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: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-133.250618
Energy at 298.15K-133.254729
HF Energy-133.250618
Nuclear repulsion energy64.385766
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 BLYP/6-31G(2df,p)
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' 3314 3295 2.42      
2 A' 3190 3172 5.95      
3 A' 3085 3068 3.24      
4 A' 2950 2934 55.66      
5 A' 1474 1466 5.68      
6 A' 1419 1411 2.36      
7 A' 1307 1300 34.73      
8 A' 1233 1227 2.74      
9 A' 1092 1086 21.76      
10 A' 966 961 12.75      
11 A' 471 468 8.99      
12 A" 1016 1010 0.06      
13 A" 801 796 9.89      
14 A" 639 636 77.59      
15 A" 525 522 5.44      

Unscaled Zero Point Vibrational Energy (zpe) 11740.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11675.7 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 BLYP/6-31G(2df,p)
ABC
2.07020 0.36073 0.30720

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.162 -0.371 0.000
N3 -1.203 -0.144 0.000
H4 0.143 1.513 0.000
H5 2.155 0.078 0.000
H6 1.077 -1.459 0.000
H7 -1.924 0.596 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40461.32781.10472.18172.16331.9324
C21.40462.37652.14251.08991.09083.2344
N31.32782.37652.13443.36582.63221.0328
H41.10472.14252.13442.47173.11522.2610
H52.18171.08993.36582.47171.87754.1120
H62.16331.09082.63223.11521.87753.6370
H71.93243.23441.03282.26104.11203.6370

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.482 C1 C2 H6 119.675
C1 N3 H7 109.260 C2 C1 N3 120.833
C2 C1 H4 116.752 N3 C1 H4 122.415
H5 C2 H6 118.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.082      
2 C -0.215      
3 N -0.364      
4 H 0.065      
5 H 0.111      
6 H 0.115      
7 H 0.207      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.028 1.415 0.000 1.749
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.920 -2.530 0.000
y -2.530 -17.698 0.000
z 0.000 0.000 -19.652
Traceless
 xyz
x 1.755 -2.530 0.000
y -2.530 0.588 0.000
z 0.000 0.000 -2.343
Polar
3z2-r2-4.687
x2-y20.778
xy-2.530
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.697 -0.511 0.000
y -0.511 4.327 0.000
z 0.000 0.000 2.226


<r2> (average value of r2) Å2
<r2> 45.862
(<r2>)1/2 6.772

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-133.250710
Energy at 298.15K-133.254801
HF Energy-133.250710
Nuclear repulsion energy64.387028
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 BLYP/6-31G(2df,p)
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' 3258 3240 14.38      
2 A' 3165 3147 11.11      
3 A' 3065 3048 5.03      
4 A' 3020 3003 24.76      
5 A' 1458 1450 4.48      
6 A' 1414 1407 3.61      
7 A' 1355 1347 11.80      
8 A' 1220 1213 27.93      
9 A' 1120 1113 29.27      
10 A' 963 958 0.12      
11 A' 479 476 7.37      
12 A" 1052 1046 32.47      
13 A" 804 799 49.46      
14 A" 658 654 9.82      
15 A" 465 463 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 11747.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11682.6 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 BLYP/6-31G(2df,p)
ABC
1.96129 0.36175 0.30542

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.140 -0.376 0.000
N3 -1.270 0.063 0.000
H4 0.164 1.534 0.000
H5 2.148 0.042 0.000
H6 1.043 -1.465 0.000
H7 -1.305 -0.973 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40571.32651.10032.18582.17731.9281
C21.40572.45002.14511.09111.09312.5168
N31.32652.45002.05443.41822.77261.0373
H41.10032.14512.05442.48243.12522.9061
H52.18581.09113.41822.48241.86843.5989
H62.17731.09312.77263.12521.86842.3989
H71.92812.51681.03732.90613.59892.3989

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.675 C1 C2 H6 120.717
C1 N3 H7 108.689 C2 C1 N3 127.424
C2 C1 H4 117.216 N3 C1 H4 115.360
H5 C2 H6 117.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.114      
2 C -0.252      
3 N -0.365      
4 H 0.088      
5 H 0.113      
6 H 0.105      
7 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.983 -0.948 0.000 2.198
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.521 1.870 0.000
y 1.870 -16.371 0.000
z 0.000 0.000 -19.661
Traceless
 xyz
x -2.505 1.870 0.000
y 1.870 3.720 0.000
z 0.000 0.000 -1.216
Polar
3z2-r2-2.431
x2-y2-4.150
xy1.870
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.327 -0.103 0.000
y -0.103 4.537 0.000
z 0.000 0.000 2.236


<r2> (average value of r2) Å2
<r2> 45.817
(<r2>)1/2 6.769