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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/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 M06-2X/cc-pVTZ
 hartrees
Energy at 0K-133.281006
Energy at 298.15K-133.285190
HF Energy-133.281006
Nuclear repulsion energy65.158612
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 M06-2X/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' 3465 3309 2.87      
2 A' 3281 3133 0.98      
3 A' 3169 3027 2.36      
4 A' 3082 2944 34.36      
5 A' 1513 1445 9.61      
6 A' 1486 1420 2.55      
7 A' 1386 1324 37.24      
8 A' 1263 1207 11.06      
9 A' 1100 1051 26.12      
10 A' 1003 958 7.98      
11 A' 497 475 12.98      
12 A" 1074 1026 0.04      
13 A" 818 781 8.43      
14 A" 693 662 104.24      
15 A" 500 477 3.02      

Unscaled Zero Point Vibrational Energy (zpe) 12165.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 11618.9 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 M06-2X/cc-pVTZ
ABC
2.11117 0.36960 0.31453

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.146 -0.392 0.000
N3 -1.185 -0.118 0.000
H4 0.150 1.498 0.000
H5 2.137 0.035 0.000
H6 1.029 -1.465 0.000
H7 -1.898 0.609 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40221.29991.09212.17082.14461.9078
C21.40222.34662.13611.07891.08003.2043
N31.29992.34662.09673.32522.59101.0190
H41.09212.13612.09672.46743.09092.2331
H52.17081.07893.32522.46741.86514.0757
H62.14461.08002.59103.09091.86513.5874
H71.90783.20431.01902.23314.07573.5874

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.524 C1 C2 H6 118.964
C1 N3 H7 110.127 C2 C1 N3 120.503
C2 C1 H4 117.280 N3 C1 H4 122.217
H5 C2 H6 119.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.021      
2 C -0.298      
3 N -0.293      
4 H 0.086      
5 H 0.160      
6 H 0.167      
7 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.214 1.554 0.000 1.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.073 -2.770 0.000
y -2.770 -17.713 0.000
z 0.000 0.000 -20.389
Traceless
 xyz
x 1.978 -2.770 0.000
y -2.770 1.018 0.000
z 0.000 0.000 -2.996
Polar
3z2-r2-5.992
x2-y20.640
xy-2.770
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.850 -0.430 0.000
y -0.430 4.484 0.000
z 0.000 0.000 2.851


<r2> (average value of r2) Å2
<r2> 45.264
(<r2>)1/2 6.728

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/cc-pVTZ
 hartrees
Energy at 0K-133.280107
Energy at 298.15K-133.284290
HF Energy-133.280107
Nuclear repulsion energy65.176707
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 M06-2X/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' 3424 3270 2.55      
2 A' 3266 3119 3.36      
3 A' 3159 3017 2.04      
4 A' 3127 2986 16.38      
5 A' 1500 1432 7.52      
6 A' 1472 1406 2.11      
7 A' 1404 1341 8.51      
8 A' 1256 1199 52.59      
9 A' 1124 1074 22.65      
10 A' 990 946 0.16      
11 A' 506 483 8.29      
12 A" 1099 1050 51.22      
13 A" 827 790 64.27      
14 A" 705 674 2.20      
15 A" 475 454 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 12165.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 11619.7 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 M06-2X/cc-pVTZ
ABC
1.97091 0.37296 0.31361

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.120 -0.395 0.000
N3 -1.246 0.080 0.000
H4 0.183 1.524 0.000
H5 2.124 0.001 0.000
H6 0.993 -1.470 0.000
H7 -1.298 -0.942 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40331.29981.08882.17092.16141.9038
C21.40332.41302.13561.07941.08182.4793
N31.29982.41302.03113.37072.72251.0232
H41.08882.13562.03112.46723.10092.8763
H52.17091.07943.37072.46721.85533.5498
H62.16141.08182.72253.10091.85532.3510
H71.90382.47931.02322.87633.54982.3510

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.404 C1 C2 H6 120.307
C1 N3 H7 109.503 C2 C1 N3 126.380
C2 C1 H4 117.398 N3 C1 H4 116.221
H5 C2 H6 118.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 C -0.321      
3 N -0.314      
4 H 0.145      
5 H 0.152      
6 H 0.155      
7 H 0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.253 -1.069 0.000 2.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.819 2.114 0.000
y 2.114 -16.406 0.000
z 0.000 0.000 -20.374
Traceless
 xyz
x -2.429 2.114 0.000
y 2.114 4.191 0.000
z 0.000 0.000 -1.762
Polar
3z2-r2-3.523
x2-y2-4.413
xy2.114
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.601 -0.189 0.000
y -0.189 4.602 0.000
z 0.000 0.000 2.859


<r2> (average value of r2) Å2
<r2> 45.165
(<r2>)1/2 6.720