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: wB97X-D/6-31+G**

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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-133.262664
Energy at 298.15K-133.266827
HF Energy-133.262664
Nuclear repulsion energy64.867089
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 wB97X-D/6-31+G**
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' 3528 3359 1.02      
2 A' 3308 3151 3.66      
3 A' 3194 3041 3.72      
4 A' 3096 2949 45.23      
5 A' 1532 1459 6.63      
6 A' 1482 1411 1.83      
7 A' 1375 1310 34.04      
8 A' 1268 1208 6.94      
9 A' 1120 1067 24.12      
10 A' 1012 964 8.97      
11 A' 499 475 13.90      
12 A" 1043 993 0.13      
13 A" 808 770 11.16      
14 A" 674 642 136.24      
15 A" 504 480 4.41      

Unscaled Zero Point Vibrational Energy (zpe) 12221.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 11638.8 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 wB97X-D/6-31+G**
ABC
2.09181 0.36657 0.31191

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.153 -0.370 0.000
N3 -1.190 -0.143 0.000
H4 0.123 1.507 0.000
H5 2.141 0.077 0.000
H6 1.062 -1.452 0.000
H7 -1.913 0.579 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39721.31591.09552.16832.15051.9201
C21.39722.35472.14131.08471.08543.2102
N31.31592.35472.10863.33892.60491.0213
H41.09552.14132.10862.47313.10402.2382
H52.16831.08473.33892.47311.87204.0856
H62.15051.08542.60493.10401.87203.6019
H71.92013.21021.02132.23824.08563.6019

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.255 C1 C2 H6 119.519
C1 N3 H7 109.845 C2 C1 N3 120.403
C2 C1 H4 117.910 N3 C1 H4 121.687
H5 C2 H6 119.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.169      
2 C -0.174      
3 N -0.407      
4 H 0.140      
5 H 0.162      
6 H 0.184      
7 H 0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.212 1.799 0.000 2.169
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.998 -3.161 0.000
y -3.161 -17.838 0.000
z 0.000 0.000 -20.631
Traceless
 xyz
x 2.237 -3.161 0.000
y -3.161 0.976 0.000
z 0.000 0.000 -3.213
Polar
3z2-r2-6.425
x2-y20.841
xy-3.161
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.040 -0.294 0.000
y -0.294 4.550 0.000
z 0.000 0.000 3.087


<r2> (average value of r2) Å2
<r2> 45.601
(<r2>)1/2 6.753

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-133.261395
Energy at 298.15K-133.265539
HF Energy-133.261395
Nuclear repulsion energy64.865995
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 wB97X-D/6-31+G**
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' 3475 3309 5.13      
2 A' 3291 3134 7.01      
3 A' 3178 3027 3.59      
4 A' 3165 3014 21.66      
5 A' 1516 1444 5.54      
6 A' 1474 1404 3.53      
7 A' 1391 1325 5.75      
8 A' 1251 1192 34.06      
9 A' 1144 1089 31.33      
10 A' 996 948 0.93      
11 A' 505 481 9.80      
12 A" 1072 1021 59.45      
13 A" 812 774 84.68      
14 A" 675 643 3.91      
15 A" 468 445 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 12207.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 11624.7 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 wB97X-D/6-31+G**
ABC
1.95803 0.36920 0.31063

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.452 0.000
C2 1.131 -0.381 0.000
N3 -1.259 0.063 0.000
H4 0.161 1.529 0.000
H5 2.138 0.025 0.000
H6 1.016 -1.461 0.000
H7 -1.291 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40481.31751.08852.18042.16641.9120
C21.40482.43092.14201.08581.08652.4902
N31.31752.43092.04033.39732.73841.0216
H41.08852.14202.04032.48423.10992.8795
H52.18041.08583.39732.48421.86243.5676
H62.16641.08652.73843.10991.86242.3616
H71.91202.49021.02162.87953.56762.3616

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.674 C1 C2 H6 120.285
C1 N3 H7 108.988 C2 C1 N3 126.463
C2 C1 H4 117.877 N3 C1 H4 115.659
H5 C2 H6 118.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.070      
2 C -0.278      
3 N -0.388      
4 H 0.158      
5 H 0.170      
6 H 0.161      
7 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.408 -1.175 0.000 2.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.353 2.393 0.000
y 2.393 -16.215 0.000
z 0.000 0.000 -20.587
Traceless
 xyz
x -2.952 2.393 0.000
y 2.393 4.755 0.000
z 0.000 0.000 -1.803
Polar
3z2-r2-3.606
x2-y2-5.138
xy2.393
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.936 -0.290 0.000
y -0.290 4.568 0.000
z 0.000 0.000 3.078


<r2> (average value of r2) Å2
<r2> 45.596
(<r2>)1/2 6.752