All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-132.410271
Energy at 298.15K	-132.414583
HF Energy	-132.410271
Nuclear repulsion energy	64.732208

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'	3668	3312	2.41
2	A'	3440	3106	10.00
3	A'	3332	3009	8.43
4	A'	3282	2963	36.01
5	A'	1657	1496	10.61
6	A'	1592	1437	7.96
7	A'	1413	1276	38.13
8	A'	1298	1172	0.35
9	A'	1192	1076	44.54
10	A'	1074	969	4.53
11	A'	526	475	14.23
12	A"	1080	975	0.31
13	A"	879	794	32.53
14	A"	732	661	149.05
15	A"	579	523	15.80

Unscaled Zero Point Vibrational Energy (zpe) 12871.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11621.8 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
2.10451	0.36273	0.30940

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	0.423	0.000
C2	1.169	-0.331	0.000
N3	-1.195	-0.179	0.000
H4	0.080	1.499	0.000
H5	2.135	0.134	0.000
H6	1.110	-1.401	0.000
H7	-1.973	0.463	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3908	1.3382	1.0787	2.1546	2.1360	1.9733
C2	1.3908		2.3684	2.1290	1.0723	1.0722	3.2402
N3	1.3382	2.3684		2.1077	3.3447	2.6094	1.0085
H4	1.0787	2.1290	2.1077		2.4668	3.0779	2.3000
H5	2.1546	1.0723	3.3447	2.4668		1.8458	4.1211
H6	2.1360	1.0722	2.6094	3.0779	1.8458		3.6030
H7	1.9733	3.2402	1.0085	2.3000	4.1211	3.6030

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.487		C1	C2	H6	119.721
C1	N3	H7	113.733		C2	C1	N3	120.416
C2	C1	H4	118.561		N3	C1	H4	121.023
H5	C2	H6	118.792

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	-0.001
2	C	-0.298
3	N	-0.523
4	H	0.172
5	H	0.167
6	H	0.190
7	H	0.293

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

	x	y	z	Total
	0.723	2.006	0.000	2.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.456 -3.250 0.000 y -3.250 -18.312 0.000 z 0.000 0.000 -20.222

Traceless   x y z x 2.811 -3.250 0.000 y -3.250 0.027 0.000 z 0.000 0.000 -2.838

Polar 3z2-r2 -5.676 x2-y2 1.856 xy -3.250 xz 0.000 yz 0.000

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

	x	y	z
x	5.390	-0.259	0.000
y	-0.259	3.598	0.000
z	0.000	0.000	1.581

<r²> (average value of r²) Ų

<r2>	45.727
(<r2>)1/2	6.762

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-132.409311
Energy at 298.15K	-132.413618
HF Energy	-132.409311
Nuclear repulsion energy	64.685991

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'	3625	3273	7.11
2	A'	3422	3090	16.58
3	A'	3359	3033	14.78
4	A'	3314	2992	9.92
5	A'	1641	1481	5.35
6	A'	1574	1421	2.47
7	A'	1436	1297	44.23
8	A'	1297	1171	2.07
9	A'	1207	1090	56.05
10	A'	1062	959	1.02
11	A'	525	474	12.28
12	A"	1096	989	64.12
13	A"	881	795	92.05
14	A"	733	662	35.77
15	A"	568	512	0.23

Unscaled Zero Point Vibrational Energy (zpe) 12869.3 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11619.7 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
1.95538	0.36531	0.30780

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	0.455	0.000
C2	1.145	-0.339	0.000
N3	-1.264	0.012	0.000
H4	0.108	1.523	0.000
H5	2.123	0.100	0.000
H6	1.084	-1.412	0.000
H7	-1.339	-0.996	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3934	1.3392	1.0733	2.1527	2.1589	1.9747
C2	1.3934		2.4345	2.1312	1.0722	1.0750	2.5697
N3	1.3392	2.4345		2.0405	3.3883	2.7460	1.0114
H4	1.0733	2.1312	2.0405		2.4670	3.0930	2.9052
H5	2.1527	1.0722	3.3883	2.4670		1.8351	3.6318
H6	2.1589	1.0750	2.7460	3.0930	1.8351		2.4581
H7	1.9747	2.5697	1.0114	2.9052	3.6318	2.4581

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.097		C1	C2	H6	121.458
C1	N3	H7	113.561		C2	C1	N3	125.964
C2	C1	H4	118.964		N3	C1	H4	115.072
H5	C2	H6	117.445

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	0.018
2	C	-0.331
3	N	-0.521
4	H	0.197
5	H	0.178
6	H	0.170
7	H	0.289

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

	x	y	z	Total
	2.201	-1.284	0.000	2.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.672 2.560 0.000 y 2.560 -16.189 0.000 z 0.000 0.000 -20.236

Traceless   x y z x -3.460 2.560 0.000 y 2.560 4.766 0.000 z 0.000 0.000 -1.306

Polar 3z2-r2 -2.612 x2-y2 -5.484 xy 2.560 xz 0.000 yz 0.000

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

	x	y	z
x	4.973	0.073	0.000
y	0.073	3.838	0.000
z	0.000	0.000	1.589

<r²> (average value of r²) Ų

<r2>	45.882
(<r2>)1/2	6.774