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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-133.272701
Energy at 298.15K-133.276874
HF Energy-133.272701
Nuclear repulsion energy64.796570
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/cc-pVDZ
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 3321 0.19      
2 A' 3304 3166 2.51      
3 A' 3182 3049 2.77      
4 A' 3073 2945 47.88      
5 A' 1512 1449 10.33      
6 A' 1454 1393 2.82      
7 A' 1361 1305 35.08      
8 A' 1254 1202 6.96      
9 A' 1124 1078 21.45      
10 A' 991 949 10.00      
11 A' 484 463 10.64      
12 A" 1050 1007 0.00      
13 A" 808 774 7.85      
14 A" 675 647 93.35      
15 A" 529 507 5.46      

Unscaled Zero Point Vibrational Energy (zpe) 12133.0 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11627.0 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/cc-pVDZ
ABC
2.07566 0.36703 0.31188

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.151 -0.379 0.000
N3 -1.192 -0.135 0.000
H4 0.147 1.511 0.000
H5 2.148 0.061 0.000
H6 1.044 -1.465 0.000
H7 -1.904 0.605 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39971.31361.10312.17752.15261.9132
C21.39972.35522.13981.08981.09093.2094
N31.31362.35522.12183.34552.60151.0269
H41.10312.13982.12182.47113.10782.2426
H52.17751.08983.34552.47111.88274.0884
H62.15261.09092.60153.10781.88273.6020
H71.91323.20941.02692.24264.08843.6020

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.517 C1 C2 H6 119.083
C1 N3 H7 109.044 C2 C1 N3 120.429
C2 C1 H4 117.015 N3 C1 H4 122.556
H5 C2 H6 119.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.049      
2 C -0.003      
3 N -0.175      
4 H 0.014      
5 H 0.057      
6 H 0.059      
7 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.923 1.495 0.000 1.757
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.662 -2.596 0.000
y -2.596 -17.525 0.000
z 0.000 0.000 -19.817
Traceless
 xyz
x 2.009 -2.596 0.000
y -2.596 0.715 0.000
z 0.000 0.000 -2.724
Polar
3z2-r2-5.448
x2-y20.863
xy-2.596
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.428 -0.460 0.000
y -0.460 4.206 0.000
z 0.000 0.000 2.047


<r2> (average value of r2) Å2
<r2> 45.316
(<r2>)1/2 6.732

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-133.272445
Energy at 298.15K-133.276603
HF Energy-133.272445
Nuclear repulsion energy64.800650
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/cc-pVDZ
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' 3412 3269 6.19      
2 A' 3283 3146 5.85      
3 A' 3165 3033 3.04      
4 A' 3134 3003 21.64      
5 A' 1490 1428 5.36      
6 A' 1452 1391 3.79      
7 A' 1387 1329 12.99      
8 A' 1250 1198 31.79      
9 A' 1152 1104 30.48      
10 A' 983 942 0.90      
11 A' 488 467 7.90      
12 A" 1077 1033 46.93      
13 A" 814 780 57.28      
14 A" 683 655 5.27      
15 A" 489 468 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 12128.4 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11622.7 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/cc-pVDZ
ABC
1.96200 0.36846 0.31020

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.128 -0.384 0.000
N3 -1.257 0.070 0.000
H4 0.171 1.533 0.000
H5 2.137 0.028 0.000
H6 1.016 -1.471 0.000
H7 -1.287 -0.961 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40071.31291.09942.17822.17051.9076
C21.40072.42782.14271.09061.09302.4828
N31.31292.42782.04473.39522.74611.0309
H41.09942.14272.04472.47683.12092.8887
H52.17821.09063.39522.47681.87243.5646
H62.17051.09302.74613.12091.87242.3587
H71.90762.48281.03092.88873.56462.3587

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.425 C1 C2 H6 120.508
C1 N3 H7 108.359 C2 C1 N3 126.908
C2 C1 H4 117.465 N3 C1 H4 115.627
H5 C2 H6 118.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.034      
2 C -0.034      
3 N -0.173      
4 H 0.040      
5 H 0.060      
6 H 0.053      
7 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.952 -1.028 0.000 2.206
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.362 1.998 0.000
y 1.998 -16.199 0.000
z 0.000 0.000 -19.822
Traceless
 xyz
x -2.352 1.998 0.000
y 1.998 3.894 0.000
z 0.000 0.000 -1.542
Polar
3z2-r2-3.084
x2-y2-4.164
xy1.998
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.099 -0.110 0.000
y -0.110 4.359 0.000
z 0.000 0.000 2.060


<r2> (average value of r2) Å2
<r2> 45.278
(<r2>)1/2 6.729