All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-132.512733
Energy at 298.15K	-132.517010
HF Energy	-132.512733
Nuclear repulsion energy	65.093566

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/TZVP

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'	3695	3357	0.20
2	A'	3402	3091	6.95
3	A'	3297	2996	7.02
4	A'	3245	2949	35.23
5	A'	1623	1475	12.08
6	A'	1559	1417	9.40
7	A'	1421	1291	24.62
8	A'	1258	1143	13.63
9	A'	1166	1059	20.53
10	A'	1057	960	2.94
11	A'	519	471	12.39
12	A"	1068	971	1.12
13	A"	829	753	18.90
14	A"	716	651	118.13
15	A"	563	512	11.45

Unscaled Zero Point Vibrational Energy (zpe) 12708.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11547.1 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/TZVP

A	B	C
2.12303	0.36710	0.31298

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.416	0.000
C2	1.156	-0.359	0.000
N3	-1.191	-0.150	0.000
H4	0.105	1.492	0.000
H5	2.129	0.094	0.000
H6	1.081	-1.430	0.000
H7	-1.913	0.550	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3921	1.3189	1.0814	2.1531	2.1397	1.9177
C2	1.3921		2.3568	2.1294	1.0732	1.0734	3.2010
N3	1.3189	2.3568		2.0920	3.3291	2.6086	1.0050
H4	1.0814	2.1294	2.0920		2.4601	3.0814	2.2273
H5	2.1531	1.0732	3.3291	2.4601		1.8495	4.0675
H6	2.1397	1.0734	2.6086	3.0814	1.8495		3.5897
H7	1.9177	3.2010	1.0050	2.2273	4.0675	3.5897

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.156		C1	C2	H6	119.857
C1	N3	H7	110.498		C2	C1	N3	120.741
C2	C1	H4	118.287		N3	C1	H4	120.972
H5	C2	H6	118.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.117
2	C	-0.154
3	N	-0.195
4	H	0.077
5	H	0.108
6	H	0.116
7	H	0.165

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

	x	y	z	Total
	0.824	1.792	0.000	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.919 -3.023 0.000 y -3.023 -17.997 0.000 z 0.000 0.000 -20.464

Traceless   x y z x 2.311 -3.023 0.000 y -3.023 0.695 0.000 z 0.000 0.000 -3.006

Polar 3z2-r2 -6.012 x2-y2 1.078 xy -3.023 xz 0.000 yz 0.000

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

	x	y	z
x	5.943	-0.258	0.000
y	-0.258	4.068	0.000
z	0.000	0.000	2.818

<r²> (average value of r²) Ų

<r2>	45.411
(<r2>)1/2	6.739

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-132.511707
Energy at 298.15K	-132.515984
HF Energy	-132.511707
Nuclear repulsion energy	65.132137

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/TZVP

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'	3663	3328	1.06
2	A'	3387	3078	11.72
3	A'	3296	2994	15.88
4	A'	3283	2983	10.39
5	A'	1615	1467	5.16
6	A'	1558	1416	1.86
7	A'	1422	1292	40.05
8	A'	1254	1140	7.47
9	A'	1187	1078	31.72
10	A'	1045	949	1.13
11	A'	525	477	10.80
12	A"	1090	991	65.01
13	A"	824	749	71.17
14	A"	719	653	12.32
15	A"	552	502	0.10

Unscaled Zero Point Vibrational Energy (zpe) 12709.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11548.1 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/TZVP

A	B	C
1.96561	0.37207	0.31285

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	1.128	-0.365	0.000
N3	-1.253	0.042	0.000
H4	0.143	1.522	0.000
H5	2.115	0.055	0.000
H6	1.036	-1.437	0.000
H7	-1.289	-0.965	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3938	1.3191	1.0778	2.1526	2.1558	1.9164
C2	1.3938		2.4157	2.1287	1.0732	1.0756	2.4898
N3	1.3191	2.4157		2.0347	3.3686	2.7254	1.0073
H4	1.0778	2.1287	2.0347		2.4580	3.0906	2.8694
H5	2.1526	1.0732	3.3686	2.4580		1.8413	3.5534
H6	2.1558	1.0756	2.7254	3.0906	1.8413		2.3722
H7	1.9164	2.4898	1.0073	2.8694	3.5534	2.3722

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	120.967		C1	C2	H6	121.084
C1	N3	H7	110.202		C2	C1	N3	125.832
C2	C1	H4	118.354		N3	C1	H4	115.814
H5	C2	H6	117.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.077
2	C	-0.203
3	N	-0.196
4	H	0.100
5	H	0.112
6	H	0.112
7	H	0.151

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

	x	y	z	Total
	2.067	-1.144	0.000	2.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.330 2.317 0.000 y 2.317 -16.296 0.000 z 0.000 0.000 -20.441

Traceless   x y z x -2.962 2.317 0.000 y 2.317 4.590 0.000 z 0.000 0.000 -1.628

Polar 3z2-r2 -3.255 x2-y2 -5.034 xy 2.317 xz 0.000 yz 0.000

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

	x	y	z
x	5.699	-0.100	0.000
y	-0.100	4.190	0.000
z	0.000	0.000	2.821

<r²> (average value of r²) Ų

<r2>	45.307
(<r2>)1/2	6.731