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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/TZVP

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/TZVP
 hartrees
Energy at 0K-133.276276
Energy at 298.15K-133.280467
HF Energy-133.276276
Nuclear repulsion energy65.116353
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/TZVP
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' 3468 3281 3.50      
2 A' 3288 3111 0.66      
3 A' 3175 3004 2.09      
4 A' 3087 2921 31.82      
5 A' 1518 1436 8.87      
6 A' 1488 1408 2.40      
7 A' 1386 1312 36.74      
8 A' 1266 1198 9.41      
9 A' 1098 1039 27.61      
10 A' 1005 951 6.95      
11 A' 500 473 13.84      
12 A" 1079 1021 0.02      
13 A" 819 775 10.24      
14 A" 700 663 123.74      
15 A" 504 477 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 12190.9 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 11535.0 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 M06-2X/TZVP
ABC
2.10811 0.36919 0.31417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.147 -0.391 0.000
N3 -1.185 -0.119 0.000
H4 0.148 1.500 0.000
H5 2.138 0.037 0.000
H6 1.031 -1.466 0.000
H7 -1.901 0.607 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40261.30081.09312.17192.14641.9108
C21.40262.34762.13811.08001.08103.2072
N31.30082.34762.09773.32722.59301.0200
H41.09312.13812.09772.46993.09412.2359
H52.17191.08003.32722.46991.86644.0798
H62.14641.08102.59303.09411.86643.5908
H71.91083.20721.02002.23594.07983.5908

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.509 C1 C2 H6 119.023
C1 N3 H7 110.258 C2 C1 N3 120.488
C2 C1 H4 117.360 N3 C1 H4 122.152
H5 C2 H6 119.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 C -0.234      
3 N -0.293      
4 H 0.109      
5 H 0.148      
6 H 0.162      
7 H 0.191      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.261 1.695 0.000 2.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.135 -3.008 0.000
y -3.008 -17.824 0.000
z 0.000 0.000 -20.601
Traceless
 xyz
x 2.077 -3.008 0.000
y -3.008 1.044 0.000
z 0.000 0.000 -3.121
Polar
3z2-r2-6.242
x2-y20.689
xy-3.008
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.884 -0.379 0.000
y -0.379 4.371 0.000
z 0.000 0.000 2.916


<r2> (average value of r2) Å2
<r2> 45.388
(<r2>)1/2 6.737

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/TZVP
 hartrees
Energy at 0K-133.275003
Energy at 298.15K-133.279182
HF Energy-133.275003
Nuclear repulsion energy65.120617
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/TZVP
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' 3429 3244 3.31      
2 A' 3273 3097 2.93      
3 A' 3166 2995 1.79      
4 A' 3136 2967 15.35      
5 A' 1506 1425 6.97      
6 A' 1473 1394 1.98      
7 A' 1401 1326 4.60      
8 A' 1252 1185 49.24      
9 A' 1122 1061 22.62      
10 A' 993 939 0.36      
11 A' 507 480 8.78      
12 A" 1098 1039 60.16      
13 A" 818 774 71.27      
14 A" 703 665 3.53      
15 A" 478 452 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 12176.6 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 11521.5 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/TZVP
ABC
1.97168 0.37196 0.31293

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.121 -0.396 0.000
N3 -1.247 0.081 0.000
H4 0.180 1.524 0.000
H5 2.125 0.003 0.000
H6 0.999 -1.472 0.000
H7 -1.305 -0.942 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40441.30041.08922.17172.16541.9075
C21.40442.41582.13781.08031.08292.4869
N31.30042.41582.02973.37322.73001.0241
H41.08922.13782.02972.46883.10532.8783
H52.17171.08033.37322.46881.85603.5579
H62.16541.08292.73003.10531.85602.3636
H71.90752.48691.02412.87833.55792.3636

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.312 C1 C2 H6 120.505
C1 N3 H7 109.719 C2 C1 N3 126.505
C2 C1 H4 117.483 N3 C1 H4 116.013
H5 C2 H6 118.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.037      
2 C -0.294      
3 N -0.286      
4 H 0.136      
5 H 0.148      
6 H 0.158      
7 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.389 -1.180 0.000 2.665
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.204 2.308 0.000
y 2.308 -16.444 0.000
z 0.000 0.000 -20.574
Traceless
 xyz
x -2.695 2.308 0.000
y 2.308 4.445 0.000
z 0.000 0.000 -1.750
Polar
3z2-r2-3.499
x2-y2-4.760
xy2.308
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.702 -0.221 0.000
y -0.221 4.478 0.000
z 0.000 0.000 2.900


<r2> (average value of r2) Å2
<r2> 45.373
(<r2>)1/2 6.736