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: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G
 hartrees
Energy at 0K-131.458951
Energy at 298.15K-131.462932
HF Energy-131.458951
Nuclear repulsion energy63.495468
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 PBE1PBE/STO-3G
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' 3615 3189 1.27      
2 A' 3505 3092 16.22      
3 A' 3445 3039 12.88      
4 A' 3413 3011 5.28      
5 A' 1635 1443 5.50      
6 A' 1542 1360 16.32      
7 A' 1428 1259 6.37      
8 A' 1248 1101 10.03      
9 A' 1153 1017 1.12      
10 A' 1007 888 0.78      
11 A' 470 415 6.78      
12 A" 1047 923 1.09      
13 A" 843 743 10.82      
14 A" 660 582 47.30      
15 A" 578 510 26.69      

Unscaled Zero Point Vibrational Energy (zpe) 12794.2 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 11285.7 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 PBE1PBE/STO-3G
ABC
1.97202 0.35455 0.30052

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
C2 1.181 -0.305 0.000
N3 -1.219 -0.231 0.000
H4 0.074 1.529 0.000
H5 2.159 0.186 0.000
H6 1.155 -1.399 0.000
H7 -1.944 0.565 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39011.38571.10402.17262.16141.9488
C21.39012.40172.14231.09401.09443.2443
N31.38572.40172.18433.40382.64621.0769
H41.10402.14232.18432.48003.12142.2365
H52.17261.09403.40382.48001.87614.1205
H62.16141.09442.64623.12141.87613.6695
H71.94883.24431.07692.23654.12053.6695

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.534 C1 C2 H6 120.440
C1 N3 H7 103.921 C2 C1 N3 119.814
C2 C1 H4 117.944 N3 C1 H4 122.242
H5 C2 H6 118.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 C -0.137      
3 N -0.240      
4 H 0.076      
5 H 0.088      
6 H 0.098      
7 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.759 1.515 0.000 1.695
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.991 -2.460 0.000
y -2.460 -16.589 0.000
z 0.000 0.000 -17.912
Traceless
 xyz
x 1.259 -2.460 0.000
y -2.460 0.362 0.000
z 0.000 0.000 -1.621
Polar
3z2-r2-3.243
x2-y20.598
xy-2.460
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.115 -0.436 0.000
y -0.436 2.157 0.000
z 0.000 0.000 0.705


<r2> (average value of r2) Å2
<r2> 45.750
(<r2>)1/2 6.764

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-131.460144
Energy at 298.15K-131.464129
HF Energy-131.460144
Nuclear repulsion energy63.553288
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 PBE1PBE/STO-3G
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' 3600 3175 0.80      
2 A' 3482 3072 21.59      
3 A' 3469 3060 8.56      
4 A' 3431 3026 12.47      
5 A' 1625 1433 1.37      
6 A' 1549 1366 6.61      
7 A' 1439 1269 20.31      
8 A' 1259 1110 19.84      
9 A' 1130 997 4.77      
10 A' 1034 912 3.75      
11 A' 487 429 5.16      
12 A" 1093 964 22.67      
13 A" 837 738 25.79      
14 A" 696 614 17.36      
15 A" 524 462 6.25      

Unscaled Zero Point Vibrational Energy (zpe) 12826.0 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 11313.8 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 PBE1PBE/STO-3G
ABC
1.89779 0.35492 0.29900

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 1.158 -0.311 0.000
N3 -1.303 -0.011 0.000
H4 0.099 1.553 0.000
H5 2.151 0.148 0.000
H6 1.111 -1.406 0.000
H7 -1.185 -1.084 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38931.38481.10112.17312.16871.9432
C21.38932.47962.14431.09421.09562.4668
N31.38482.47962.10063.45822.78861.0792
H41.10112.14432.10062.48733.12752.9326
H52.17311.09423.45822.48731.86973.5560
H62.16871.09562.78863.12751.86972.3185
H71.94322.46681.07922.93263.55602.3185

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.639 C1 C2 H6 121.103
C1 N3 H7 103.418 C2 C1 N3 126.725
C2 C1 H4 118.405 N3 C1 H4 114.870
H5 C2 H6 117.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.028      
2 C -0.148      
3 N -0.234      
4 H 0.091      
5 H 0.092      
6 H 0.085      
7 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.819 -0.902 0.000 2.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.622 1.389 0.000
y 1.389 -15.231 0.000
z 0.000 0.000 -17.920
Traceless
 xyz
x -3.046 1.389 0.000
y 1.389 3.540 0.000
z 0.000 0.000 -0.494
Polar
3z2-r2-0.988
x2-y2-4.391
xy1.389
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.589 0.043 0.000
y 0.043 2.497 0.000
z 0.000 0.000 0.674


<r2> (average value of r2) Å2
<r2> 45.618
(<r2>)1/2 6.754