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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-133.276843
Energy at 298.15K-133.281019
HF Energy-133.276843
Nuclear repulsion energy64.901634
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 mPW1PW91/6-31+G**
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' 3518 3349 0.94      
2 A' 3311 3151 2.79      
3 A' 3197 3043 3.18      
4 A' 3092 2943 45.36      
5 A' 1526 1452 6.64      
6 A' 1473 1402 2.02      
7 A' 1369 1303 31.22      
8 A' 1264 1203 6.95      
9 A' 1121 1067 23.31      
10 A' 1002 954 10.12      
11 A' 489 465 13.59      
12 A" 1049 999 0.33      
13 A" 824 784 15.11      
14 A" 680 647 129.27      
15 A" 525 499 6.30      

Unscaled Zero Point Vibrational Energy (zpe) 12219.2 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 11630.2 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 mPW1PW91/6-31+G**
ABC
2.09686 0.36672 0.31213

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.153 -0.376 0.000
N3 -1.191 -0.135 0.000
H4 0.135 1.504 0.000
H5 2.141 0.066 0.000
H6 1.056 -1.456 0.000
H7 -1.911 0.588 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39931.31281.09572.16972.15021.9185
C21.39932.35632.13841.08311.08393.2118
N31.31282.35632.10853.33852.60691.0204
H41.09572.13842.10852.46843.10032.2414
H52.16971.08313.33852.46841.86944.0855
H62.15021.08392.60693.10031.86943.6032
H71.91853.21181.02042.24144.08553.6032

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.346 C1 C2 H6 119.427
C1 N3 H7 109.992 C2 C1 N3 120.610
C2 C1 H4 117.460 N3 C1 H4 121.930
H5 C2 H6 119.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.230      
2 C -0.150      
3 N -0.380      
4 H 0.146      
5 H 0.165      
6 H 0.184      
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
  1.154 1.761 0.000 2.106
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.986 -3.118 0.000
y -3.118 -17.863 0.000
z 0.000 0.000 -20.621
Traceless
 xyz
x 2.256 -3.118 0.000
y -3.118 0.940 0.000
z 0.000 0.000 -3.197
Polar
3z2-r2-6.393
x2-y20.878
xy-3.118
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.966 -0.300 0.000
y -0.300 4.540 0.000
z 0.000 0.000 3.063


<r2> (average value of r2) Å2
<r2> 45.577
(<r2>)1/2 6.751

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-133.275613
Energy at 298.15K-133.279772
HF Energy-133.275613
Nuclear repulsion energy64.896293
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 mPW1PW91/6-31+G**
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' 3466 3299 4.95      
2 A' 3291 3133 6.31      
3 A' 3181 3027 3.75      
4 A' 3159 3007 19.64      
5 A' 1510 1437 5.48      
6 A' 1465 1394 3.25      
7 A' 1389 1322 6.69      
8 A' 1249 1189 28.66      
9 A' 1148 1093 34.33      
10 A' 990 943 1.18      
11 A' 494 470 9.32      
12 A" 1080 1028 59.18      
13 A" 826 787 80.20      
14 A" 683 650 7.21      
15 A" 486 462 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 12208.9 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 11620.4 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 mPW1PW91/6-31+G**
ABC
1.96671 0.36899 0.31070

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.128 -0.381 0.000
N3 -1.256 0.065 0.000
H4 0.164 1.528 0.000
H5 2.130 0.031 0.000
H6 1.023 -1.462 0.000
H7 -1.298 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40101.31301.09102.17092.16801.9146
C21.40102.42552.13881.08371.08602.4944
N31.31302.42552.03813.38622.74361.0242
H41.09102.13882.03812.47103.11102.8839
H52.17091.08373.38622.47101.85923.5687
H62.16801.08602.74363.11101.85922.3759
H71.91462.49441.02422.88393.56872.3759

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.259 C1 C2 H6 120.799
C1 N3 H7 109.389 C2 C1 N3 126.657
C2 C1 H4 117.710 N3 C1 H4 115.633
H5 C2 H6 117.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.115      
2 C -0.270      
3 N -0.361      
4 H 0.163      
5 H 0.171      
6 H 0.163      
7 H 0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.335 -1.168 0.000 2.611
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.287 2.375 0.000
y 2.375 -16.250 0.000
z 0.000 0.000 -20.577
Traceless
 xyz
x -2.874 2.375 0.000
y 2.375 4.682 0.000
z 0.000 0.000 -1.809
Polar
3z2-r2-3.617
x2-y2-5.038
xy2.375
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.862 -0.290 0.000
y -0.290 4.558 0.000
z 0.000 0.000 3.061


<r2> (average value of r2) Å2
<r2> 45.577
(<r2>)1/2 6.751