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: B3PW91/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 B3PW91/TZVP
 hartrees
Energy at 0K-133.295473
Energy at 298.15K-133.299658
HF Energy-133.295473
Nuclear repulsion energy65.027381
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 B3PW91/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' 3466 3342 0.64      
2 A' 3271 3155 2.99      
3 A' 3161 3048 3.10      
4 A' 3048 2939 46.45      
5 A' 1514 1460 7.50      
6 A' 1461 1409 3.22      
7 A' 1354 1306 33.65      
8 A' 1257 1213 6.09      
9 A' 1112 1072 22.88      
10 A' 998 962 9.89      
11 A' 491 473 12.52      
12 A" 1056 1018 0.29      
13 A" 824 794 13.64      
14 A" 675 651 114.74      
15 A" 528 509 6.15      

Unscaled Zero Point Vibrational Energy (zpe) 12107.8 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 11675.6 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 B3PW91/TZVP
ABC
2.11093 0.36799 0.31336

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
C2 1.150 -0.375 0.000
N3 -1.189 -0.135 0.000
H4 0.136 1.501 0.000
H5 2.138 0.069 0.000
H6 1.057 -1.454 0.000
H7 -1.908 0.590 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39461.30961.09592.16552.14621.9164
C21.39462.35192.13241.08251.08343.2071
N31.30962.35192.10543.33332.60511.0208
H41.09592.13242.10542.46133.09542.2383
H52.16551.08253.33332.46131.86744.0795
H62.14621.08342.60513.09541.86743.6015
H71.91643.20711.02082.23834.07953.6015

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.386 C1 C2 H6 119.487
C1 N3 H7 110.019 C2 C1 N3 120.816
C2 C1 H4 117.289 N3 C1 H4 121.895
H5 C2 H6 119.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.140      
2 C -0.168      
3 N -0.230      
4 H 0.091      
5 H 0.131      
6 H 0.136      
7 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.101 1.674 0.000 2.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.935 -2.958 0.000
y -2.958 -17.793 0.000
z 0.000 0.000 -20.332
Traceless
 xyz
x 2.128 -2.958 0.000
y -2.958 0.840 0.000
z 0.000 0.000 -2.968
Polar
3z2-r2-5.936
x2-y20.859
xy-2.958
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.906 -0.377 0.000
y -0.377 4.490 0.000
z 0.000 0.000 2.873


<r2> (average value of r2) Å2
<r2> 45.367
(<r2>)1/2 6.736

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-133.294443
Energy at 298.15K-133.298605
HF Energy-133.294443
Nuclear repulsion energy65.032840
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 B3PW91/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' 3413 3291 6.93      
2 A' 3252 3136 6.94      
3 A' 3145 3033 3.99      
4 A' 3113 3002 20.86      
5 A' 1497 1444 5.48      
6 A' 1456 1404 3.57      
7 A' 1382 1333 7.47      
8 A' 1239 1195 31.98      
9 A' 1141 1100 31.79      
10 A' 987 952 0.87      
11 A' 494 476 8.75      
12 A" 1078 1039 57.20      
13 A" 822 793 68.19      
14 A" 681 657 7.92      
15 A" 485 468 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 12092.0 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 11660.3 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 B3PW91/TZVP
ABC
1.97897 0.37051 0.31208

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.126 -0.380 0.000
N3 -1.253 0.066 0.000
H4 0.165 1.525 0.000
H5 2.127 0.033 0.000
H6 1.022 -1.460 0.000
H7 -1.299 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39621.30931.09132.16682.16301.9128
C21.39622.42012.13331.08311.08552.4929
N31.30932.42012.03423.38022.73961.0248
H41.09132.13332.03422.46493.10582.8821
H52.16681.08313.38022.46491.85773.5667
H62.16301.08552.73963.10581.85772.3752
H71.91282.49291.02482.88213.56672.3752

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.330 C1 C2 H6 120.785
C1 N3 H7 109.463 C2 C1 N3 126.866
C2 C1 H4 117.577 N3 C1 H4 115.557
H5 C2 H6 117.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.099      
2 C -0.228      
3 N -0.222      
4 H 0.119      
5 H 0.132      
6 H 0.135      
7 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.228 -1.129 0.000 2.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.062 2.255 0.000
y 2.255 -16.290 0.000
z 0.000 0.000 -20.310
Traceless
 xyz
x -2.762 2.255 0.000
y 2.255 4.395 0.000
z 0.000 0.000 -1.634
Polar
3z2-r2-3.267
x2-y2-4.771
xy2.255
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.718 -0.219 0.000
y -0.219 4.580 0.000
z 0.000 0.000 2.866


<r2> (average value of r2) Å2
<r2> 45.348
(<r2>)1/2 6.734