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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/6-31G

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 mPW1PW91/6-31G
 hartrees
Energy at 0K-133.221624
Energy at 298.15K-133.225856
HF Energy-133.221624
Nuclear repulsion energy64.660268
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 mPW1PW91/6-31G
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' 3437 3254 5.72      
2 A' 3328 3151 5.74      
3 A' 3211 3040 4.19      
4 A' 3107 2941 48.03      
5 A' 1556 1473 8.16      
6 A' 1498 1418 7.39      
7 A' 1344 1272 35.81      
8 A' 1281 1212 2.34      
9 A' 1137 1077 33.19      
10 A' 1018 964 13.87      
11 A' 501 474 13.39      
12 A" 1071 1014 0.06      
13 A" 857 811 22.98      
14 A" 701 664 148.05      
15 A" 553 524 8.83      

Unscaled Zero Point Vibrational Energy (zpe) 12300.6 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 11643.8 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 mPW1PW91/6-31G
ABC
2.08282 0.36432 0.31008

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 1.162 -0.349 0.000
N3 -1.193 -0.163 0.000
H4 0.116 1.509 0.000
H5 2.144 0.104 0.000
H6 1.080 -1.429 0.000
H7 -1.960 0.520 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39431.32831.09372.16792.14331.9629
C21.39432.36182.13251.08251.08293.2407
N31.32832.36182.12353.34792.60221.0271
H41.09372.13252.12352.46743.09272.3004
H52.16791.08253.34792.46741.86654.1259
H62.14331.08292.60223.09271.86653.6117
H71.96293.24071.02712.30044.12593.6117

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.644 C1 C2 H6 119.279
C1 N3 H7 112.254 C2 C1 N3 120.309
C2 C1 H4 117.483 N3 C1 H4 122.208
H5 C2 H6 119.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.024      
2 C -0.280      
3 N -0.488      
4 H 0.159      
5 H 0.167      
6 H 0.188      
7 H 0.277      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.993 1.833 0.000 2.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.190 -3.149 0.000
y -3.149 -17.834 0.000
z 0.000 0.000 -19.961
Traceless
 xyz
x 2.707 -3.149 0.000
y -3.149 0.241 0.000
z 0.000 0.000 -2.948
Polar
3z2-r2-5.897
x2-y21.644
xy-3.149
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.320 -0.362 0.000
y -0.362 3.919 0.000
z 0.000 0.000 1.603


<r2> (average value of r2) Å2
<r2> 45.504
(<r2>)1/2 6.746

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-133.220879
Energy at 298.15K-133.225080
HF Energy-133.220879
Nuclear repulsion energy64.576773
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 mPW1PW91/6-31G
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' 3376 3196 22.29      
2 A' 3306 3129 10.25      
3 A' 3196 3026 10.05      
4 A' 3191 3020 13.53      
5 A' 1535 1453 5.80      
6 A' 1479 1400 4.42      
7 A' 1394 1319 17.34      
8 A' 1246 1179 12.03      
9 A' 1166 1104 62.97      
10 A' 1014 960 1.35      
11 A' 495 469 9.18      
12 A" 1093 1035 61.91      
13 A" 862 816 89.60      
14 A" 701 664 18.57      
15 A" 508 481 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 12280.5 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 11624.7 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 mPW1PW91/6-31G
ABC
1.96755 0.36391 0.30711

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.142 -0.357 0.000
N3 -1.265 0.040 0.000
H4 0.134 1.526 0.000
H5 2.135 0.077 0.000
H6 1.068 -1.440 0.000
H7 -1.338 -0.989 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39681.32861.08762.16652.16801.9626
C21.39682.43972.13591.08281.08582.5597
N31.32862.43972.04093.39972.76261.0318
H41.08762.13592.04092.47033.10962.9143
H52.16651.08283.39972.47031.85453.6325
H62.16801.08582.76263.10961.85452.4476
H71.96262.55971.03182.91433.63252.4476

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.272 C1 C2 H6 121.179
C1 N3 H7 111.888 C2 C1 N3 127.054
C2 C1 H4 118.038 N3 C1 H4 114.909
H5 C2 H6 117.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.017      
2 C -0.311      
3 N -0.473      
4 H 0.186      
5 H 0.176      
6 H 0.171      
7 H 0.268      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.306 -1.271 0.000 2.633
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.993 2.443 0.000
y 2.443 -15.985 0.000
z 0.000 0.000 -19.984
Traceless
 xyz
x -3.009 2.443 0.000
y 2.443 4.504 0.000
z 0.000 0.000 -1.495
Polar
3z2-r2-2.989
x2-y2-5.009
xy2.443
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.964 -0.009 0.000
y -0.009 4.112 0.000
z 0.000 0.000 1.601


<r2> (average value of r2) Å2
<r2> 45.753
(<r2>)1/2 6.764