All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-135.231468
Energy at 298.15K	-135.239603
Nuclear repulsion energy	82.748785

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 B3LYP/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'	3476	3360	1.49
2	A'	3075	2972	50.64
3	A'	3024	2923	35.02
4	A'	3012	2912	23.70
5	A'	1662	1606	20.16
6	A'	1507	1457	2.17
7	A'	1488	1438	0.19
8	A'	1409	1362	6.44
9	A'	1383	1337	12.92
10	A'	1146	1108	9.47
11	A'	1055	1020	26.76
12	A'	894	864	50.21
13	A'	847	819	130.14
14	A'	401	388	6.19
15	A"	3552	3433	0.00
16	A"	3081	2978	62.39
17	A"	3047	2945	5.30
18	A"	1494	1444	7.24
19	A"	1390	1343	0.04
20	A"	1273	1230	0.08
21	A"	1008	974	0.75
22	A"	781	755	1.06
23	A"	283	273	27.23
24	A"	247	239	15.52

Unscaled Zero Point Vibrational Energy (zpe) 20267.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 19590.3 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 B3LYP/cc-pVTZ

A	B	C
1.07192	0.29095	0.26014

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.308	-0.086	0.000
C2	0.000	0.573	0.000
C3	1.216	-0.355	0.000
H4	2.150	0.211	0.000
H5	1.215	-0.999	0.882
H6	1.215	-0.999	-0.882
H7	0.039	1.229	-0.873
H8	0.039	1.229	0.873
H9	-1.399	-0.687	0.812
H10	-1.399	-0.687	-0.812

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4646	2.5382	3.4712	2.8248	2.8248	2.0751	2.0751	1.0138	1.0138
C2	1.4646		1.5293	2.1805	2.1739	2.1739	1.0925	1.0925	2.0501	2.0501
C3	2.5382	1.5293		1.0927	1.0924	1.0924	2.1573	2.1573	2.7581	2.7581
H4	3.4712	2.1805	1.0927		1.7657	1.7657	2.5006	2.5006	3.7503	3.7503
H5	2.8248	2.1739	1.0924	1.7657		1.7647	3.0702	2.5191	2.6340	3.1309
H6	2.8248	2.1739	1.0924	1.7657	1.7647		2.5191	3.0702	3.1309	2.6340
H7	2.0751	1.0925	2.1573	2.5006	3.0702	2.5191		1.7453	2.9284	2.3965
H8	2.0751	1.0925	2.1573	2.5006	2.5191	3.0702	1.7453		2.3965	2.9284
H9	1.0138	2.0501	2.7581	3.7503	2.6340	3.1309	2.9284	2.3965		1.6231
H10	1.0138	2.0501	2.7581	3.7503	3.1309	2.6340	2.3965	2.9284	1.6231

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.928		N1	C2	H7	107.597
N1	C2	H8	107.597		C2	N1	H9	110.292
C2	N1	H10	110.292		C2	C3	H4	111.440
C2	C3	H5	110.929		C2	C3	H6	110.929
C3	C2	H7	109.611		C3	C2	H8	109.611
H4	C3	H5	107.817		H4	C3	H6	107.817
H5	C3	H6	107.751		H7	C2	H8	106.025
H9	N1	H10	106.348

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.320			-0.933
2	C	-0.083			0.490
3	C	-0.281			-0.370
4	H	0.085			0.062
5	H	0.083			0.078
6	H	0.083			0.078
7	H	0.092			-0.033
8	H	0.092			-0.033
9	H	0.125			0.330
10	H	0.125			0.330

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

	x	y	z	Total
	0.837	-0.878	0.000	1.213
CHELPG
AIM
ESP	0.806	-0.894	0.000	1.204

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.013 2.504 0.000 y 2.504 -20.614 0.000 z 0.000 0.000 -19.344

Traceless   x y z x -4.034 2.504 0.000 y 2.504 1.064 0.000 z 0.000 0.000 2.970

Polar 3z2-r2 5.940 x2-y2 -3.399 xy 2.504 xz 0.000 yz 0.000

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

	x	y	z
x	5.819	-0.006	0.006
y	-0.006	5.141	-0.063
z	0.006	-0.063	4.760

<r²> (average value of r²) Ų

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-135.231210
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 B3LYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ

A	B	C
1.07192	0.29095	0.26014

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability