All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-132.465422
Energy at 298.15K	-132.469680
HF Energy	-132.465422
Nuclear repulsion energy	64.974111

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/6-31G*

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'	3709	3332	1.62
2	A'	3444	3095	9.46
3	A'	3343	3003	8.34
4	A'	3283	2950	43.32
5	A'	1645	1478	11.29
6	A'	1575	1415	8.34
7	A'	1439	1293	30.00
8	A'	1280	1150	11.95
9	A'	1182	1062	26.15
10	A'	1064	956	3.76
11	A'	516	464	11.99
12	A"	1071	962	0.03
13	A"	817	734	15.70
14	A"	720	647	121.84
15	A"	564	507	9.53

Unscaled Zero Point Vibrational Energy (zpe) 12825.6 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 11523.8 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 HF/6-31G*

A	B	C
2.10949	0.36601	0.31189

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.419	0.000
C2	1.157	-0.362	0.000
N3	-1.193	-0.149	0.000
H4	0.110	1.495	0.000
H5	2.134	0.086	0.000
H6	1.079	-1.432	0.000
H7	-1.915	0.552	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3961	1.3216	1.0820	2.1595	2.1430	1.9199
C2	1.3961		2.3602	2.1321	1.0739	1.0737	3.2057
N3	1.3216	2.3602		2.0984	3.3352	2.6095	1.0067
H4	1.0820	2.1321	2.0984		2.4662	3.0841	2.2341
H5	2.1595	1.0739	3.3352	2.4662		1.8487	4.0757
H6	2.1430	1.0737	2.6095	3.0841	1.8487		3.5923
H7	1.9199	3.2057	1.0067	2.2341	4.0757	3.5923

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.377		C1	C2	H6	119.809
C1	N3	H7	110.362		C2	C1	N3	120.535
C2	C1	H4	118.163		N3	C1	H4	121.302
H5	C2	H6	118.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.019
2	C	-0.356
3	N	-0.552
4	H	0.170
5	H	0.185
6	H	0.204
7	H	0.331

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

	x	y	z	Total
	0.818	1.768	0.000	1.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.691 -2.972 0.000 y -2.972 -17.748 0.000 z 0.000 0.000 -20.066

Traceless   x y z x 2.216 -2.972 0.000 y -2.972 0.631 0.000 z 0.000 0.000 -2.847

Polar 3z2-r2 -5.693 x2-y2 1.057 xy -2.972 xz 0.000 yz 0.000

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

	x	y	z
x	5.524	-0.285	0.000
y	-0.285	3.696	0.000
z	0.000	0.000	1.722

<r²> (average value of r²) Ų

<r2>	45.343
(<r2>)1/2	6.734

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-132.464831
Energy at 298.15K	-132.469094
HF Energy	-132.464831
Nuclear repulsion energy	65.000676

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/6-31G*

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'	3675	3302	4.39
2	A'	3428	3080	14.69
3	A'	3342	3002	17.95
4	A'	3326	2989	14.27
5	A'	1636	1470	4.09
6	A'	1572	1413	3.24
7	A'	1439	1293	48.62
8	A'	1282	1152	7.57
9	A'	1203	1081	32.75
10	A'	1052	946	1.08
11	A'	524	471	10.84
12	A"	1101	989	55.15
13	A"	823	739	79.30
14	A"	723	649	12.06
15	A"	552	496	0.25

Unscaled Zero Point Vibrational Energy (zpe) 12838.5 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 11535.4 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 HF/6-31G*

A	B	C
1.96354	0.36995	0.31130

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	1.131	-0.368	0.000
N3	-1.257	0.045	0.000
H4	0.144	1.523	0.000
H5	2.120	0.049	0.000
H6	1.039	-1.440	0.000
H7	-1.292	-0.964	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3978	1.3216	1.0780	2.1587	2.1604	1.9180
C2	1.3978		2.4226	2.1323	1.0738	1.0761	2.4945
N3	1.3216	2.4226		2.0361	3.3769	2.7339	1.0090
H4	1.0780	2.1323	2.0361		2.4653	3.0948	2.8710
H5	2.1587	1.0738	3.3769	2.4653		1.8401	3.5591
H6	2.1604	1.0761	2.7339	3.0948	1.8401		2.3789
H7	1.9180	2.4945	1.0090	2.8710	3.5591	2.3789

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.152		C1	C2	H6	121.133
C1	N3	H7	110.041		C2	C1	N3	125.936
C2	C1	H4	118.341		N3	C1	H4	115.723
H5	C2	H6	117.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.043
2	C	-0.387
3	N	-0.554
4	H	0.192
5	H	0.194
6	H	0.186
7	H	0.327

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

	x	y	z	Total
	2.047	-1.134	0.000	2.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.027 2.252 0.000 y 2.252 -16.137 0.000 z 0.000 0.000 -20.072

Traceless   x y z x -2.922 2.252 0.000 y 2.252 4.413 0.000 z 0.000 0.000 -1.490

Polar 3z2-r2 -2.980 x2-y2 -4.890 xy 2.252 xz 0.000 yz 0.000

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

	x	y	z
x	5.170	0.012	0.000
y	0.012	3.904	0.000
z	0.000	0.000	1.731

<r²> (average value of r²) Ų

<r2>	45.290
(<r2>)1/2	6.730