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: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-132.481927
Energy at 298.15K-132.486141
HF Energy-132.481927
Nuclear repulsion energy64.790891
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 B1B95/3-21G*
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' 3321 3171 5.72      
2 A' 3312 3163 4.43      
3 A' 3202 3058 2.14      
4 A' 3088 2949 42.11      
5 A' 1543 1474 9.17      
6 A' 1492 1424 14.03      
7 A' 1332 1272 36.75      
8 A' 1230 1175 1.54      
9 A' 1122 1071 26.67      
10 A' 1010 964 16.24      
11 A' 490 468 11.71      
12 A" 1068 1020 0.63      
13 A" 853 815 30.33      
14 A" 686 655 123.03      
15 A" 565 540 19.50      

Unscaled Zero Point Vibrational Energy (zpe) 12157.2 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 11608.9 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 B1B95/3-21G*
ABC
2.07342 0.36765 0.31228

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
C2 1.157 -0.341 0.000
N3 -1.189 -0.174 0.000
H4 0.124 1.508 0.000
H5 2.138 0.113 0.000
H6 1.068 -1.419 0.000
H7 -1.953 0.524 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38641.32981.09232.16062.12901.9558
C21.38642.35172.11781.08091.08163.2284
N31.32982.35172.13333.33912.57781.0352
H41.09232.11782.13332.45013.07532.2983
H52.16061.08093.33912.45011.86824.1120
H62.12901.08162.57783.07531.86823.5925
H71.95583.22841.03522.29834.11203.5925

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.767 C1 C2 H6 118.717
C1 N3 H7 110.963 C2 C1 N3 119.939
C2 C1 H4 116.893 N3 C1 H4 123.168
H5 C2 H6 119.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 C -0.374      
3 N -0.514      
4 H 0.201      
5 H 0.214      
6 H 0.236      
7 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.812 1.686 0.000 1.872
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.079 -2.885 0.000
y -2.885 -17.667 0.000
z 0.000 0.000 -20.028
Traceless
 xyz
x 2.769 -2.885 0.000
y -2.885 0.386 0.000
z 0.000 0.000 -3.155
Polar
3z2-r2-6.310
x2-y21.588
xy-2.885
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.019 -0.453 0.000
y -0.453 3.675 0.000
z 0.000 0.000 1.360


<r2> (average value of r2) Å2
<r2> 45.217
(<r2>)1/2 6.724

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-132.482451
Energy at 298.15K-132.486643
HF Energy-132.482451
Nuclear repulsion energy64.703142
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 B1B95/3-21G*
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' 3289 3141 10.63      
2 A' 3260 3113 23.97      
3 A' 3183 3039 2.45      
4 A' 3171 3028 13.73      
5 A' 1540 1470 7.21      
6 A' 1463 1397 5.89      
7 A' 1393 1330 35.28      
8 A' 1194 1140 0.26      
9 A' 1157 1104 60.14      
10 A' 1012 967 0.36      
11 A' 491 469 8.47      
12 A" 1097 1047 54.80      
13 A" 862 823 88.17      
14 A" 691 660 14.74      
15 A" 515 491 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 12158.3 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 11610.0 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 B1B95/3-21G*
ABC
1.98499 0.36532 0.30854

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.442 0.000
C2 1.140 -0.349 0.000
N3 -1.266 0.037 0.000
H4 0.139 1.520 0.000
H5 2.127 0.092 0.000
H6 1.071 -1.431 0.000
H7 -1.313 -1.002 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38741.32941.08652.15602.15751.9524
C21.38742.43662.11951.08161.08432.5387
N31.32942.43662.04313.39392.75951.0405
H41.08652.11952.04312.44743.09412.9107
H52.15601.08163.39392.44741.85383.6106
H62.15751.08432.75953.09411.85382.4221
H71.95242.53871.04052.91073.61062.4221

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.172 C1 C2 H6 121.103
C1 N3 H7 110.350 C2 C1 N3 127.488
C2 C1 H4 117.388 N3 C1 H4 115.124
H5 C2 H6 117.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 C -0.405      
3 N -0.506      
4 H 0.235      
5 H 0.221      
6 H 0.215      
7 H 0.257      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.059 -1.180 0.000 2.374
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.588 2.194 0.000
y 2.194 -15.927 0.000
z 0.000 0.000 -20.052
Traceless
 xyz
x -2.599 2.194 0.000
y 2.194 4.394 0.000
z 0.000 0.000 -1.795
Polar
3z2-r2-3.589
x2-y2-4.662
xy2.194
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.570 0.009 0.000
y 0.009 3.936 0.000
z 0.000 0.000 1.340


<r2> (average value of r2) Å2
<r2> 45.492
(<r2>)1/2 6.745