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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-133.206650
Energy at 298.15K-133.210869
HF Energy-133.206650
Nuclear repulsion energy64.556088
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 B3PW91/6-31G
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' 3406 3262 7.13      
2 A' 3308 3168 6.44      
3 A' 3192 3057 4.42      
4 A' 3081 2951 51.71      
5 A' 1547 1482 7.19      
6 A' 1490 1427 6.91      
7 A' 1335 1279 36.82      
8 A' 1276 1222 1.98      
9 A' 1131 1083 33.37      
10 A' 1011 969 14.46      
11 A' 498 477 13.17      
12 A" 1064 1019 0.05      
13 A" 852 816 22.58      
14 A" 694 665 146.06      
15 A" 550 526 8.46      

Unscaled Zero Point Vibrational Energy (zpe) 12217.6 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11700.8 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 B3PW91/6-31G
ABC
2.07735 0.36310 0.30908

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 1.163 -0.351 0.000
N3 -1.195 -0.162 0.000
H4 0.119 1.511 0.000
H5 2.148 0.104 0.000
H6 1.083 -1.432 0.000
H7 -1.962 0.525 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39641.33021.09592.17112.14721.9649
C21.39642.36582.13511.08431.08463.2457
N31.33022.36582.12773.35332.60791.0297
H41.09592.13512.12772.46953.09762.3030
H52.17111.08433.35332.46951.86924.1314
H62.14721.08462.60793.09761.86923.6195
H71.96493.24571.02972.30304.13143.6195

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.627 C1 C2 H6 119.334
C1 N3 H7 112.114 C2 C1 N3 120.359
C2 C1 H4 117.376 N3 C1 H4 122.265
H5 C2 H6 119.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.019      
2 C -0.273      
3 N -0.483      
4 H 0.153      
5 H 0.164      
6 H 0.184      
7 H 0.274      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.004 1.817 0.000 2.076
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.217 -3.143 0.000
y -3.143 -17.842 0.000
z 0.000 0.000 -19.946
Traceless
 xyz
x 2.677 -3.143 0.000
y -3.143 0.239 0.000
z 0.000 0.000 -2.916
Polar
3z2-r2-5.833
x2-y21.625
xy-3.143
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.393 -0.376 0.000
y -0.376 3.968 0.000
z 0.000 0.000 1.605


<r2> (average value of r2) Å2
<r2> 45.620
(<r2>)1/2 6.754

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-133.205949
Energy at 298.15K-133.210134
HF Energy-133.205949
Nuclear repulsion energy64.469407
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 B3PW91/6-31G
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' 3344 3202 25.95      
2 A' 3285 3146 11.06      
3 A' 3174 3040 5.23      
4 A' 3170 3036 19.91      
5 A' 1526 1462 5.56      
6 A' 1471 1409 4.49      
7 A' 1388 1329 16.13      
8 A' 1241 1188 13.68      
9 A' 1159 1110 62.04      
10 A' 1008 965 1.07      
11 A' 492 472 8.99      
12 A" 1088 1042 60.75      
13 A" 857 821 87.73      
14 A" 694 665 18.58      
15 A" 501 480 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 12198.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11682.0 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 B3PW91/6-31G
ABC
1.96532 0.36242 0.30599

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.145 -0.358 0.000
N3 -1.267 0.042 0.000
H4 0.136 1.528 0.000
H5 2.138 0.077 0.000
H6 1.071 -1.443 0.000
H7 -1.341 -0.990 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39891.33031.08972.17002.17181.9648
C21.39892.44482.13851.08471.08762.5642
N31.33032.44482.04363.40582.76991.0344
H41.08972.13852.04362.47293.11442.9185
H52.17001.08473.40582.47291.85723.6388
H62.17181.08762.76993.11441.85722.4536
H71.96482.56421.03442.91853.63882.4536

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.273 C1 C2 H6 121.215
C1 N3 H7 111.766 C2 C1 N3 127.195
C2 C1 H4 117.945 N3 C1 H4 114.860
H5 C2 H6 117.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.014      
2 C -0.303      
3 N -0.467      
4 H 0.181      
5 H 0.172      
6 H 0.167      
7 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.303 -1.266 0.000 2.628
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.987 2.433 0.000
y 2.433 -16.009 0.000
z 0.000 0.000 -19.970
Traceless
 xyz
x -2.997 2.433 0.000
y 2.433 4.469 0.000
z 0.000 0.000 -1.472
Polar
3z2-r2-2.943
x2-y2-4.978
xy2.433
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.034 -0.011 0.000
y -0.011 4.160 0.000
z 0.000 0.000 1.603


<r2> (average value of r2) Å2
<r2> 45.876
(<r2>)1/2 6.773