return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/aug-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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-133.251479
Energy at 298.15K-133.255665
HF Energy-133.251479
Nuclear repulsion energy64.831113
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/aug-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' 3462 3462 4.07      
2 A' 3300 3300 1.18      
3 A' 3182 3182 2.57      
4 A' 3097 3097 32.81      
5 A' 1504 1504 9.04      
6 A' 1478 1478 2.89      
7 A' 1381 1381 35.23      
8 A' 1258 1258 8.57      
9 A' 1110 1110 22.25      
10 A' 994 994 8.85      
11 A' 491 491 13.41      
12 A" 1062 1062 0.04      
13 A" 833 833 9.99      
14 A" 698 698 106.95      
15 A" 502 502 2.04      

Unscaled Zero Point Vibrational Energy (zpe) 12175.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12175.9 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/aug-cc-pVDZ
ABC
2.07848 0.36678 0.31176

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
C2 1.151 -0.392 0.000
N3 -1.189 -0.122 0.000
H4 0.146 1.510 0.000
H5 2.147 0.041 0.000
H6 1.034 -1.473 0.000
H7 -1.906 0.608 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40821.30721.09922.18062.15771.9149
C21.40822.35542.15041.08681.08783.2157
N31.30722.35542.10863.34082.60221.0231
H41.09922.15042.10862.48223.11242.2409
H52.18061.08683.34082.48221.87954.0925
H62.15771.08782.60223.11241.87953.6025
H71.91493.21571.02312.24094.09253.6025

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.310 C1 C2 H6 119.087
C1 N3 H7 109.913 C2 C1 N3 120.274
C2 C1 H4 117.572 N3 C1 H4 122.153
H5 C2 H6 119.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.962      
2 C 0.722      
3 N -0.316      
4 H -0.511      
5 H -0.430      
6 H -0.443      
7 H 0.017      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.285 1.560 0.000 2.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.280 -2.877 0.000
y -2.877 -17.864 0.000
z 0.000 0.000 -20.716
Traceless
 xyz
x 2.010 -2.877 0.000
y -2.877 1.134 0.000
z 0.000 0.000 -3.145
Polar
3z2-r2-6.289
x2-y20.584
xy-2.877
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.416 -0.357 0.000
y -0.357 4.976 0.000
z 0.000 0.000 3.770


<r2> (average value of r2) Å2
<r2> 45.715
(<r2>)1/2 6.761

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-133.250239
Energy at 298.15K-133.254413
HF Energy-133.250239
Nuclear repulsion energy64.842328
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/aug-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' 3420 3420 3.32      
2 A' 3283 3283 3.84      
3 A' 3171 3171 2.10      
4 A' 3141 3141 16.33      
5 A' 1487 1487 7.91      
6 A' 1463 1463 1.94      
7 A' 1395 1395 6.81      
8 A' 1251 1251 45.61      
9 A' 1128 1128 23.47      
10 A' 980 980 0.20      
11 A' 498 498 8.10      
12 A" 1093 1093 52.46      
13 A" 837 837 62.43      
14 A" 702 702 3.69      
15 A" 472 472 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 12160.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12160.3 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/aug-cc-pVDZ
ABC
1.94563 0.36964 0.31062

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 1.125 -0.397 0.000
N3 -1.252 0.079 0.000
H4 0.182 1.534 0.000
H5 2.135 0.006 0.000
H6 0.997 -1.479 0.000
H7 -1.301 -0.947 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40991.30661.09592.18142.17411.9115
C21.40992.42382.14861.08741.08942.4875
N31.30662.42382.04283.38762.73581.0272
H41.09592.14862.04282.47983.12092.8905
H52.18141.08743.38762.47981.87033.5657
H62.17411.08942.73583.12091.87032.3589
H71.91152.48751.02722.89053.56572.3589

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.198 C1 C2 H6 120.350
C1 N3 H7 109.393 C2 C1 N3 126.273
C2 C1 H4 117.516 N3 C1 H4 116.211
H5 C2 H6 118.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.798      
2 C 0.884      
3 N -0.276      
4 H -0.406      
5 H -0.446      
6 H -0.523      
7 H -0.032      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.336 -1.066 0.000 2.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.100 2.168 0.000
y 2.168 -16.455 0.000
z 0.000 0.000 -20.697
Traceless
 xyz
x -2.525 2.168 0.000
y 2.168 4.444 0.000
z 0.000 0.000 -1.919
Polar
3z2-r2-3.838
x2-y2-4.646
xy2.168
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.245 -0.264 0.000
y -0.264 5.020 0.000
z 0.000 0.000 3.780


<r2> (average value of r2) Å2
<r2> 45.625
(<r2>)1/2 6.755