All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-133.795680
Energy at 298.15K	-133.803898
HF Energy	-133.502596
Nuclear repulsion energy	81.763228

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 MP2/3-21G

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'	3419	3263	2.56
2	A'	3154	3010	33.92
3	A'	3100	2959	27.24
4	A'	3076	2936	14.89
5	A'	1761	1681	16.93
6	A'	1603	1530	2.57
7	A'	1586	1514	0.52
8	A'	1485	1417	4.10
9	A'	1430	1365	6.50
10	A'	1186	1132	13.90
11	A'	1038	991	1.18
12	A'	911	869	75.19
13	A'	799	763	169.99
14	A'	398	380	7.20
15	A"	3520	3360	1.70
16	A"	3160	3017	54.34
17	A"	3135	2992	0.08
18	A"	1601	1528	6.93
19	A"	1434	1369	0.20
20	A"	1336	1275	0.01
21	A"	1047	999	1.71
22	A"	802	766	1.13
23	A"	321	307	55.33
24	A"	268	256	10.23

Unscaled Zero Point Vibrational Energy (zpe) 20784.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 19839.1 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 MP2/3-21G

A	B	C
1.03704	0.28431	0.25379

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.322	-0.110	0.000
C2	0.000	0.590	0.000
C3	1.236	-0.349	0.000
H4	2.169	0.225	0.000
H5	1.222	-0.990	0.889
H6	1.222	-0.990	-0.889
H7	0.028	1.237	-0.883
H8	0.028	1.237	0.883
H9	-1.416	-0.699	0.833
H10	-1.416	-0.699	-0.833

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4959	2.5691	3.5068	2.8345	2.8345	2.1017	2.1017	1.0241	1.0241
C2	1.4959		1.5529	2.1995	2.1865	2.1865	1.0947	1.0947	2.0882	2.0882
C3	2.5691	1.5529		1.0957	1.0960	1.0960	2.1807	2.1807	2.8017	2.8017
H4	3.5068	2.1995	1.0957		1.7791	1.7791	2.5269	2.5269	3.7947	3.7947
H5	2.8345	2.1865	1.0960	1.7791		1.7784	3.0862	2.5268	2.6543	3.1634
H6	2.8345	2.1865	1.0960	1.7791	1.7784		2.5268	3.0862	3.1634	2.6543
H7	2.1017	1.0947	2.1807	2.5269	3.0862	2.5268		1.7655	2.9626	2.4160
H8	2.1017	1.0947	2.1807	2.5269	2.5268	3.0862	1.7655		2.4160	2.9626
H9	1.0241	2.0882	2.8017	3.7947	2.6543	3.1634	2.9626	2.4160		1.6653
H10	1.0241	2.0882	2.8017	3.7947	3.1634	2.6543	2.4160	2.9626	1.6653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.837		N1	C2	H7	107.429
N1	C2	H8	107.429		C2	N1	H9	110.518
C2	N1	H10	110.518		C2	C3	H4	111.115
C2	C3	H5	110.073		C2	C3	H6	110.073
C3	C2	H7	109.693		C3	C2	H8	109.693
H4	C3	H5	108.531		H4	C3	H6	108.531
H5	C3	H6	108.452		H7	C2	H8	107.486
H9	N1	H10	108.782

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.660			-1.055
2	C	-0.218			0.408
3	C	-0.552			-0.359
4	H	0.178			0.062
5	H	0.174			0.089
6	H	0.174			0.089
7	H	0.193			-0.005
8	H	0.193			-0.005
9	H	0.259			0.387
10	H	0.259			0.387

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

	x	y	z	Total
	1.035	-1.091	0.000	1.504
CHELPG
AIM
ESP	0.982	-1.116	0.000	1.486

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.464 2.795 0.000 y 2.795 -20.356 0.000 z 0.000 0.000 -19.389

Traceless   x y z x -4.591 2.795 0.000 y 2.795 1.570 0.000 z 0.000 0.000 3.021

Polar 3z2-r2 6.042 x2-y2 -4.108 xy 2.795 xz 0.000 yz 0.000

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

	x	y	z
x	4.446	-0.074	-0.078
y	-0.074	3.946	-0.245
z	-0.078	-0.245	3.561

<r²> (average value of r²) Ų

<r2>	59.888
(<r2>)1/2	7.739

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-133.794812
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 MP2/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G

A	B	C
1.03704	0.28431	0.25379

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability