All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-133.273993
Energy at 298.15K	-133.278170
HF Energy	-133.273993
Nuclear repulsion energy	65.023507

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 mPW1PW91/6-31G(2df,p)

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'	3501	3343	0.03
2	A'	3301	3152	3.01
3	A'	3188	3044	2.66
4	A'	3079	2939	43.76
5	A'	1514	1446	10.27
6	A'	1463	1397	3.06
7	A'	1364	1302	31.07
8	A'	1262	1205	8.58
9	A'	1120	1069	20.57
10	A'	996	951	10.54
11	A'	482	460	11.10
12	A"	1057	1009	0.17
13	A"	819	782	9.45
14	A"	679	648	92.84
15	A"	533	509	5.06

Unscaled Zero Point Vibrational Energy (zpe) 12179.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 11627.4 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 mPW1PW91/6-31G(2df,p)

A	B	C
2.10437	0.36828	0.31343

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.415	0.000
C2	1.149	-0.376	0.000
N3	-1.190	-0.135	0.000
H4	0.141	1.502	0.000
H5	2.139	0.063	0.000
H6	1.052	-1.455	0.000
H7	-1.902	0.595	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3953	1.3104	1.0955	2.1678	2.1455	1.9108
C2	1.3953		2.3514	2.1308	1.0822	1.0832	3.2024
N3	1.3104	2.3514		2.1090	3.3343	2.6015	1.0199
H4	1.0955	2.1308	2.1090		2.4618	3.0932	2.2358
H5	2.1678	1.0822	3.3343	2.4618		1.8662	4.0762
H6	2.1455	1.0832	2.6015	3.0932	1.8662		3.5958
H7	1.9108	3.2024	1.0199	2.2358	4.0762	3.5958

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.572		C1	C2	H6	119.384
C1	N3	H7	109.533		C2	C1	N3	120.664
C2	C1	H4	117.116		N3	C1	H4	122.220
H5	C2	H6	119.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.036
2	C	-0.303
3	N	-0.420
4	H	0.115
5	H	0.157
6	H	0.165
7	H	0.249

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

	x	y	z	Total
	1.050	1.501	0.000	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.524 -2.642 0.000 y -2.642 -17.274 0.000 z 0.000 0.000 -19.668

Traceless   x y z x 1.947 -2.642 0.000 y -2.642 0.822 0.000 z 0.000 0.000 -2.770

Polar 3z2-r2 -5.539 x2-y2 0.750 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	6.402	-0.439	0.000
y	-0.439	4.135	0.000
z	0.000	0.000	2.239

<r²> (average value of r²) Ų

<r2>	45.021
(<r2>)1/2	6.710

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-133.273772
Energy at 298.15K	-133.277939
HF Energy	-133.273772
Nuclear repulsion energy	65.043928

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 mPW1PW91/6-31G(2df,p)

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'	3452	3296	4.34
2	A'	3281	3132	6.43
3	A'	3171	3028	3.17
4	A'	3138	2995	21.20
5	A'	1500	1432	5.61
6	A'	1457	1391	2.50
7	A'	1395	1332	14.18
8	A'	1249	1193	30.73
9	A'	1150	1098	32.87
10	A'	989	944	0.79
11	A'	491	469	8.13
12	A"	1088	1039	40.10
13	A"	826	788	60.74
14	A"	690	659	6.65
15	A"	492	469	0.16

Unscaled Zero Point Vibrational Energy (zpe) 12183.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 11631.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
1.97638	0.37090	0.31230

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
C2	1.125	-0.380	0.000
N3	-1.253	0.066	0.000
H4	0.168	1.526	0.000
H5	2.129	0.026	0.000
H6	1.016	-1.460	0.000
H7	-1.289	-0.957	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3963	1.3099	1.0916	2.1698	2.1608	1.9060
C2	1.3963		2.4194	2.1326	1.0830	1.0853	2.4815
N3	1.3099	2.4194		2.0374	3.3820	2.7343	1.0237
H4	1.0916	2.1326	2.0374		2.4683	3.1038	2.8787
H5	2.1698	1.0830	3.3820	2.4683		1.8567	3.5560
H6	2.1608	1.0853	2.7343	3.1038	1.8567		2.3586
H7	1.9060	2.4815	1.0237	2.8787	3.5560	2.3586

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.622		C1	C2	H6	120.572
C1	N3	H7	108.913		C2	C1	N3	126.739
C2	C1	H4	117.486		N3	C1	H4	115.775
H5	C2	H6	117.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.074
2	C	-0.341
3	N	-0.426
4	H	0.137
5	H	0.161
6	H	0.153
7	H	0.242

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

	x	y	z	Total
	2.065	-1.013	0.000	2.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.249 1.988 0.000 y 1.988 -15.933 0.000 z 0.000 0.000 -19.675

Traceless   x y z x -2.445 1.988 0.000 y 1.988 4.029 0.000 z 0.000 0.000 -1.584

Polar 3z2-r2 -3.168 x2-y2 -4.316 xy 1.988 xz 0.000 yz 0.000

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

	x	y	z
x	6.066	-0.098	0.000
y	-0.098	4.332	0.000
z	0.000	0.000	2.251

<r²> (average value of r²) Ų

<r2>	44.938
(<r2>)1/2	6.704