All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-133.317246
Energy at 298.15K	-133.321397
HF Energy	-133.317246
Nuclear repulsion energy	64.535784

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/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'	3377	3284	2.42
2	A'	3264	3174	5.67
3	A'	3148	3062	4.61
4	A'	3034	2950	57.19
5	A'	1507	1466	8.55
6	A'	1448	1408	2.25
7	A'	1349	1312	34.61
8	A'	1243	1209	4.57
9	A'	1115	1084	21.17
10	A'	986	958	11.38
11	A'	473	460	9.94
12	A"	1040	1012	0.02
13	A"	801	779	8.10
14	A"	667	649	86.83
15	A"	527	512	5.69

Unscaled Zero Point Vibrational Energy (zpe) 11989.3 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 11658.4 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/cc-pVDZ

A	B	C
2.05302	0.36447	0.30952

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.421	0.000
C2	1.156	-0.376	0.000
N3	-1.196	-0.142	0.000
H4	0.144	1.517	0.000
H5	2.154	0.067	0.000
H6	1.054	-1.464	0.000
H7	-1.914	0.601	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4041	1.3219	1.1048	2.1828	2.1597	1.9221
C2	1.4041		2.3636	2.1462	1.0919	1.0927	3.2213
N3	1.3219	2.3636		2.1319	3.3564	2.6098	1.0326
H4	1.1048	2.1462	2.1319		2.4782	3.1163	2.2521
H5	2.1828	1.0919	3.3564	2.4782		1.8851	4.1024
H6	2.1597	1.0927	2.6098	3.1163	1.8851		3.6153
H7	1.9221	3.2213	1.0326	2.2521	4.1024	3.6153

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.470		C1	C2	H6	119.239
C1	N3	H7	108.826		C2	C1	N3	120.206
C2	C1	H4	117.113		N3	C1	H4	122.681
H5	C2	H6	119.291

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.035
2	C	0.009
3	N	-0.177
4	H	0.006
5	H	0.050
6	H	0.052
7	H	0.095

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

	x	y	z	Total
	0.915	1.466	0.000	1.728
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	6.566	-0.484	0.000
y	-0.484	4.304	0.000
z	0.000	0.000	2.046

<r²> (average value of r²) Ų

<r2>	45.602
(<r2>)1/2	6.753

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-133.317144
Energy at 298.15K	-133.321272
HF Energy	-133.317144
Nuclear repulsion energy	64.528028

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/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'	3322	3230	13.54
2	A'	3241	3152	10.74
3	A'	3131	3044	5.18
4	A'	3101	3016	25.53
5	A'	1492	1450	4.86
6	A'	1444	1405	3.67
7	A'	1377	1339	14.70
8	A'	1237	1203	27.84
9	A'	1141	1110	28.59
10	A'	978	951	0.49
11	A'	475	462	8.02
12	A"	1073	1043	45.45
13	A"	804	782	51.80
14	A"	676	657	6.28
15	A"	477	464	0.41

Unscaled Zero Point Vibrational Energy (zpe) 11984.9 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 11654.2 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 TPSSh/cc-pVDZ

A	B	C
1.95123	0.36492	0.30742

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.449	0.000
C2	1.134	-0.381	0.000
N3	-1.264	0.067	0.000
H4	0.165	1.537	0.000
H5	2.145	0.033	0.000
H6	1.025	-1.471	0.000
H7	-1.288	-0.970	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4053	1.3209	1.1005	2.1848	2.1762	1.9161
C2	1.4053		2.4400	2.1488	1.0928	1.0949	2.4926
N3	1.3209	2.4400		2.0505	3.4097	2.7582	1.0369
H4	1.1005	2.1488	2.0505		2.4858	3.1282	2.8974
H5	2.1848	1.0928	3.4097	2.4858		1.8754	3.5768
H6	2.1762	1.0949	2.7582	3.1282	1.8754		2.3671
H7	1.9161	2.4926	1.0369	2.8974	3.5768	2.3671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.486		C1	C2	H6	120.504
C1	N3	H7	108.110		C2	C1	N3	126.997
C2	C1	H4	117.566		N3	C1	H4	115.438
H5	C2	H6	118.010

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.019
2	C	-0.021
3	N	-0.175
4	H	0.032
5	H	0.052
6	H	0.046
7	H	0.084

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

	x	y	z	Total
	1.929	-0.989	0.000	2.168
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	6.216	-0.103	0.000
y	-0.103	4.461	0.000
z	0.000	0.000	2.058

<r²> (average value of r²) Ų

<r2>	45.592
(<r2>)1/2	6.752