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: ROHF/6-31G

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 ROHF/6-31G
 hartrees
Energy at 0K-132.387488
Energy at 298.15K-132.391666
HF Energy-132.387488
Nuclear repulsion energy65.162887
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 ROHF/6-31G
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' 3710 3321 0.78      
2 A' 3469 3106 6.79      
3 A' 3349 2998 5.71      
4 A' 3250 2909 47.66      
5 A' 1801 1612 39.45      
6 A' 1613 1444 12.93      
7 A' 1551 1389 50.66      
8 A' 1383 1239 26.09      
9 A' 1148 1028 70.20      
10 A' 1064 953 1.25      
11 A' 535 479 18.20      
12 A" 1242 1112 9.39      
13 A" 855 766 66.85      
14 A" 674 603 112.80      
15 A" 410 367 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 13026.9 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 11662.9 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 ROHF/6-31G
ABC
2.16331 0.36357 0.31126

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
C2 1.145 -0.450 0.000
N3 -1.184 -0.052 0.000
H4 0.200 1.482 0.000
H5 2.142 -0.058 0.000
H6 0.994 -1.510 0.000
H7 -1.919 0.634 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.43731.27401.08162.19412.16961.9312
C21.43732.36242.15071.07091.07053.2501
N31.27402.36242.06583.32532.62031.0056
H41.08162.15072.06582.47843.09522.2824
H52.19411.07093.32532.47841.85064.1192
H62.16961.07052.62033.09521.85063.6165
H71.93123.25011.00562.28244.11923.6165

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.338 C1 C2 H6 119.076
C1 N3 H7 115.300 C2 C1 N3 121.104
C2 C1 H4 116.554 N3 C1 H4 122.342
H5 C2 H6 119.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.046      
2 C -0.303      
3 N -0.580      
4 H 0.171      
5 H 0.171      
6 H 0.198      
7 H 0.296      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.277 2.025 0.000 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.247 -3.208 -0.003
y -3.208 -17.594 0.001
z -0.003 0.001 -20.275
Traceless
 xyz
x 1.688 -3.208 -0.003
y -3.208 1.167 0.001
z -0.003 0.001 -2.854
Polar
3z2-r2-5.709
x2-y20.347
xy-3.208
xz-0.003
yz0.001


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


<r2> (average value of r2) Å2
<r2> 45.613
(<r2>)1/2 6.754

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at ROHF/6-31G
 hartrees
Energy at 0K-132.385917
Energy at 298.15K-132.390056
HF Energy-132.385917
Nuclear repulsion energy65.075105
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 ROHF/6-31G
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' 3660 3277 4.65      
2 A' 3450 3089 10.90      
3 A' 3337 2988 12.04      
4 A' 3331 2983 19.50      
5 A' 1787 1600 37.61      
6 A' 1619 1450 6.76      
7 A' 1549 1387 1.80      
8 A' 1382 1237 122.12      
9 A' 1161 1039 26.24      
10 A' 1047 938 1.23      
11 A' 528 472 11.48      
12 A" 1248 1118 86.81      
13 A" 900 806 71.28      
14 A" 652 584 31.17      
15 A" 375 336 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 13013.6 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 11651.1 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 ROHF/6-31G
ABC
1.99186 0.36591 0.30912

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 1.123 -0.455 0.000
N3 -1.234 0.137 0.000
H4 0.226 1.504 0.000
H5 2.128 -0.084 0.000
H6 0.974 -1.518 0.000
H7 -1.429 -0.853 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44401.27371.07552.19452.19791.9353
C21.44402.43052.15491.07071.07342.5829
N31.27372.43051.99973.36922.75941.0090
H41.07552.15491.99972.47843.11322.8796
H52.19451.07073.36922.47841.84013.6387
H62.19791.07342.75943.11321.84012.4931
H71.93532.58291.00902.87963.63872.4931

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.829 C1 C2 H6 120.934
C1 N3 H7 115.465 C2 C1 N3 126.733
C2 C1 H4 116.826 N3 C1 H4 116.440
H5 C2 H6 118.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.058      
2 C -0.334      
3 N -0.574      
4 H 0.197      
5 H 0.183      
6 H 0.180      
7 H 0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.508 -1.467 0.000 2.905
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.326 3.185 -0.002
y 3.185 -16.674 -0.001
z -0.002 -0.001 -20.286
Traceless
 xyz
x -2.846 3.185 -0.002
y 3.185 4.132 -0.001
z -0.002 -0.001 -1.286
Polar
3z2-r2-2.572
x2-y2-4.652
xy3.185
xz-0.002
yz-0.001


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


<r2> (average value of r2) Å2
<r2> 45.836
(<r2>)1/2 6.770