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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/TZVP

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/TZVP
 hartrees
Energy at 0K-133.311219
Energy at 298.15K-133.315414
HF Energy-133.311219
Nuclear repulsion energy65.116074
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/TZVP
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 3334 0.67      
2 A' 3289 3138 2.71      
3 A' 3178 3032 2.99      
4 A' 3071 2929 43.76      
5 A' 1521 1451 8.58      
6 A' 1468 1401 3.48      
7 A' 1362 1299 32.03      
8 A' 1261 1203 6.79      
9 A' 1117 1066 22.30      
10 A' 1003 957 9.64      
11 A' 493 470 12.65      
12 A" 1062 1013 0.27      
13 A" 825 787 13.02      
14 A" 681 650 115.39      
15 A" 530 506 6.29      

Unscaled Zero Point Vibrational Energy (zpe) 12177.6 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 11617.4 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/TZVP
ABC
2.11500 0.36909 0.31425

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
C2 1.149 -0.374 0.000
N3 -1.187 -0.135 0.000
H4 0.135 1.500 0.000
H5 2.135 0.069 0.000
H6 1.054 -1.452 0.000
H7 -1.906 0.588 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39301.30791.09422.16292.14301.9137
C21.39302.34842.13051.08121.08203.2024
N31.30792.34842.10223.32882.60001.0188
H41.09422.13052.10222.45963.09152.2351
H52.16291.08123.32882.45961.86564.0742
H62.14301.08202.60003.09151.86563.5947
H71.91373.20241.01882.23514.07423.5947

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.394 C1 C2 H6 119.429
C1 N3 H7 110.050 C2 C1 N3 120.768
C2 C1 H4 117.363 N3 C1 H4 121.869
H5 C2 H6 119.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.147      
2 C -0.159      
3 N -0.221      
4 H 0.087      
5 H 0.128      
6 H 0.132      
7 H 0.179      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.086 1.680 0.000 2.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.904 -2.951 0.000
y -2.951 -17.776 0.000
z 0.000 0.000 -20.325
Traceless
 xyz
x 2.147 -2.951 0.000
y -2.951 0.839 0.000
z 0.000 0.000 -2.985
Polar
3z2-r2-5.970
x2-y20.872
xy-2.951
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.828 -0.366 0.000
y -0.366 4.441 0.000
z 0.000 0.000 2.852


<r2> (average value of r2) Å2
<r2> 45.261
(<r2>)1/2 6.728

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/TZVP
 hartrees
Energy at 0K-133.310194
Energy at 298.15K-133.314368
HF Energy-133.310194
Nuclear repulsion energy65.125321
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/TZVP
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' 3442 3283 5.95      
2 A' 3271 3121 6.38      
3 A' 3163 3017 3.61      
4 A' 3133 2989 20.02      
5 A' 1505 1436 5.59      
6 A' 1463 1395 3.51      
7 A' 1387 1324 8.67      
8 A' 1243 1186 30.79      
9 A' 1146 1094 32.33      
10 A' 992 946 1.00      
11 A' 496 473 8.84      
12 A" 1082 1032 57.88      
13 A" 824 786 68.29      
14 A" 687 655 7.49      
15 A" 490 468 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 12161.6 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 11602.2 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/TZVP
ABC
1.98068 0.37184 0.31307

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.124 -0.379 0.000
N3 -1.251 0.065 0.000
H4 0.164 1.524 0.000
H5 2.124 0.033 0.000
H6 1.019 -1.458 0.000
H7 -1.295 -0.957 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39451.30761.08972.16402.16001.9096
C21.39452.41592.13131.08171.08412.4873
N31.30762.41592.03213.37502.73351.0227
H41.08972.13132.03212.46273.10202.8779
H52.16401.08173.37502.46271.85583.5597
H62.16001.08412.73353.10201.85582.3681
H71.90962.48731.02272.87793.55972.3681

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.317 C1 C2 H6 120.747
C1 N3 H7 109.455 C2 C1 N3 126.746
C2 C1 H4 117.642 N3 C1 H4 115.612
H5 C2 H6 117.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.106      
2 C -0.220      
3 N -0.212      
4 H 0.115      
5 H 0.130      
6 H 0.132      
7 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.220 -1.130 0.000 2.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.040 2.255 0.000
y 2.255 -16.269 0.000
z 0.000 0.000 -20.303
Traceless
 xyz
x -2.754 2.255 0.000
y 2.255 4.402 0.000
z 0.000 0.000 -1.648
Polar
3z2-r2-3.297
x2-y2-4.771
xy2.255
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.636 -0.207 0.000
y -0.207 4.535 0.000
z 0.000 0.000 2.846


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