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: HF/Def2TZVPP

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 HF/Def2TZVPP
 hartrees
Energy at 0K-132.521760
Energy at 298.15K-132.526030
HF Energy-132.521760
Nuclear repulsion energy65.154426
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 HF/Def2TZVPP
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' 3703 3357 0.65      
2 A' 3396 3078 6.73      
3 A' 3293 2985 7.39      
4 A' 3237 2934 35.92      
5 A' 1622 1470 12.65      
6 A' 1557 1411 11.16      
7 A' 1421 1288 24.32      
8 A' 1256 1139 18.01      
9 A' 1164 1055 18.75      
10 A' 1058 959 3.67      
11 A' 517 468 12.03      
12 A" 1070 970 0.89      
13 A" 833 755 17.92      
14 A" 714 647 105.11      
15 A" 562 509 11.04      

Unscaled Zero Point Vibrational Energy (zpe) 12700.7 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 11511.9 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 HF/Def2TZVPP
ABC
2.13246 0.36733 0.31336

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.155 -0.361 0.000
N3 -1.190 -0.148 0.000
H4 0.106 1.491 0.000
H5 2.127 0.091 0.000
H6 1.080 -1.430 0.000
H7 -1.911 0.550 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39171.31681.08012.15162.13861.9160
C21.39172.35492.12791.07191.07223.1987
N31.31682.35492.08903.32592.60731.0033
H41.08012.12792.08902.45833.07902.2257
H52.15161.07193.32592.45831.84714.0643
H62.13861.07222.60733.07901.84713.5872
H71.91603.19871.00332.22574.06433.5872

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.152 C1 C2 H6 119.884
C1 N3 H7 110.616 C2 C1 N3 120.762
C2 C1 H4 118.284 N3 C1 H4 120.954
H5 C2 H6 118.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.032      
2 C -0.091      
3 N -0.324      
4 H 0.056      
5 H 0.086      
6 H 0.084      
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
  0.845 1.688 0.000 1.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.890 -2.889 0.000
y -2.889 -17.921 0.000
z 0.000 0.000 -20.425
Traceless
 xyz
x 2.283 -2.889 0.000
y -2.889 0.737 0.000
z 0.000 0.000 -3.020
Polar
3z2-r2-6.039
x2-y21.031
xy-2.889
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.177 -0.275 0.000
y -0.275 4.253 0.000
z 0.000 0.000 3.106


<r2> (average value of r2) Å2
<r2> 45.341
(<r2>)1/2 6.734

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-132.520945
Energy at 298.15K-132.525222
HF Energy-132.520945
Nuclear repulsion energy65.214036
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 HF/Def2TZVPP
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' 3669 3326 0.43      
2 A' 3382 3065 11.22      
3 A' 3285 2978 10.47      
4 A' 3278 2971 15.92      
5 A' 1614 1463 5.75      
6 A' 1556 1410 1.65      
7 A' 1425 1292 46.94      
8 A' 1258 1140 7.77      
9 A' 1186 1075 32.43      
10 A' 1046 948 0.99      
11 A' 523 474 10.11      
12 A" 1098 995 57.40      
13 A" 833 755 70.16      
14 A" 725 657 9.16      
15 A" 551 500 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 12714.2 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 11524.2 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 HF/Def2TZVPP
ABC
1.96638 0.37328 0.31373

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.451 0.000
C2 1.131 -0.370 0.000
N3 -1.256 0.050 0.000
H4 0.147 1.516 0.000
H5 2.123 0.038 0.000
H6 1.026 -1.439 0.000
H7 -1.289 -0.952 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39811.31861.07462.16312.15061.9058
C21.39812.42432.12761.07281.07342.4896
N31.31862.42432.02873.37962.72541.0032
H41.07462.12762.02872.46803.08262.8554
H52.16311.07283.37962.46801.83933.5534
H62.15061.07342.72543.08261.83932.3664
H71.90582.48961.00322.85543.55342.3664

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.647 C1 C2 H6 120.386
C1 N3 H7 109.586 C2 C1 N3 126.320
C2 C1 H4 118.140 N3 C1 H4 115.540
H5 C2 H6 117.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.084      
2 C -0.116      
3 N -0.334      
4 H 0.071      
5 H 0.083      
6 H 0.063      
7 H 0.150      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.009 -1.064 0.000 2.273
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.065 2.204 0.000
y 2.204 -16.272 0.000
z 0.000 0.000 -20.406
Traceless
 xyz
x -2.726 2.204 0.000
y 2.204 4.464 0.000
z 0.000 0.000 -1.737
Polar
3z2-r2-3.475
x2-y2-4.793
xy2.204
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.934 -0.120 0.000
y -0.120 4.364 0.000
z 0.000 0.000 3.126


<r2> (average value of r2) Å2
<r2> 45.150
(<r2>)1/2 6.719