All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-135.170725
Energy at 298.15K	-135.178901
Nuclear repulsion energy	82.496048

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/6-31G*

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'	3450	3305	2.96
2	A'	3101	2971	50.42
3	A'	3045	2917	37.77
4	A'	3032	2904	24.07
5	A'	1702	1630	19.88
6	A'	1535	1470	1.49
7	A'	1515	1451	0.00
8	A'	1435	1375	5.10
9	A'	1400	1341	18.55
10	A'	1168	1119	11.11
11	A'	1068	1023	27.45
12	A'	918	879	117.84
13	A'	875	838	65.99
14	A'	401	384	6.32
15	A"	3533	3385	1.53
16	A"	3105	2974	70.59
17	A"	3074	2945	4.58
18	A"	1525	1461	6.25
19	A"	1409	1350	0.00
20	A"	1287	1233	0.05
21	A"	1018	976	1.43
22	A"	784	751	1.09
23	A"	307	294	47.07
24	A"	261	250	8.55

Unscaled Zero Point Vibrational Energy (zpe) 20473.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 19613.4 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/6-31G*

A	B	C
1.06449	0.28960	0.25887

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.314	-0.079	0.000
C2	0.000	0.574	0.000
C3	1.217	-0.361	0.000
H4	2.158	0.204	0.000
H5	1.215	-1.008	0.886
H6	1.215	-1.008	-0.886
H7	0.041	1.233	-0.877
H8	0.041	1.233	0.877
H9	-1.388	-0.691	0.812
H10	-1.388	-0.691	-0.812

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4671	2.5461	3.4831	2.8363	2.8363	2.0795	2.0795	1.0200	1.0200
C2	1.4671		1.5345	2.1894	2.1833	2.1833	1.0975	1.0975	2.0462	2.0462
C3	2.5461	1.5345		1.0975	1.0977	1.0977	2.1659	2.1659	2.7481	2.7481
H4	3.4831	2.1894	1.0975		1.7730	1.7730	2.5119	2.5119	3.7459	3.7459
H5	2.8363	2.1833	1.0977	1.7730		1.7727	3.0840	2.5300	2.6231	3.1242
H6	2.8363	2.1833	1.0977	1.7730	1.7727		2.5300	3.0840	3.1242	2.6231
H7	2.0795	1.0975	2.1659	2.5119	3.0840	2.5300		1.7542	2.9320	2.3972
H8	2.0795	1.0975	2.1659	2.5119	2.5300	3.0840	1.7542		2.3972	2.9320
H9	1.0200	2.0462	2.7481	3.7459	2.6231	3.1242	2.9320	2.3972		1.6246
H10	1.0200	2.0462	2.7481	3.7459	3.1242	2.6231	2.3972	2.9320	1.6246

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.025		N1	C2	H7	107.482
N1	C2	H8	107.482		C2	N1	H9	109.402
C2	N1	H10	109.402		C2	C3	H4	111.499
C2	C3	H5	110.998		C2	C3	H6	110.998
C3	C2	H7	109.635		C3	C2	H8	109.635
H4	C3	H5	107.741		H4	C3	H6	107.741
H5	C3	H6	107.695		H7	C2	H8	106.106
H9	N1	H10	105.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.699
2	C	-0.137
3	C	-0.445
4	H	0.141
5	H	0.137
6	H	0.137
7	H	0.143
8	H	0.143
9	H	0.290
10	H	0.290

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

	x	y	z	Total
	0.975	-1.060	0.000	1.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.892 2.642 0.000 y 2.642 -20.055 0.000 z 0.000 0.000 -19.024

Traceless   x y z x -4.353 2.642 0.000 y 2.642 1.403 0.000 z 0.000 0.000 2.950

Polar 3z2-r2 5.899 x2-y2 -3.837 xy 2.642 xz 0.000 yz 0.000

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

	x	y	z
x	4.693	0.271	0.000
y	0.271	4.247	0.000
z	0.000	0.000	4.324

<r²> (average value of r²) Ų

<r2>	58.840
(<r2>)1/2	7.671

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-135.170050
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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*

A	B	C
1.06449	0.28960	0.25887

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability