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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**
 hartrees
Energy at 0K-133.299124
Energy at 298.15K-133.303311
HF Energy-133.299124
Nuclear repulsion energy65.054459
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 mPW1PW91/6-311G**
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' 3495 3344 0.01      
2 A' 3287 3145 4.14      
3 A' 3174 3037 3.61      
4 A' 3066 2933 49.94      
5 A' 1519 1453 10.39      
6 A' 1463 1400 3.96      
7 A' 1365 1306 36.01      
8 A' 1258 1204 7.67      
9 A' 1119 1071 22.11      
10 A' 998 955 9.75      
11 A' 489 468 11.97      
12 A" 1056 1010 0.04      
13 A" 816 781 10.93      
14 A" 680 651 109.79      
15 A" 530 507 6.36      

Unscaled Zero Point Vibrational Energy (zpe) 12157.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11631.2 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 mPW1PW91/6-311G**
ABC
2.10158 0.36897 0.31386

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.149 -0.376 0.000
N3 -1.188 -0.134 0.000
H4 0.140 1.502 0.000
H5 2.139 0.060 0.000
H6 1.045 -1.454 0.000
H7 -1.902 0.593 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39571.30921.09532.16802.14271.9106
C21.39572.34922.13251.08191.08273.2015
N31.30922.34922.10783.33222.59411.0196
H41.09532.13252.10782.46443.09212.2360
H52.16801.08193.33222.46441.86794.0760
H62.14271.08272.59413.09211.86793.5889
H71.91063.20151.01962.23604.07603.5889

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.586 C1 C2 H6 119.118
C1 N3 H7 109.630 C2 C1 N3 120.534
C2 C1 H4 117.248 N3 C1 H4 122.218
H5 C2 H6 119.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.039      
2 C -0.188      
3 N -0.321      
4 H 0.098      
5 H 0.131      
6 H 0.141      
7 H 0.178      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.017 1.604 0.000 1.900
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.743 -2.782 0.000
y -2.782 -17.577 0.000
z 0.000 0.000 -20.076
Traceless
 xyz
x 2.083 -2.782 0.000
y -2.782 0.833 0.000
z 0.000 0.000 -2.916
Polar
3z2-r2-5.832
x2-y20.834
xy-2.782
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.540 -0.429 0.000
y -0.429 4.271 0.000
z 0.000 0.000 2.322


<r2> (average value of r2) Å2
<r2> 45.169
(<r2>)1/2 6.721

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-133.298438
Energy at 298.15K-133.302610
HF Energy-133.298438
Nuclear repulsion energy65.057584
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 mPW1PW91/6-311G**
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' 3443 3294 5.50      
2 A' 3267 3126 8.30      
3 A' 3158 3022 4.26      
4 A' 3126 2991 22.95      
5 A' 1502 1437 6.50      
6 A' 1459 1395 3.65      
7 A' 1390 1330 12.05      
8 A' 1248 1194 35.61      
9 A' 1148 1098 30.01      
10 A' 989 946 0.82      
11 A' 493 472 8.45      
12 A" 1084 1037 54.68      
13 A" 824 788 67.88      
14 A" 686 657 5.76      
15 A" 492 470 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 12154.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11628.0 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 mPW1PW91/6-311G**
ABC
1.97617 0.37109 0.31242

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.125 -0.381 0.000
N3 -1.253 0.067 0.000
H4 0.166 1.525 0.000
H5 2.127 0.028 0.000
H6 1.016 -1.461 0.000
H7 -1.289 -0.956 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39681.30911.09102.16782.16151.9058
C21.39682.41902.13391.08251.08502.4813
N31.30912.41902.03513.37962.73461.0237
H41.09102.13392.03512.46703.10462.8772
H52.16781.08253.37962.46701.85753.5549
H62.16151.08502.73463.10461.85752.3594
H71.90582.48131.02372.87723.55492.3594

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.419 C1 C2 H6 120.620
C1 N3 H7 108.950 C2 C1 N3 126.721
C2 C1 H4 117.604 N3 C1 H4 115.675
H5 C2 H6 117.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 C -0.220      
3 N -0.310      
4 H 0.128      
5 H 0.134      
6 H 0.131      
7 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.105 -1.071 0.000 2.362
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.687 2.120 0.000
y 2.120 -16.143 0.000
z 0.000 0.000 -20.076
Traceless
 xyz
x -2.577 2.120 0.000
y 2.120 4.239 0.000
z 0.000 0.000 -1.661
Polar
3z2-r2-3.323
x2-y2-4.544
xy2.120
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.267 -0.155 0.000
y -0.155 4.384 0.000
z 0.000 0.000 2.340


<r2> (average value of r2) Å2
<r2> 45.142
(<r2>)1/2 6.719