All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-132.498215
Energy at 298.15K	-132.502348
HF Energy	-132.498215
Nuclear repulsion energy	64.014995

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 BLYP/3-21G

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'	3199	3181	7.05
2	A'	3115	3098	21.01
3	A'	3094	3077	5.17
4	A'	2941	2924	56.88
5	A'	1502	1494	5.39
6	A'	1455	1447	11.15
7	A'	1295	1288	34.80
8	A'	1191	1185	0.54
9	A'	1089	1083	24.54
10	A'	972	966	17.44
11	A'	478	476	9.77
12	A"	1020	1015	0.57
13	A"	804	800	21.80
14	A"	643	640	104.96
15	A"	542	539	14.89

Unscaled Zero Point Vibrational Energy (zpe) 11670.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11606.2 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 BLYP/3-21G

A	B	C
2.02874	0.35845	0.30462

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.426	0.000
C2	1.171	-0.349	0.000
N3	-1.206	-0.173	0.000
H4	0.140	1.521	0.000
H5	2.159	0.110	0.000
H6	1.085	-1.436	0.000
H7	-1.966	0.555	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4037	1.3465	1.1043	2.1822	2.1551	1.9702
C2	1.4037		2.3831	2.1352	1.0900	1.0907	3.2641
N3	1.3465	2.3831		2.1638	3.3772	2.6164	1.0524
H4	1.1043	2.1352	2.1638		2.4634	3.1047	2.3170
H5	2.1822	1.0900	3.3772	2.4634		1.8828	4.1491
H6	2.1551	1.0907	2.6164	3.1047	1.8828		3.6434
H7	1.9702	3.2641	1.0524	2.3170	4.1491	3.6434

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.606		C1	C2	H6	119.003
C1	N3	H7	109.823		C2	C1	N3	120.105
C2	C1	H4	116.208		N3	C1	H4	123.687
H5	C2	H6	119.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.002
2	C	-0.307
3	N	-0.466
4	H	0.159
5	H	0.179
6	H	0.198
7	H	0.234

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

	x	y	z	Total
	0.811	1.548	0.000	1.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.425 -2.741 0.000 y -2.741 -17.882 0.000 z 0.000 0.000 -19.966

Traceless   x y z x 2.499 -2.741 0.000 y -2.741 0.314 0.000 z 0.000 0.000 -2.812

Polar 3z2-r2 -5.624 x2-y2 1.457 xy -2.741 xz 0.000 yz 0.000

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

	x	y	z
x	6.249	-0.498	0.000
y	-0.498	3.859	0.000
z	0.000	0.000	1.379

<r²> (average value of r²) Ų

<r2>	46.151
(<r2>)1/2	6.793

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-132.499069
Energy at 298.15K	-132.503161
HF Energy	-132.499069
Nuclear repulsion energy	63.906318

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 BLYP/3-21G

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'	3170	3152	15.23
2	A'	3072	3056	6.01
3	A'	3059	3043	64.00
4	A'	3032	3015	1.57
5	A'	1499	1491	5.21
6	A'	1429	1421	7.63
7	A'	1364	1356	33.08
8	A'	1169	1162	2.94
9	A'	1114	1107	43.63
10	A'	975	969	0.28
11	A'	479	476	6.74
12	A"	1055	1049	46.32
13	A"	812	807	68.58
14	A"	653	650	11.11
15	A"	465	463	1.25

Unscaled Zero Point Vibrational Energy (zpe) 11672.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11608.6 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 BLYP/3-21G

A	B	C
1.96562	0.35428	0.30018

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.157	-0.354	0.000
N3	-1.287	0.044	0.000
H4	0.146	1.529	0.000
H5	2.152	0.094	0.000
H6	1.092	-1.446	0.000
H7	-1.326	-1.013	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4040	1.3465	1.0976	2.1797	2.1803	1.9682
C2	1.4040		2.4756	2.1376	1.0913	1.0935	2.5685
N3	1.3465	2.4756		2.0633	3.4388	2.8066	1.0584
H4	1.0976	2.1376	2.0633		2.4665	3.1217	2.9378
H5	2.1797	1.0913	3.4388	2.4665		1.8693	3.6496
H6	2.1803	1.0935	2.8066	3.1217	1.8693		2.4559
H7	1.9682	2.5685	1.0584	2.9378	3.6496	2.4559

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.233		C1	C2	H6	121.115
C1	N3	H7	109.274		C2	C1	N3	128.323
C2	C1	H4	116.876		N3	C1	H4	114.800
H5	C2	H6	117.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.007
2	C	-0.334
3	N	-0.456
4	H	0.193
5	H	0.184
6	H	0.180
7	H	0.226

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

	x	y	z	Total
	1.951	-1.099	0.000	2.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.634 2.047 0.000 y 2.047 -16.261 0.000 z 0.000 0.000 -19.991

Traceless   x y z x -2.508 2.047 0.000 y 2.047 4.051 0.000 z 0.000 0.000 -1.543

Polar 3z2-r2 -3.087 x2-y2 -4.373 xy 2.047 xz 0.000 yz 0.000

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

	x	y	z
x	5.796	0.022	0.000
y	0.022	4.110	0.000
z	0.000	0.000	1.352

<r²> (average value of r²) Ų

<r2>	46.460
(<r2>)1/2	6.816