All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-133.157868
Energy at 298.15K	-133.162042
HF Energy	-133.157868
Nuclear repulsion energy	65.003782

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 HSEh1PBE/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'	3496	3348	0.02
2	A'	3296	3157	2.95
3	A'	3183	3048	2.46
4	A'	3072	2942	44.10
5	A'	1510	1447	10.13
6	A'	1459	1397	2.92
7	A'	1361	1303	31.11
8	A'	1260	1207	8.46
9	A'	1120	1073	21.05
10	A'	993	951	10.90
11	A'	481	461	10.98
12	A"	1055	1011	0.18
13	A"	818	783	9.55
14	A"	678	649	91.50
15	A"	534	511	5.27

Unscaled Zero Point Vibrational Energy (zpe) 12157.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11643.3 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 HSEh1PBE/6-31G(2df,p)

A	B	C
2.10122	0.36828	0.31336

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

Geometric Data calculated at HSEh1PBE/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	-1.189	-0.135	0.000
H4	0.142	1.503	0.000
H5	2.140	0.063	0.000
H6	1.051	-1.456	0.000
H7	-1.903	0.595	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3953	1.3105	1.0969	2.1691	2.1458	1.9116
C2	1.3953		2.3512	2.1317	1.0834	1.0844	3.2032
N3	1.3105	2.3512		2.1108	3.3355	2.6005	1.0208
H4	1.0969	2.1317	2.1108		2.4631	3.0949	2.2378
H5	2.1691	1.0834	3.3355	2.4631		1.8686	4.0783
H6	2.1458	1.0844	2.6005	3.0949	1.8686		3.5959
H7	1.9116	3.2032	1.0208	2.2378	4.0783	3.5959

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.600		C1	C2	H6	119.316
C1	N3	H7	109.535		C2	C1	N3	120.639
C2	C1	H4	117.091		N3	C1	H4	122.271
H5	C2	H6	119.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.039
2	C	-0.298
3	N	-0.415
4	H	0.111
5	H	0.154
6	H	0.162
7	H	0.247

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

	x	y	z	Total
	1.040	1.494	0.000	1.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.567 -2.631 0.000 y -2.631 -17.338 0.000 z 0.000 0.000 -19.706

Traceless   x y z x 1.955 -2.631 0.000 y -2.631 0.798 0.000 z 0.000 0.000 -2.754

Polar 3z2-r2 -5.507 x2-y2 0.771 xy -2.631 xz 0.000 yz 0.000

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

	x	y	z
x	6.420	-0.442	0.000
y	-0.442	4.159	0.000
z	0.000	0.000	2.238

<r²> (average value of r²) Ų

<r2>	45.064
(<r2>)1/2	6.713

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-133.157719
Energy at 298.15K	-133.161885
HF Energy	-133.157719
Nuclear repulsion energy	65.024832

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 HSEh1PBE/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'	3444	3298	4.64
2	A'	3276	3137	6.39
3	A'	3165	3031	3.07
4	A'	3131	2999	21.12
5	A'	1495	1432	5.69
6	A'	1454	1392	2.64
7	A'	1393	1334	13.88
8	A'	1249	1196	30.43
9	A'	1150	1102	33.34
10	A'	986	944	0.79
11	A'	491	471	8.13
12	A"	1086	1040	39.59
13	A"	824	790	60.10
14	A"	690	661	6.70
15	A"	492	471	0.19

Unscaled Zero Point Vibrational Energy (zpe) 12163.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11648.6 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 HSEh1PBE/6-31G(2df,p)

A	B	C
1.97347	0.37092	0.31224

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

Geometric Data calculated at HSEh1PBE/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	1.527	0.000
H5	2.130	0.026	0.000
H6	1.014	-1.461	0.000
H7	-1.287	-0.958	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3963	1.3100	1.0929	2.1713	2.1611	1.9062
C2	1.3963		2.4193	2.1338	1.0842	1.0865	2.4804
N3	1.3100	2.4193		2.0388	3.3834	2.7334	1.0248
H4	1.0929	2.1338	2.0388		2.4704	3.1057	2.8806
H5	2.1713	1.0842	3.3834	2.4704		1.8590	3.5562
H6	2.1611	1.0865	2.7334	3.1057	1.8590		2.3556
H7	1.9062	2.4804	1.0248	2.8806	3.5562	2.3556

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.670		C1	C2	H6	120.496
C1	N3	H7	108.844		C2	C1	N3	126.721
C2	C1	H4	117.487		N3	C1	H4	115.792
H5	C2	H6	117.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.076
2	C	-0.336
3	N	-0.420
4	H	0.133
5	H	0.158
6	H	0.150
7	H	0.239

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

	x	y	z	Total
	2.056	-1.009	0.000	2.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.296 1.980 0.000 y 1.980 -15.997 0.000 z 0.000 0.000 -19.713

Traceless   x y z x -2.441 1.980 0.000 y 1.980 4.008 0.000 z 0.000 0.000 -1.567

Polar 3z2-r2 -3.134 x2-y2 -4.299 xy 1.980 xz 0.000 yz 0.000

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

	x	y	z
x	6.080	-0.095	0.000
y	-0.095	4.359	0.000
z	0.000	0.000	2.251

<r²> (average value of r²) Ų

<r2>	44.978
(<r2>)1/2	6.707