All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-131.720608
Energy at 298.15K	-131.724907
HF Energy	-131.720608
Nuclear repulsion energy	64.728393

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 HF/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'	3551	3216	4.49
2	A'	3427	3103	6.54
3	A'	3325	3011	5.68
4	A'	3270	2962	32.29
5	A'	1640	1485	8.43
6	A'	1586	1436	12.07
7	A'	1406	1273	44.44
8	A'	1221	1106	4.20
9	A'	1177	1066	33.66
10	A'	1048	949	5.28
11	A'	518	469	13.31
12	A"	1075	973	1.04
13	A"	877	794	37.49
14	A"	721	653	121.55
15	A"	586	531	24.44

Unscaled Zero Point Vibrational Energy (zpe) 12713.7 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 11513.6 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 HF/3-21G

A	B	C
2.09021	0.36406	0.31005

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.425	0.000
C2	1.168	-0.319	0.000
N3	-1.194	-0.194	0.000
H4	0.080	1.500	0.000
H5	2.131	0.150	0.000
H6	1.110	-1.389	0.000
H7	-1.970	0.463	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3846	1.3445	1.0780	2.1484	2.1266	1.9704
C2	1.3846		2.3651	2.1193	1.0716	1.0715	3.2338
N3	1.3445	2.3651		2.1191	3.3426	2.5959	1.0164
H4	1.0780	2.1193	2.1191		2.4547	3.0670	2.2976
H5	2.1484	1.0716	3.3426	2.4547		1.8474	4.1128
H6	2.1266	1.0715	2.5959	3.0670	1.8474		3.5941
H7	1.9704	3.2338	1.0164	2.2976	4.1128	3.5941

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.497		C1	C2	H6	119.415
C1	N3	H7	112.409		C2	C1	N3	120.126
C2	C1	H4	118.231		N3	C1	H4	121.643
H5	C2	H6	119.089

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.014
2	C	-0.390
3	N	-0.550
4	H	0.215
5	H	0.216
6	H	0.241
7	H	0.283

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

	x	y	z	Total
	0.616	1.866	0.000	1.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.358 -3.022 0.000 y -3.022 -18.115 0.000 z 0.000 0.000 -20.292

Traceless   x y z x 2.846 -3.022 0.000 y -3.022 0.209 0.000 z 0.000 0.000 -3.055

Polar 3z2-r2 -6.110 x2-y2 1.758 xy -3.022 xz 0.000 yz 0.000

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

	x	y	z
x	5.097	-0.334	0.000
y	-0.334	3.371	0.000
z	0.000	0.000	1.337

<r²> (average value of r²) Ų

<r2>	45.595
(<r2>)1/2	6.752

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-131.720795
Energy at 298.15K	-131.725102
HF Energy	-131.720795
Nuclear repulsion energy	64.687173

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 HF/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'	3515	3183	10.83
2	A'	3408	3086	10.51
3	A'	3338	3023	13.06
4	A'	3308	2996	8.27
5	A'	1641	1486	5.91
6	A'	1560	1413	5.02
7	A'	1441	1305	55.66
8	A'	1229	1113	1.26
9	A'	1185	1073	48.07
10	A'	1040	942	0.29
11	A'	525	476	10.67
12	A"	1099	995	55.82
13	A"	882	799	86.92
14	A"	725	657	31.16
15	A"	578	524	0.46

Unscaled Zero Point Vibrational Energy (zpe) 12737.6 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 11535.1 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 HF/3-21G

A	B	C
1.96593	0.36507	0.30790

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	1.146	-0.329	0.000
N3	-1.268	0.006	0.000
H4	0.108	1.519	0.000
H5	2.118	0.121	0.000
H6	1.094	-1.402	0.000
H7	-1.318	-1.013	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3863	1.3442	1.0731	2.1441	2.1522	1.9700
C2	1.3863		2.4368	2.1197	1.0716	1.0742	2.5566
N3	1.3442	2.4368		2.0456	3.3884	2.7495	1.0195
H4	1.0731	2.1197	2.0456		2.4491	3.0831	2.9058
H5	2.1441	1.0716	3.3884	2.4491		1.8353	3.6183
H6	2.1522	1.0742	2.7495	3.0831	1.8353		2.4429
H7	1.9700	2.5566	1.0195	2.9058	3.6183	2.4429

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	120.919		C1	C2	H6	121.504
C1	N3	H7	112.179		C2	C1	N3	126.351
C2	C1	H4	118.501		N3	C1	H4	115.148
H5	C2	H6	117.577

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.005
2	C	-0.423
3	N	-0.551
4	H	0.247
5	H	0.226
6	H	0.217
7	H	0.280

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

	x	y	z	Total
	2.025	-1.198	0.000	2.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.289 2.305 0.000 y 2.305 -16.087 0.000 z 0.000 0.000 -20.308

Traceless   x y z x -3.092 2.305 0.000 y 2.305 4.712 0.000 z 0.000 0.000 -1.620

Polar 3z2-r2 -3.240 x2-y2 -5.202 xy 2.305 xz 0.000 yz 0.000

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

	x	y	z
x	4.610	0.083	0.000
y	0.083	3.680	0.000
z	0.000	0.000	1.326

<r²> (average value of r²) Ų

<r2>	45.760
(<r2>)1/2	6.765