All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-133.174551
Energy at 298.15K	-133.178734
HF Energy	-133.174551
Nuclear repulsion energy	65.032824

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/6-311G*

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'	3489	3348	1.30
2	A'	3285	3152	6.75
3	A'	3173	3045	5.10
4	A'	3063	2939	58.18
5	A'	1530	1468	10.56
6	A'	1469	1410	4.09
7	A'	1375	1320	39.49
8	A'	1266	1215	6.79
9	A'	1127	1081	22.39
10	A'	1003	962	9.47
11	A'	491	471	12.34
12	A"	1056	1013	0.01
13	A"	807	774	10.37
14	A"	685	657	122.34
15	A"	532	510	7.50

Unscaled Zero Point Vibrational Energy (zpe) 12174.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 11682.9 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/6-311G*

A	B	C
2.10092	0.36876	0.31370

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.416	0.000
C2	1.149	-0.376	0.000
N3	-1.188	-0.134	0.000
H4	0.141	1.504	0.000
H5	2.141	0.058	0.000
H6	1.046	-1.456	0.000
H7	-1.904	0.593	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3956	1.3091	1.0971	2.1707	2.1441	1.9122
C2	1.3956		2.3493	2.1337	1.0833	1.0841	3.2029
N3	1.3091	2.3493		2.1090	3.3346	2.5956	1.0200
H4	1.0971	2.1337	2.1090		2.4682	3.0951	2.2386
H5	2.1707	1.0833	3.3346	2.4682		1.8686	4.0802
H6	2.1441	1.0841	2.5956	3.0951	1.8686		3.5913
H7	1.9122	3.2029	1.0200	2.2386	4.0802	3.5913

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.740		C1	C2	H6	119.153
C1	N3	H7	109.747		C2	C1	N3	120.561
C2	C1	H4	117.238		N3	C1	H4	122.201
H5	C2	H6	119.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.075
2	C	-0.410
3	N	-0.463
4	H	0.191
5	H	0.229
6	H	0.240
7	H	0.287

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

	x	y	z	Total
	1.011	1.656	0.000	1.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.711 -2.872 0.000 y -2.872 -17.614 0.000 z 0.000 0.000 -20.297

Traceless   x y z x 2.244 -2.872 0.000 y -2.872 0.890 0.000 z 0.000 0.000 -3.135

Polar 3z2-r2 -6.269 x2-y2 0.903 xy -2.872 xz 0.000 yz 0.000

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

	x	y	z
x	6.493	-0.420	0.000
y	-0.420	4.237	0.000
z	0.000	0.000	2.231

<r²> (average value of r²) Ų

<r2>	45.243
(<r2>)1/2	6.726

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-133.173762
Energy at 298.15K	-133.177927
HF Energy	-133.173762
Nuclear repulsion energy	65.017816

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/6-311G*

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'	3430	3291	11.84
2	A'	3264	3132	12.05
3	A'	3156	3029	6.06
4	A'	3129	3002	26.75
5	A'	1510	1449	6.61
6	A'	1466	1407	4.35
7	A'	1396	1340	14.33
8	A'	1257	1206	37.16
9	A'	1153	1107	29.53
10	A'	993	952	0.85
11	A'	496	476	8.68
12	A"	1084	1040	59.74
13	A"	818	785	76.09
14	A"	684	656	4.14
15	A"	491	472	0.14

Unscaled Zero Point Vibrational Energy (zpe) 12162.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 11671.3 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/6-311G*

A	B	C
1.97742	0.37040	0.31196

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
C2	1.125	-0.381	0.000
N3	-1.253	0.068	0.000
H4	0.164	1.526	0.000
H5	2.129	0.027	0.000
H6	1.020	-1.463	0.000
H7	-1.296	-0.956	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3971	1.3090	1.0924	2.1704	2.1649	1.9093
C2	1.3971		2.4204	2.1362	1.0839	1.0866	2.4883
N3	1.3090	2.4204		2.0339	3.3827	2.7406	1.0245
H4	1.0924	2.1362	2.0339		2.4719	3.1094	2.8799
H5	2.1704	1.0839	3.3827	2.4719		1.8573	3.5634
H6	2.1649	1.0866	2.7406	3.1094	1.8573		2.3709
H7	1.9093	2.4883	1.0245	2.8799	3.5634	2.3709

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.531		C1	C2	H6	120.792
C1	N3	H7	109.207		C2	C1	N3	126.842
C2	C1	H4	117.684		N3	C1	H4	115.474
H5	C2	H6	117.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.053
2	C	-0.453
3	N	-0.456
4	H	0.221
5	H	0.232
6	H	0.232
7	H	0.276

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

	x	y	z	Total
	2.134	-1.121	0.000	2.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.797 2.209 0.000 y 2.209 -16.137 0.000 z 0.000 0.000 -20.298

Traceless   x y z x -2.579 2.209 0.000 y 2.209 4.410 0.000 z 0.000 0.000 -1.831

Polar 3z2-r2 -3.662 x2-y2 -4.660 xy 2.209 xz 0.000 yz 0.000

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

	x	y	z
x	6.236	-0.155	0.000
y	-0.155	4.351	0.000
z	0.000	0.000	2.246

<r²> (average value of r²) Ų

<r2>	45.272
(<r2>)1/2	6.728