All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-134.350846
Energy at 298.15K	-134.359076
HF Energy	-134.350846
Nuclear repulsion energy	82.173558

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 M06-2X/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'	3411	3230	0.32
2	A'	3151	2985	31.98
3	A'	3118	2954	18.40
4	A'	3083	2920	15.08
5	A'	1717	1626	22.27
6	A'	1573	1490	4.38
7	A'	1558	1476	0.96
8	A'	1466	1389	7.58
9	A'	1417	1342	5.78
10	A'	1173	1111	13.84
11	A'	1059	1003	9.50
12	A'	903	855	15.65
13	A'	725	686	267.72
14	A'	402	380	8.02
15	A"	3513	3328	0.02
16	A"	3177	3009	42.74
17	A"	3148	2982	0.48
18	A"	1572	1489	9.80
19	A"	1413	1339	0.09
20	A"	1307	1238	0.01
21	A"	1032	977	1.89
22	A"	811	768	1.97
23	A"	344	326	55.93
24	A"	289	274	8.78

Unscaled Zero Point Vibrational Energy (zpe) 20680.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19588.2 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 M06-2X/3-21G*

A	B	C
1.04181	0.28868	0.25758

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.305	-0.107	0.000
C2	0.000	0.588	0.000
C3	1.226	-0.352	0.000
H4	2.162	0.215	0.000
H5	1.209	-0.994	0.888
H6	1.209	-0.994	-0.888
H7	0.032	1.237	-0.881
H8	0.032	1.237	0.881
H9	-1.434	-0.681	0.837
H10	-1.434	-0.681	-0.837

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4783	2.5423	3.4814	2.8095	2.8095	2.0903	2.0903	1.0232	1.0232
C2	1.4783		1.5450	2.1937	2.1800	2.1800	1.0943	1.0943	2.0897	2.0897
C3	2.5423	1.5450		1.0946	1.0955	1.0955	2.1739	2.1739	2.8077	2.8077
H4	3.4814	2.1937	1.0946		1.7769	1.7769	2.5208	2.5208	3.7990	3.7990
H5	2.8095	2.1800	1.0955	1.7769		1.7759	3.0803	2.5221	2.6620	3.1718
H6	2.8095	2.1800	1.0955	1.7769	1.7759		2.5221	3.0803	3.1718	2.6620
H7	2.0903	1.0943	2.1739	2.5208	3.0803	2.5221		1.7612	2.9628	2.4143
H8	2.0903	1.0943	2.1739	2.5208	2.5221	3.0803	1.7612		2.4143	2.9628
H9	1.0232	2.0897	2.8077	3.7990	2.6620	3.1718	2.9628	2.4143		1.6748
H10	1.0232	2.0897	2.8077	3.7990	3.1718	2.6620	2.4143	2.9628	1.6748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	114.455		N1	C2	H7	107.749
N1	C2	H8	107.749		C2	N1	H9	112.030
C2	N1	H10	112.030		C2	C3	H4	111.275
C2	C3	H5	110.138		C2	C3	H6	110.138
C3	C2	H7	109.727		C3	C2	H8	109.727
H4	C3	H5	108.455		H4	C3	H6	108.455
H5	C3	H6	108.302		H7	C2	H8	107.162
H9	N1	H10	109.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.683
2	C	-0.254
3	C	-0.589
4	H	0.191
5	H	0.188
6	H	0.188
7	H	0.210
8	H	0.210
9	H	0.269
10	H	0.269

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

	x	y	z	Total
	0.950	-1.078	0.000	1.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.777 2.833 0.000 y 2.833 -19.981 0.000 z 0.000 0.000 -18.905

Traceless   x y z x -4.333 2.833 0.000 y 2.833 1.360 0.000 z 0.000 0.000 2.974

Polar 3z2-r2 5.947 x2-y2 -3.795 xy 2.833 xz 0.000 yz 0.000

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

	x	y	z
x	4.207	0.354	0.000
y	0.354	3.778	0.000
z	0.000	0.000	4.008

<r²> (average value of r²) Ų

<r2>	59.126
(<r2>)1/2	7.689

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-134.349865
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 M06-2X/3-21G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G*

A	B	C
1.04181	0.28868	0.25758

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability