All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-132.500678
Energy at 298.15K	-132.504833
HF Energy	-132.500678
Nuclear repulsion energy	64.589716

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/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'	3312	3245	4.08
2	A'	3235	3169	2.81
3	A'	3114	3051	1.06
4	A'	2980	2919	56.09
5	A'	1531	1500	2.19
6	A'	1437	1408	8.13
7	A'	1310	1283	34.97
8	A'	1274	1248	8.90
9	A'	1111	1088	46.84
10	A'	971	952	19.88
11	A'	486	476	12.81
12	A"	1034	1013	0.05
13	A"	838	821	25.12
14	A"	652	638	142.69
15	A"	535	524	16.31

Unscaled Zero Point Vibrational Energy (zpe) 11909.7 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 11668.0 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/6-31G

A	B	C
2.05797	0.36625	0.31092

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.423	0.000
C2	1.158	-0.348	0.000
N3	-1.188	-0.166	0.000
H4	0.127	1.523	0.000
H5	2.153	0.105	0.000
H6	1.062	-1.438	0.000
H7	-1.970	0.520	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3906	1.3259	1.1077	2.1761	2.1423	1.9725
C2	1.3906		2.3530	2.1361	1.0934	1.0946	3.2460
N3	1.3259	2.3530		2.1403	3.3521	2.5847	1.0400
H4	1.1077	2.1361	2.1403		2.4730	3.1053	2.3242
H5	2.1761	1.0934	3.3521	2.4730		1.8902	4.1437
H6	2.1423	1.0946	2.5847	3.1053	1.8902		3.6092
H7	1.9725	3.2460	1.0400	2.3242	4.1437	3.6092

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.882		C1	C2	H6	118.606
C1	N3	H7	112.395		C2	C1	N3	120.014
C2	C1	H4	117.078		N3	C1	H4	122.908
H5	C2	H6	119.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.032
2	C	-0.275
3	N	-0.460
4	H	0.146
5	H	0.164
6	H	0.182
7	H	0.276

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

	x	y	z	Total
	0.951	1.765	0.000	2.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.101 -3.082 0.000 y -3.082 -17.991 0.000 z 0.000 0.000 -20.047

Traceless   x y z x 2.917 -3.082 0.000 y -3.082 0.084 0.000 z 0.000 0.000 -3.001

Polar 3z2-r2 -6.002 x2-y2 1.889 xy -3.082 xz 0.000 yz 0.000

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

	x	y	z
x	6.584	-0.399	0.000
y	-0.399	4.163	0.000
z	0.000	0.000	1.640

<r²> (average value of r²) Ų

<r2>	45.515
(<r2>)1/2	6.746

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-132.500243
Energy at 298.15K	-132.504335
HF Energy	-132.500243
Nuclear repulsion energy	64.493200

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/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'	3232	3166	28.41
2	A'	3208	3143	5.99
3	A'	3092	3029	2.10
4	A'	3076	3014	17.10
5	A'	1480	1449	4.61
6	A'	1444	1414	8.61
7	A'	1372	1344	5.77
8	A'	1254	1229	15.92
9	A'	1131	1108	81.24
10	A'	973	953	2.15
11	A'	478	469	9.18
12	A"	1055	1034	56.51
13	A"	843	826	92.54
14	A"	654	640	19.85
15	A"	450	441	2.15

Unscaled Zero Point Vibrational Energy (zpe) 11870.1 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 11629.1 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 LSDA/6-31G

A	B	C
1.95334	0.36493	0.30748

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.139	-0.356	0.000
N3	-1.263	0.043	0.000
H4	0.139	1.537	0.000
H5	2.144	0.078	0.000
H6	1.056	-1.450	0.000
H7	-1.332	-1.001	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3927	1.3258	1.1010	2.1751	2.1700	1.9662
C2	1.3927		2.4357	2.1411	1.0942	1.0977	2.5542
N3	1.3258	2.4357		2.0492	3.4075	2.7590	1.0467
H4	1.1010	2.1411	2.0492		2.4796	3.1253	2.9339
H5	2.1751	1.0942	3.4075	2.4796		1.8759	3.6395
H6	2.1700	1.0977	2.7590	3.1253	1.8759		2.4301
H7	1.9662	2.5542	1.0467	2.9339	3.6395	2.4301

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.534		C1	C2	H6	120.768
C1	N3	H7	111.396		C2	C1	N3	127.247
C2	C1	H4	117.851		N3	C1	H4	114.902
H5	C2	H6	117.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.039
2	C	-0.303
3	N	-0.434
4	H	0.178
5	H	0.171
6	H	0.165
7	H	0.262

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

	x	y	z	Total
	2.280	-1.266	0.000	2.608
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.979 2.400 0.000 y 2.400 -16.090 0.000 z 0.000 0.000 -20.075

Traceless   x y z x -2.897 2.400 0.000 y 2.400 4.437 0.000 z 0.000 0.000 -1.540

Polar 3z2-r2 -3.081 x2-y2 -4.889 xy 2.400 xz 0.000 yz 0.000

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

	x	y	z
x	6.213	-0.007	0.000
y	-0.007	4.359	0.000
z	0.000	0.000	1.632

<r²> (average value of r²) Ų

<r2>	45.802
(<r2>)1/2	6.768