All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-133.305041
Energy at 298.15K	-133.309190
HF Energy	-133.305041
Nuclear repulsion energy	64.668135

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 TPSSh/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'	3399	3261	6.21
2	A'	3285	3152	8.12
3	A'	3181	3052	5.84
4	A'	3060	2936	58.78
5	A'	1539	1477	6.77
6	A'	1480	1420	2.49
7	A'	1369	1313	35.67
8	A'	1263	1212	5.47
9	A'	1123	1077	21.77
10	A'	1000	960	10.71
11	A'	478	458	11.16
12	A"	1047	1004	0.11
13	A"	800	767	10.75
14	A"	678	650	110.29
15	A"	531	509	5.75

Unscaled Zero Point Vibrational Energy (zpe) 12115.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11623.8 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 TPSSh/6-31G*

A	B	C
2.07015	0.36496	0.31027

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.421	0.000
C2	1.156	-0.374	0.000
N3	-1.195	-0.142	0.000
H4	0.138	1.509	0.000
H5	2.147	0.066	0.000
H6	1.061	-1.455	0.000
H7	-1.915	0.591	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4025	1.3210	1.0974	2.1763	2.1550	1.9228
C2	1.4025		2.3621	2.1405	1.0849	1.0853	3.2190
N3	1.3210	2.3621		2.1227	3.3488	2.6101	1.0279
H4	1.0974	2.1405	2.1227		2.4734	3.1046	2.2496
H5	2.1763	1.0849	3.3488	2.4734		1.8695	4.0963
H6	2.1550	1.0853	2.6101	3.1046	1.8695		3.6117
H7	1.9228	3.2190	1.0279	2.2496	4.0963	3.6117

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.544		C1	C2	H6	119.502
C1	N3	H7	109.256		C2	C1	N3	120.261
C2	C1	H4	117.267		N3	C1	H4	122.472
H5	C2	H6	118.954

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.042
2	C	-0.318
3	N	-0.526
4	H	0.144
5	H	0.172
6	H	0.189
7	H	0.298

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

	x	y	z	Total
	1.050	1.596	0.000	1.910
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.401	-0.432	0.000
y	-0.432	4.068	0.000
z	0.000	0.000	1.750

<r²> (average value of r²) Ų

<r2>	45.431
(<r2>)1/2	6.740

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-133.304823
Energy at 298.15K	-133.308948
HF Energy	-133.304823
Nuclear repulsion energy	64.644008

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 TPSSh/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'	3347	3211	19.56
2	A'	3262	3130	13.76
3	A'	3162	3034	6.47
4	A'	3135	3008	27.97
5	A'	1530	1468	3.61
6	A'	1473	1413	4.32
7	A'	1393	1337	16.06
8	A'	1250	1199	28.99
9	A'	1148	1102	30.12
10	A'	992	952	0.45
11	A'	482	462	8.47
12	A"	1084	1040	48.41
13	A"	807	774	67.65
14	A"	679	651	7.27
15	A"	481	462	0.35

Unscaled Zero Point Vibrational Energy (zpe) 12112.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11620.4 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 TPSSh/6-31G*

A	B	C
1.96624	0.36512	0.30794

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.448	0.000
C2	1.135	-0.380	0.000
N3	-1.263	0.065	0.000
H4	0.161	1.529	0.000
H5	2.139	0.033	0.000
H6	1.034	-1.463	0.000
H7	-1.297	-0.966	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4044	1.3202	1.0925	2.1784	2.1726	1.9188
C2	1.4044		2.4389	2.1422	1.0857	1.0878	2.5012
N3	1.3202	2.4389		2.0422	3.4022	2.7592	1.0318
H4	1.0925	2.1422	2.0422		2.4792	3.1161	2.8894
H5	2.1784	1.0857	3.4022	2.4792		1.8597	3.5779
H6	2.1726	1.0878	2.7592	3.1161	1.8597		2.3833
H7	1.9188	2.5012	1.0318	2.8894	3.5779	2.3833

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.529		C1	C2	H6	120.809
C1	N3	H7	108.717		C2	C1	N3	127.031
C2	C1	H4	117.638		N3	C1	H4	115.331
H5	C2	H6	117.662

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.055
2	C	-0.346
3	N	-0.517
4	H	0.168
5	H	0.178
6	H	0.173
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
	2.141	-1.083	0.000	2.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.064	-0.074	0.000
y	-0.074	4.261	0.000
z	0.000	0.000	1.752

<r²> (average value of r²) Ų

<r2>	45.502
(<r2>)1/2	6.746