All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-130.811463
Energy at 298.15K	-130.815445
HF Energy	-130.811463
Nuclear repulsion energy	63.379406

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/STO-3G

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'	3834	3131	11.75
2	A'	3818	3118	1.29
3	A'	3666	2994	0.57
4	A'	3643	2975	6.40
5	A'	1738	1419	1.60
6	A'	1658	1354	5.32
7	A'	1509	1232	14.93
8	A'	1285	1049	2.72
9	A'	1234	1008	15.10
10	A'	1069	873	0.20
11	A'	487	398	6.44
12	A"	1001	818	0.11
13	A"	769	628	6.74
14	A"	662	541	50.78
15	A"	557	454	18.34

Unscaled Zero Point Vibrational Energy (zpe) 13465.8 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 10994.9 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 HF/STO-3G

A	B	C
1.99293	0.34931	0.29721

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.431	0.000
C2	1.194	-0.301	0.000
N3	-1.226	-0.233	0.000
H4	0.047	1.519	0.000
H5	2.156	0.194	0.000
H6	1.178	-1.383	0.000
H7	-1.963	0.520	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4008	1.3945	1.0887	2.1690	2.1624	1.9648
C2	1.4008		2.4217	2.1512	1.0815	1.0817	3.2623
N3	1.3945	2.4217		2.1653	3.4092	2.6650	1.0534
H4	1.0887	2.1512	2.1653		2.4907	3.1138	2.2439
H5	2.1690	1.0815	3.4092	2.4907		1.8552	4.1318
H6	2.1624	1.0817	2.6650	3.1138	1.8552		3.6722
H7	1.9648	3.2623	1.0534	2.2439	4.1318	3.6722

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.268		C1	C2	H6	120.629
C1	N3	H7	105.930		C2	C1	N3	120.075
C2	C1	H4	119.032		N3	C1	H4	120.893
H5	C2	H6	118.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.007
2	C	-0.108
3	N	-0.230
4	H	0.056
5	H	0.065
6	H	0.075
7	H	0.135

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

	x	y	z	Total
	0.528	1.584	0.000	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.409 -2.452 0.000 y -2.452 -17.080 0.000 z 0.000 0.000 -17.824

Traceless   x y z x 1.043 -2.452 0.000 y -2.452 0.037 0.000 z 0.000 0.000 -1.080

Polar 3z2-r2 -2.159 x2-y2 0.671 xy -2.452 xz 0.000 yz 0.000

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

	x	y	z
x	3.170	-0.323	0.000
y	-0.323	2.004	0.000
z	0.000	0.000	0.710

<r²> (average value of r²) Ų

<r2>	46.224
(<r2>)1/2	6.799

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-130.812043
Energy at 298.15K	-130.816053
HF Energy	-130.812043
Nuclear repulsion energy	63.470284

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/STO-3G

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'	3822	3120	17.22
2	A'	3810	3111	0.72
3	A'	3698	3019	0.15
4	A'	3639	2971	4.42
5	A'	1734	1416	0.46
6	A'	1650	1348	9.00
7	A'	1523	1243	16.00
8	A'	1289	1052	2.85
9	A'	1230	1004	8.83
10	A'	1072	875	0.74
11	A'	511	417	7.37
12	A"	1044	852	18.32
13	A"	763	623	17.02
14	A"	675	551	26.41
15	A"	551	450	7.61

Unscaled Zero Point Vibrational Energy (zpe) 13503.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 11025.9 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 HF/STO-3G

A	B	C
1.87537	0.35318	0.29721

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.468	0.000
C2	1.165	-0.311	0.000
N3	-1.304	-0.024	0.000
H4	0.088	1.551	0.000
H5	2.145	0.145	0.000
H6	1.117	-1.392	0.000
H7	-1.212	-1.075	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4011	1.3937	1.0868	2.1694	2.1694	1.9619
C2	1.4011		2.4857	2.1507	1.0812	1.0825	2.4973
N3	1.3937	2.4857		2.1020	3.4536	2.7808	1.0546
H4	1.0868	2.1507	2.1020		2.4916	3.1177	2.9300
H5	2.1694	1.0812	3.4536	2.4916		1.8497	3.5727
H6	2.1694	1.0825	2.7808	3.1177	1.8497		2.3510
H7	1.9619	2.4973	1.0546	2.9300	3.5727	2.3510

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.307		C1	C2	H6	121.195
C1	N3	H7	105.680		C2	C1	N3	125.595
C2	C1	H4	119.100		N3	C1	H4	115.305
H5	C2	H6	117.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.008
2	C	-0.118
3	N	-0.226
4	H	0.070
5	H	0.071
6	H	0.063
7	H	0.133

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

	x	y	z	Total
	1.685	-0.893	0.000	1.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.184 1.496 0.000 y 1.496 -15.617 0.000 z 0.000 0.000 -17.830

Traceless   x y z x -3.461 1.496 0.000 y 1.496 3.390 0.000 z 0.000 0.000 0.071

Polar 3z2-r2 0.141 x2-y2 -4.568 xy 1.496 xz 0.000 yz 0.000

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

	x	y	z
x	2.649	0.126	0.000
y	0.126	2.384	0.000
z	0.000	0.000	0.688

<r²> (average value of r²) Ų

<r2>	45.957
(<r2>)1/2	6.779