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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

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

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-133.284858
Energy at 298.15K-133.289046
HF Energy-133.284858
Nuclear repulsion energy64.810842
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 mPW1PW91/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' 3494 3348 1.22      
2 A' 3302 3164 3.12      
3 A' 3182 3049 3.54      
4 A' 3086 2957 40.28      
5 A' 1511 1448 8.80      
6 A' 1457 1397 1.81      
7 A' 1361 1304 29.97      
8 A' 1255 1202 6.58      
9 A' 1122 1076 20.23      
10 A' 995 954 10.34      
11 A' 485 465 12.44      
12 A" 1042 998 0.47      
13 A" 837 803 13.28      
14 A" 681 652 100.83      
15 A" 524 503 4.66      

Unscaled Zero Point Vibrational Energy (zpe) 12166.6 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11659.2 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 mPW1PW91/aug-cc-pVDZ
ABC
2.08467 0.36633 0.31158

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.153 -0.377 0.000
N3 -1.192 -0.136 0.000
H4 0.134 1.509 0.000
H5 2.145 0.069 0.000
H6 1.057 -1.461 0.000
H7 -1.912 0.590 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39991.31411.10002.17332.15561.9194
C21.39992.35712.14341.08771.08873.2134
N31.31412.35712.11323.34332.61041.0223
H41.10002.14342.11322.47343.11042.2430
H52.17331.08773.34332.47341.87744.0901
H62.15561.08872.61043.11041.87743.6085
H71.91943.21341.02232.24304.09013.6085

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.258 C1 C2 H6 119.512
C1 N3 H7 109.849 C2 C1 N3 120.535
C2 C1 H4 117.543 N3 C1 H4 121.922
H5 C2 H6 119.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.899      
2 C 0.458      
3 N -0.417      
4 H -0.379      
5 H -0.298      
6 H -0.303      
7 H 0.040      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.152 1.578 0.000 1.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.156 -2.868 0.000
y -2.868 -17.892 0.000
z 0.000 0.000 -20.489
Traceless
 xyz
x 2.034 -2.868 0.000
y -2.868 0.930 0.000
z 0.000 0.000 -2.965
Polar
3z2-r2-5.930
x2-y20.736
xy-2.868
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.380 -0.334 0.000
y -0.334 5.017 0.000
z 0.000 0.000 3.749


<r2> (average value of r2) Å2
<r2> 45.665
(<r2>)1/2 6.758

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-133.283822
Energy at 298.15K-133.287992
HF Energy-133.283822
Nuclear repulsion energy64.821190
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 mPW1PW91/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' 3441 3298 4.88      
2 A' 3282 3146 6.92      
3 A' 3167 3034 3.86      
4 A' 3141 3010 18.94      
5 A' 1493 1431 6.04      
6 A' 1451 1390 2.89      
7 A' 1384 1326 10.33      
8 A' 1245 1193 28.11      
9 A' 1148 1101 31.79      
10 A' 983 942 0.67      
11 A' 490 470 8.19      
12 A" 1076 1031 52.06      
13 A" 838 803 61.51      
14 A" 688 659 7.27      
15 A" 484 464 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 12155.3 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11648.4 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 mPW1PW91/aug-cc-pVDZ
ABC
1.95433 0.36904 0.31042

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.128 -0.382 0.000
N3 -1.256 0.065 0.000
H4 0.167 1.534 0.000
H5 2.135 0.032 0.000
H6 1.018 -1.467 0.000
H7 -1.295 -0.961 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40141.31381.09632.17562.17001.9155
C21.40142.42532.14291.08851.09052.4917
N31.31382.42532.04493.39112.74111.0263
H41.09632.14292.04492.47603.11842.8914
H52.17561.08853.39112.47601.86893.5712
H62.17001.09052.74113.11841.86892.3677
H71.91552.49171.02632.89143.57122.3677

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.293 C1 C2 H6 120.594
C1 N3 H7 109.269 C2 C1 N3 126.537
C2 C1 H4 117.659 N3 C1 H4 115.805
H5 C2 H6 118.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.764      
2 C 0.619      
3 N -0.397      
4 H -0.294      
5 H -0.317      
6 H -0.373      
7 H -0.002      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.219 -1.023 0.000 2.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.076 2.131 0.000
y 2.131 -16.362 0.000
z 0.000 0.000 -20.472
Traceless
 xyz
x -2.659 2.131 0.000
y 2.131 4.412 0.000
z 0.000 0.000 -1.753
Polar
3z2-r2-3.506
x2-y2-4.714
xy2.131
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.208 -0.253 0.000
y -0.253 5.043 0.000
z 0.000 0.000 3.771


<r2> (average value of r2) Å2
<r2> 45.578
(<r2>)1/2 6.751