All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.329320
Energy at 298.15K	-133.333488
HF Energy	-133.329320
Nuclear repulsion energy	64.561880

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/aug-cc-pVDZ

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'	3412	3300	1.40
2	A'	3264	3157	6.31
3	A'	3150	3047	5.52
4	A'	3051	2951	48.08
5	A'	1509	1460	6.84
6	A'	1452	1404	1.78
7	A'	1347	1303	28.78
8	A'	1243	1202	4.24
9	A'	1114	1078	19.77
10	A'	991	958	11.61
11	A'	474	459	11.75
12	A"	1032	998	0.89
13	A"	833	805	14.06
14	A"	672	650	94.57
15	A"	524	507	5.23

Unscaled Zero Point Vibrational Energy (zpe) 12033.5 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 11640.0 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 TPSSh/aug-cc-pVDZ

A	B	C
2.06307	0.36388	0.30932

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.421	0.000
C2	1.158	-0.372	0.000
N3	-1.196	-0.144	0.000
H4	0.128	1.514	0.000
H5	2.151	0.077	0.000
H6	1.068	-1.459	0.000
H7	-1.921	0.584	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4035	1.3229	1.1012	2.1778	2.1617	1.9282
C2	1.4035		2.3652	2.1494	1.0895	1.0902	3.2242
N3	1.3229	2.3652		2.1224	3.3540	2.6181	1.0274
H4	1.1012	2.1494	2.1224		2.4810	3.1181	2.2509
H5	2.1778	1.0895	3.3540	2.4810		1.8791	4.1031
H6	2.1617	1.0902	2.6181	3.1181	1.8791		3.6204
H7	1.9282	3.2242	1.0274	2.2509	4.1031	3.6204

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.235		C1	C2	H6	119.666
C1	N3	H7	109.614		C2	C1	N3	120.320
C2	C1	H4	117.717		N3	C1	H4	121.963
H5	C2	H6	119.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.919
2	C	0.456
3	N	-0.414
4	H	-0.384
5	H	-0.305
6	H	-0.309
7	H	0.037

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

	x	y	z	Total
	1.148	1.559	0.000	1.936
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	7.547	-0.342	0.000
y	-0.342	5.141	0.000
z	0.000	0.000	3.786

<r²> (average value of r²) Ų

<r2>	45.950
(<r2>)1/2	6.779

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.328413
Energy at 298.15K	-133.332555
HF Energy	-133.328413
Nuclear repulsion energy	64.556708

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/aug-cc-pVDZ

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'	3356	3246	10.04
2	A'	3244	3138	12.09
3	A'	3134	3031	6.28
4	A'	3111	3009	22.16
5	A'	1497	1448	5.25
6	A'	1445	1398	2.94
7	A'	1372	1328	11.24
8	A'	1232	1192	24.34
9	A'	1138	1101	29.83
10	A'	978	946	0.37
11	A'	477	462	8.39
12	A"	1071	1036	51.70
13	A"	830	803	56.09
14	A"	680	658	8.37
15	A"	474	459	0.18

Unscaled Zero Point Vibrational Energy (zpe) 12019.7 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 11626.7 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/aug-cc-pVDZ

A	B	C
1.94421	0.36554	0.30769

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	1.134	-0.379	0.000
N3	-1.263	0.061	0.000
H4	0.161	1.537	0.000
H5	2.142	0.037	0.000
H6	1.028	-1.466	0.000
H7	-1.297	-0.970	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4058	1.3218	1.0971	2.1817	2.1754	1.9242
C2	1.4058		2.4373	2.1486	1.0903	1.0921	2.5021
N3	1.3218	2.4373		2.0505	3.4051	2.7529	1.0317
H4	1.0971	2.1486	2.0505		2.4843	3.1250	2.8998
H5	2.1817	1.0903	3.4051	2.4843		1.8713	3.5835
H6	2.1754	1.0921	2.7529	3.1250	1.8713		2.3769
H7	1.9242	2.5021	1.0317	2.8998	3.5835	2.3769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.342		C1	C2	H6	120.599
C1	N3	H7	109.063		C2	C1	N3	126.621
C2	C1	H4	117.762		N3	C1	H4	115.618
H5	C2	H6	118.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.786
2	C	0.622
3	N	-0.395
4	H	-0.307
5	H	-0.324
6	H	-0.378
7	H	-0.003

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

	x	y	z	Total
	2.207	-0.989	0.000	2.418
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	7.373	-0.258	0.000
y	-0.258	5.160	0.000
z	0.000	0.000	3.810

<r²> (average value of r²) Ų

<r2>	45.898
(<r2>)1/2	6.775