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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/aug-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 mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-133.316361
Energy at 298.15K-133.320551
HF Energy-133.316361
Nuclear repulsion energy65.154918
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/aug-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' 3499 3352 1.69      
2 A' 3282 3144 2.61      
3 A' 3173 3040 3.03      
4 A' 3070 2942 39.48      
5 A' 1515 1451 8.88      
6 A' 1465 1404 2.33      
7 A' 1363 1306 29.91      
8 A' 1255 1202 6.97      
9 A' 1116 1069 20.75      
10 A' 1000 958 10.64      
11 A' 488 468 12.33      
12 A" 1053 1009 0.44      
13 A" 833 798 11.78      
14 A" 678 649 100.02      
15 A" 524 502 5.87      

Unscaled Zero Point Vibrational Energy (zpe) 12155.5 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 11646.2 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/aug-cc-pVTZ
ABC
2.11892 0.36936 0.31453

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-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 -0.374 0.000
N3 -1.187 -0.135 0.000
H4 0.132 1.498 0.000
H5 2.133 0.070 0.000
H6 1.056 -1.451 0.000
H7 -1.907 0.584 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39251.30711.09272.16062.14271.9145
C21.39252.34742.13001.08001.08103.2020
N31.30712.34742.09903.32602.60041.0174
H41.09272.13002.09902.45823.09032.2348
H52.16061.08003.32602.45821.86374.0725
H62.14271.08102.60043.09031.86373.5943
H71.91453.20201.01742.23484.07253.5943

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.301 C1 C2 H6 119.520
C1 N3 H7 110.272 C2 C1 N3 120.774
C2 C1 H4 117.476 N3 C1 H4 121.750
H5 C2 H6 119.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.002      
2 C -0.635      
3 N -0.527      
4 H 0.417      
5 H 0.266      
6 H 0.366      
7 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.133 1.564 0.000 1.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.070 -2.851 0.000
y -2.851 -17.856 0.000
z 0.000 0.000 -20.391
Traceless
 xyz
x 2.054 -2.851 0.000
y -2.851 0.874 0.000
z 0.000 0.000 -2.928
Polar
3z2-r2-5.855
x2-y20.786
xy-2.851
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.337 -0.326 0.000
y -0.326 4.996 0.000
z 0.000 0.000 3.752


<r2> (average value of r2) Å2
<r2> 45.294
(<r2>)1/2 6.730

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-133.315383
Energy at 298.15K-133.319557
HF Energy-133.315383
Nuclear repulsion energy65.186130
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/aug-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' 3447 3303 3.95      
2 A' 3264 3127 6.07      
3 A' 3158 3026 3.39      
4 A' 3125 2995 18.01      
5 A' 1499 1437 6.53      
6 A' 1457 1396 2.49      
7 A' 1387 1329 10.10      
8 A' 1241 1189 30.15      
9 A' 1145 1097 31.77      
10 A' 988 947 0.56      
11 A' 492 471 8.22      
12 A" 1080 1035 50.11      
13 A" 834 799 63.35      
14 A" 689 660 6.29      
15 A" 486 465 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 12146.1 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 11637.1 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/aug-cc-pVTZ
ABC
1.97426 0.37330 0.31394

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.122 -0.378 0.000
N3 -1.249 0.062 0.000
H4 0.164 1.525 0.000
H5 2.122 0.032 0.000
H6 1.012 -1.455 0.000
H7 -1.291 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39361.30711.08882.16292.15561.9097
C21.39362.41132.13031.08061.08282.4824
N31.30712.41132.03373.37122.72231.0212
H41.08882.13032.03372.46283.09812.8783
H52.16291.08063.37122.46281.85553.5543
H62.15561.08282.72233.09811.85552.3561
H71.90972.48241.02122.87833.55432.3561

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.381 C1 C2 H6 120.510
C1 N3 H7 109.595 C2 C1 N3 126.438
C2 C1 H4 117.699 N3 C1 H4 115.863
H5 C2 H6 118.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.015      
2 C -0.619      
3 N -0.545      
4 H 0.448      
5 H 0.281      
6 H 0.360      
7 H 0.091      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.194 -1.023 0.000 2.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.986 2.106 0.000
y 2.106 -16.327 0.000
z 0.000 0.000 -20.363
Traceless
 xyz
x -2.641 2.106 0.000
y 2.106 4.348 0.000
z 0.000 0.000 -1.707
Polar
3z2-r2-3.415
x2-y2-4.659
xy2.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.160 -0.237 0.000
y -0.237 5.028 0.000
z 0.000 0.000 3.766


<r2> (average value of r2) Å2
<r2> 45.153
(<r2>)1/2 6.720