All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-131.807315
Energy at 298.15K	-131.811459
HF Energy	-131.807315
Nuclear repulsion energy	64.644009

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 LSDA/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'	3218	3165	1.33
2	A'	3205	3152	4.22
3	A'	3101	3050	0.35
4	A'	2945	2897	50.73
5	A'	1512	1487	5.42
6	A'	1435	1411	12.78
7	A'	1280	1259	35.64
8	A'	1265	1244	6.01
9	A'	1114	1096	44.44
10	A'	973	957	18.93
11	A'	479	472	11.64
12	A"	1034	1017	0.43
13	A"	820	807	29.04
14	A"	641	630	123.29
15	A"	537	528	26.03

Unscaled Zero Point Vibrational Energy (zpe) 11779.2 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 11586.0 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 LSDA/3-21G

A	B	C
2.05366	0.36782	0.31195

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.422	0.000
C2	1.154	-0.349	0.000
N3	-1.187	-0.166	0.000
H4	0.147	1.520	0.000
H5	2.151	0.100	0.000
H6	1.047	-1.438	0.000
H7	-1.960	0.543	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3883	1.3250	1.1082	2.1745	2.1341	1.9634
C2	1.3883		2.3489	2.1233	1.0926	1.0941	3.2392
N3	1.3250	2.3489		2.1508	3.3485	2.5706	1.0482
H4	1.1082	2.1233	2.1508		2.4555	3.0918	2.3230
H5	2.1745	1.0926	3.3485	2.4555		1.8930	4.1340
H6	2.1341	1.0941	2.5706	3.0918	1.8930		3.6000
H7	1.9634	3.2392	1.0482	2.3230	4.1340	3.6000

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.991		C1	C2	H6	118.086
C1	N3	H7	111.111		C2	C1	N3	119.908
C2	C1	H4	116.093		N3	C1	H4	123.999
H5	C2	H6	119.923

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.044
2	C	-0.377
3	N	-0.486
4	H	0.192
5	H	0.215
6	H	0.235
7	H	0.265

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

	x	y	z	Total
	0.760	1.612	0.000	1.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.965 -2.826 0.000 y -2.826 -17.726 0.000 z 0.000 0.000 -20.120

Traceless   x y z x 2.958 -2.826 0.000 y -2.826 0.317 0.000 z 0.000 0.000 -3.275

Polar 3z2-r2 -6.549 x2-y2 1.761 xy -2.826 xz 0.000 yz 0.000

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

	x	y	z
x	6.158	-0.459	0.000
y	-0.459	3.865	0.000
z	0.000	0.000	1.404

<r²> (average value of r²) Ų

<r2>	45.326
(<r2>)1/2	6.732

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-131.808235
Energy at 298.15K	-131.812321
HF Energy	-131.808235
Nuclear repulsion energy	64.544680

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 LSDA/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'	3187	3135	5.41
2	A'	3124	3073	30.72
3	A'	3078	3028	1.90
4	A'	3042	2992	10.43
5	A'	1475	1451	9.48
6	A'	1421	1398	7.40
7	A'	1381	1358	19.17
8	A'	1243	1223	16.86
9	A'	1130	1111	69.60
10	A'	978	962	0.81
11	A'	481	473	7.81
12	A"	1060	1043	52.81
13	A"	831	817	92.52
14	A"	646	636	11.69
15	A"	441	434	1.79

Unscaled Zero Point Vibrational Energy (zpe) 11759.2 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 11566.3 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 LSDA/3-21G

A	B	C
1.97094	0.36493	0.30791

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.138	-0.356	0.000
N3	-1.266	0.049	0.000
H4	0.155	1.530	0.000
H5	2.140	0.081	0.000
H6	1.056	-1.450	0.000
H7	-1.317	-1.006	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3887	1.3247	1.1013	2.1701	2.1651	1.9559
C2	1.3887		2.4372	2.1275	1.0938	1.0970	2.5394
N3	1.3247	2.4372		2.0524	3.4060	2.7634	1.0559
H4	1.1013	2.1275	2.0524		2.4583	3.1139	2.9323
H5	2.1701	1.0938	3.4060	2.4583		1.8764	3.6243
H6	2.1651	1.0970	2.7634	3.1139	1.8764		2.4143
H7	1.9559	2.5394	1.0559	2.9323	3.6243	2.4143

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.438		C1	C2	H6	120.710
C1	N3	H7	109.976		C2	C1	N3	127.835
C2	C1	H4	116.921		N3	C1	H4	115.244
H5	C2	H6	117.852

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.042
2	C	-0.405
3	N	-0.472
4	H	0.230
5	H	0.221
6	H	0.214
7	H	0.252

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

	x	y	z	Total
	2.011	-1.205	0.000	2.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.480 2.217 0.000 y 2.217 -16.000 0.000 z 0.000 0.000 -20.149

Traceless   x y z x -2.405 2.217 0.000 y 2.217 4.315 0.000 z 0.000 0.000 -1.909

Polar 3z2-r2 -3.819 x2-y2 -4.480 xy 2.217 xz 0.000 yz 0.000

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

	x	y	z
x	5.718	0.030	0.000
y	0.030	4.113	0.000
z	0.000	0.000	1.373

<r²> (average value of r²) Ų

<r2>	45.627
(<r2>)1/2	6.755