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/3-21G

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/3-21G
 hartrees
Energy at 0K-131.697015
Energy at 298.15K-131.701167
HF Energy-131.697015
Nuclear repulsion energy65.209119
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/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' 3597 3263 0.17      
2 A' 3456 3135 4.41      
3 A' 3342 3031 4.34      
4 A' 3229 2929 46.52      
5 A' 1764 1600 18.36      
6 A' 1605 1455 9.34      
7 A' 1544 1400 52.42      
8 A' 1385 1257 38.30      
9 A' 1129 1024 57.19      
10 A' 1026 931 7.73      
11 A' 524 476 16.48      
12 A" 1247 1131 6.56      
13 A" 846 767 65.59      
14 A" 641 582 103.02      
15 A" 413 375 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 12874.2 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 11676.9 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/3-21G
ABC
2.16199 0.36442 0.31185

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
C2 1.140 -0.462 0.000
N3 -1.182 -0.042 0.000
H4 0.224 1.477 0.000
H5 2.139 -0.077 0.000
H6 0.974 -1.518 0.000
H7 -1.907 0.666 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44081.26851.08122.19552.16851.9229
C21.44082.35992.14381.07011.06973.2493
N31.26852.35992.06963.32092.61331.0132
H41.08122.14382.06962.46533.08752.2803
H52.19551.07013.32092.46531.85334.1134
H62.16851.06972.61333.08751.85333.6156
H71.92293.24931.01322.28034.11343.6156

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.240 C1 C2 H6 118.739
C1 N3 H7 114.394 C2 C1 N3 121.027
C2 C1 H4 115.696 N3 C1 H4 123.277
H5 C2 H6 120.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.058      
2 C -0.401      
3 N -0.619      
4 H 0.211      
5 H 0.219      
6 H 0.247      
7 H 0.286      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.065 1.851 0.000 2.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.121 -2.971 -0.003
y -2.971 -17.394 0.001
z -0.003 0.001 -20.284
Traceless
 xyz
x 1.718 -2.971 -0.003
y -2.971 1.309 0.001
z -0.003 0.001 -3.027
Polar
3z2-r2-6.054
x2-y20.273
xy-2.971
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> 45.480
(<r2>)1/2 6.744

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at ROHF/3-21G
 hartrees
Energy at 0K-131.696761
Energy at 298.15K-131.700886
HF Energy-131.696761
Nuclear repulsion energy65.124991
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/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' 3554 3223 4.43      
2 A' 3437 3118 7.03      
3 A' 3326 3017 2.98      
4 A' 3306 2998 28.89      
5 A' 1754 1591 17.31      
6 A' 1618 1467 6.29      
7 A' 1552 1407 8.56      
8 A' 1388 1259 137.52      
9 A' 1136 1030 17.44      
10 A' 1013 918 2.80      
11 A' 526 477 9.73      
12 A" 1260 1143 77.76      
13 A" 897 814 55.21      
14 A" 625 567 35.17      
15 A" 379 344 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 12884.7 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 11686.4 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/3-21G
ABC
2.00391 0.36586 0.30938

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.119 -0.466 0.000
N3 -1.232 0.153 0.000
H4 0.250 1.496 0.000
H5 2.124 -0.097 0.000
H6 0.964 -1.527 0.000
H7 -1.427 -0.845 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44631.26781.07562.19282.19981.9268
C21.44632.43182.14611.06991.07262.5740
N31.26782.43182.00043.36522.76551.0168
H41.07562.14612.00042.45933.10672.8797
H52.19281.06993.36522.45931.84123.6281
H62.19981.07262.76553.10671.84122.4862
H71.92682.57401.01682.87973.62812.4862

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.522 C1 C2 H6 120.981
C1 N3 H7 114.561 C2 C1 N3 127.153
C2 C1 H4 115.861 N3 C1 H4 116.986
H5 C2 H6 118.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.069      
2 C -0.432      
3 N -0.617      
4 H 0.244      
5 H 0.230      
6 H 0.226      
7 H 0.280      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.195 -1.419 0.000 2.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.808 2.995 -0.002
y 2.995 -16.672 -0.001
z -0.002 -0.001 -20.299
Traceless
 xyz
x -2.322 2.995 -0.002
y 2.995 3.882 -0.001
z -0.002 -0.001 -1.559
Polar
3z2-r2-3.118
x2-y2-4.136
xy2.995
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> 45.691
(<r2>)1/2 6.760