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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-133.130861
Energy at 298.15K-133.134955
HF Energy-133.130861
Nuclear repulsion energy64.280411
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 PBEPBE/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' 3313 3294 1.73      
2 A' 3206 3187 3.59      
3 A' 3085 3067 2.57      
4 A' 2950 2933 59.61      
5 A' 1471 1462 4.25      
6 A' 1403 1395 4.16      
7 A' 1311 1303 38.51      
8 A' 1226 1218 4.42      
9 A' 1098 1092 23.04      
10 A' 953 948 11.83      
11 A' 468 466 9.31      
12 A" 1009 1003 0.00      
13 A" 785 780 7.61      
14 A" 635 632 82.77      
15 A" 512 509 5.62      

Unscaled Zero Point Vibrational Energy (zpe) 11712.0 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 11644.1 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 PBEPBE/cc-pVDZ
ABC
2.03618 0.36195 0.30732

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
C2 1.159 -0.380 0.000
N3 -1.201 -0.140 0.000
H4 0.155 1.525 0.000
H5 2.164 0.065 0.000
H6 1.051 -1.475 0.000
H7 -1.917 0.614 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40851.32531.11452.19282.16741.9265
C21.40852.37202.15241.09891.10033.2321
N31.32532.37202.14693.37092.61791.0391
H41.11452.15242.14692.48253.13002.2637
H52.19281.09893.37092.48251.89994.1172
H62.16741.10032.61793.13001.89993.6288
H71.92653.23211.03912.26374.11723.6288

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.483 C1 C2 H6 119.007
C1 N3 H7 108.525 C2 C1 N3 120.343
C2 C1 H4 116.619 N3 C1 H4 123.038
H5 C2 H6 119.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 C 0.025      
3 N -0.145      
4 H -0.006      
5 H 0.042      
6 H 0.041      
7 H 0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.875 1.408 0.000 1.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.831 -2.501 0.000
y -2.501 -17.780 0.000
z 0.000 0.000 -19.862
Traceless
 xyz
x 1.990 -2.501 0.000
y -2.501 0.566 0.000
z 0.000 0.000 -2.557
Polar
3z2-r2-5.113
x2-y20.949
xy-2.501
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.716 -0.513 0.000
y -0.513 4.470 0.000
z 0.000 0.000 2.067


<r2> (average value of r2) Å2
<r2> 45.923
(<r2>)1/2 6.777

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-133.130867
Energy at 298.15K-133.134929
HF Energy-133.130867
Nuclear repulsion energy64.261241
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 PBEPBE/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' 3248 3229 14.90      
2 A' 3180 3162 8.30      
3 A' 3066 3048 4.18      
4 A' 3021 3003 23.72      
5 A' 1442 1434 5.31      
6 A' 1407 1399 4.20      
7 A' 1350 1342 10.83      
8 A' 1221 1214 29.32      
9 A' 1122 1115 30.73      
10 A' 948 943 0.56      
11 A' 472 469 7.05      
12 A" 1039 1033 42.39      
13 A" 788 784 49.48      
14 A" 646 643 6.32      
15 A" 450 447 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 11699.6 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 11631.8 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 PBEPBE/cc-pVDZ
ABC
1.94533 0.36149 0.30485

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.138 -0.385 0.000
N3 -1.270 0.073 0.000
H4 0.173 1.543 0.000
H5 2.156 0.033 0.000
H6 1.028 -1.482 0.000
H7 -1.294 -0.971 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40951.32411.11012.19512.18501.9196
C21.40952.45162.15611.10031.10252.5022
N31.32412.45162.06023.42642.77441.0443
H41.11012.15612.06022.49233.14332.9110
H52.19511.10033.42642.49231.88923.5935
H62.18501.10252.77443.14331.88922.3774
H71.91962.50221.04432.91103.59352.3774

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.516 C1 C2 H6 120.387
C1 N3 H7 107.709 C2 C1 N3 127.465
C2 C1 H4 117.186 N3 C1 H4 115.349
H5 C2 H6 118.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 C -0.004      
3 N -0.140      
4 H 0.023      
5 H 0.044      
6 H 0.037      
7 H 0.076      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.862 -0.983 0.000 2.105
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.431 1.909 0.000
y 1.909 -16.470 0.000
z 0.000 0.000 -19.869
Traceless
 xyz
x -2.261 1.909 0.000
y 1.909 3.680 0.000
z 0.000 0.000 -1.419
Polar
3z2-r2-2.837
x2-y2-3.960
xy1.909
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.382 -0.119 0.000
y -0.119 4.610 0.000
z 0.000 0.000 2.079


<r2> (average value of r2) Å2
<r2> 45.940
(<r2>)1/2 6.778