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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-133.297971
Energy at 298.15K-133.302153
HF Energy-133.297971
Nuclear repulsion energy65.074851
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/cc-pVTZ
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' 3467 3334 0.26      
2 A' 3265 3140 3.44      
3 A' 3156 3035 3.43      
4 A' 3045 2928 46.56      
5 A' 1510 1452 9.66      
6 A' 1458 1402 3.20      
7 A' 1357 1305 34.62      
8 A' 1252 1204 7.15      
9 A' 1113 1070 22.44      
10 A' 995 957 10.67      
11 A' 486 467 11.74      
12 A" 1052 1011 0.05      
13 A" 827 796 11.69      
14 A" 672 646 97.11      
15 A" 526 506 5.85      

Unscaled Zero Point Vibrational Energy (zpe) 12090.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11625.8 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/cc-pVTZ
ABC
2.11253 0.36859 0.31383

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
C2 1.149 -0.375 0.000
N3 -1.188 -0.135 0.000
H4 0.137 1.500 0.000
H5 2.136 0.068 0.000
H6 1.054 -1.453 0.000
H7 -1.906 0.590 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39391.30891.09472.16422.14391.9139
C21.39392.35012.13071.08141.08243.2039
N31.30892.35012.10433.33082.60151.0198
H41.09472.13072.10432.45973.09222.2359
H52.16421.08143.33082.45971.86604.0757
H62.14391.08242.60153.09221.86603.5968
H71.91393.20391.01982.23594.07573.5968

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.413 C1 C2 H6 119.413
C1 N3 H7 109.928 C2 C1 N3 120.776
C2 C1 H4 117.275 N3 C1 H4 121.950
H5 C2 H6 119.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.027      
2 C -0.182      
3 N -0.233      
4 H 0.067      
5 H 0.122      
6 H 0.122      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.061 1.546 0.000 1.875
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.874 -2.739 0.000
y -2.739 -17.675 0.000
z 0.000 0.000 -20.123
Traceless
 xyz
x 2.025 -2.739 0.000
y -2.739 0.824 0.000
z 0.000 0.000 -2.848
Polar
3z2-r2-5.697
x2-y20.801
xy-2.739
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.885 -0.423 0.000
y -0.423 4.579 0.000
z 0.000 0.000 2.844


<r2> (average value of r2) Å2
<r2> 45.232
(<r2>)1/2 6.725

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-133.297236
Energy at 298.15K-133.301401
HF Energy-133.297236
Nuclear repulsion energy65.097481
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/cc-pVTZ
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' 3414 3283 5.42      
2 A' 3246 3121 7.28      
3 A' 3140 3020 4.15      
4 A' 3102 2983 20.94      
5 A' 1493 1436 6.73      
6 A' 1451 1396 2.93      
7 A' 1385 1332 12.29      
8 A' 1240 1192 34.51      
9 A' 1142 1098 32.07      
10 A' 985 947 0.64      
11 A' 491 472 8.23      
12 A" 1078 1036 49.17      
13 A" 831 799 63.70      
14 A" 684 657 6.90      
15 A" 483 465 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 12082.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11618.3 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/cc-pVTZ
ABC
1.97611 0.37181 0.31293

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.124 -0.379 0.000
N3 -1.251 0.064 0.000
H4 0.166 1.525 0.000
H5 2.126 0.031 0.000
H6 1.015 -1.458 0.000
H7 -1.291 -0.959 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39501.30871.09072.16612.15861.9091
C21.39502.41632.13161.08211.08432.4841
N31.30872.41632.03563.37722.73011.0237
H41.09072.13162.03562.46453.10152.8800
H52.16611.08213.37722.46451.85703.5574
H62.15861.08432.73013.10151.85702.3600
H71.90912.48411.02372.88003.55742.3600

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.444 C1 C2 H6 120.558
C1 N3 H7 109.264 C2 C1 N3 126.663
C2 C1 H4 117.560 N3 C1 H4 115.776
H5 C2 H6 117.999
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 C -0.209      
3 N -0.246      
4 H 0.126      
5 H 0.116      
6 H 0.112      
7 H 0.129      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.105 -1.023 0.000 2.341
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.698 2.056 0.000
y 2.056 -16.244 0.000
z 0.000 0.000 -20.111
Traceless
 xyz
x -2.520 2.056 0.000
y 2.056 4.160 0.000
z 0.000 0.000 -1.640
Polar
3z2-r2-3.281
x2-y2-4.453
xy2.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.632 -0.197 0.000
y -0.197 4.676 0.000
z 0.000 0.000 2.861


<r2> (average value of r2) Å2
<r2> 45.126
(<r2>)1/2 6.718