H7	109.451		C3	C2	H8	109.451
H4	C3	H5	107.863		H4	C3	H6	107.863
H5	C3	H6	107.842		H7	C2	H8	106.074
H9	N1	H10	107.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.433
2	C	-0.018
3	C	-0.665
4	H	0.210
5	H	0.187
6	H	0.187
7	H	0.210
8	H	0.210
9	H	0.056
10	H	0.056

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

	x	y	z	Total
	0.935	-0.854	0.000	1.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.377 2.577 0.000 y 2.577 -20.855 0.000 z 0.000 0.000 -19.430

Traceless   x y z x -4.235 2.577 0.000 y 2.577 1.049 0.000 z 0.000 0.000 3.186

Polar 3z2-r2 6.372 x2-y2 -3.523 xy 2.577 xz 0.000 yz 0.000

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

	x	y	z
x	6.454	-0.056	0.000
y	-0.056	5.666	0.000
z	0.000	0.000	5.249

<r²> (average value of r²) Ų

<r2>	59.061
(<r2>)1/2	7.685

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-135.234597
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 B3LYPultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVTZ

A	B	C
1.07401	0.29036	0.25989

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability