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*

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 BLYP/6-31G*
 hartrees
Energy at 0K-133.239897
Energy at 298.15K-133.243999
HF Energy-133.239897
Nuclear repulsion energy64.247856
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*
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' 3282 3256 9.25      
2 A' 3198 3172 8.56      
3 A' 3098 3073 4.41      
4 A' 2956 2932 62.61      
5 A' 1501 1489 4.57      
6 A' 1439 1427 1.80      
7 A' 1325 1314 39.61      
8 A' 1242 1232 2.51      
9 A' 1103 1094 21.70      
10 A' 974 966 11.33      
11 A' 477 473 9.58      
12 A" 1012 1004 0.14      
13 A" 785 779 10.53      
14 A" 644 639 94.58      
15 A" 524 520 5.70      

Unscaled Zero Point Vibrational Energy (zpe) 11779.7 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 11684.3 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 BLYP/6-31G*
ABC
2.05203 0.35984 0.30615

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
C2 1.164 -0.373 0.000
N3 -1.205 -0.145 0.000
H4 0.143 1.518 0.000
H5 2.159 0.076 0.000
H6 1.075 -1.462 0.000
H7 -1.926 0.599 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40831.33081.10662.18662.16781.9348
C21.40832.37932.14821.09211.09263.2394
N31.33082.37932.14063.37132.63311.0368
H41.10662.14822.14062.47843.12192.2645
H52.18661.09213.37132.47841.88144.1192
H62.16781.09262.63313.12191.88143.6414
H71.93483.23941.03682.26454.11923.6414

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.458 C1 C2 H6 119.649
C1 N3 H7 108.976 C2 C1 N3 120.578
C2 C1 H4 116.832 N3 C1 H4 122.590
H5 C2 H6 118.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.078      
2 C -0.247      
3 N -0.487      
4 H 0.100      
5 H 0.136      
6 H 0.150      
7 H 0.270      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.029 1.515 0.000 1.832
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.804 -2.720 0.000
y -2.720 -17.715 0.000
z 0.000 0.000 -19.765
Traceless
 xyz
x 1.936 -2.720 0.000
y -2.720 0.570 0.000
z 0.000 0.000 -2.505
Polar
3z2-r2-5.010
x2-y20.911
xy-2.720
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.584 -0.494 0.000
y -0.494 4.191 0.000
z 0.000 0.000 1.753


<r2> (average value of r2) Å2
<r2> 45.984
(<r2>)1/2 6.781

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-133.239869
Energy at 298.15K-133.243942
HF Energy-133.239869
Nuclear repulsion energy64.219745
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*
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' 3223 3197 27.11      
2 A' 3173 3148 13.67      
3 A' 3078 3053 6.39      
4 A' 3034 3009 27.92      
5 A' 1483 1471 3.95      
6 A' 1435 1423 5.42      
7 A' 1362 1351 12.28      
8 A' 1230 1220 29.35      
9 A' 1128 1119 27.32      
10 A' 968 960 0.09      
11 A' 480 477 7.34      
12 A" 1050 1041 38.91      
13 A" 790 783 58.25      
14 A" 653 648 9.46      
15 A" 464 460 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 11775.3 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 11679.9 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 BLYP/6-31G*
ABC
1.95649 0.35943 0.30364

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.143 -0.379 0.000
N3 -1.274 0.066 0.000
H4 0.163 1.536 0.000
H5 2.152 0.043 0.000
H6 1.050 -1.470 0.000
H7 -1.308 -0.975 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41011.32951.10162.18962.18481.9313
C21.41012.45812.15091.09311.09502.5228
N31.32952.45812.05563.42612.78551.0414
H41.10162.15092.05562.48683.13352.9098
H52.18961.09313.42612.48681.87163.6065
H62.18481.09502.78553.13351.87162.4091
H71.93132.52281.04142.90983.60652.4091

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.506 C1 C2 H6 120.901
C1 N3 H7 108.480 C2 C1 N3 127.574
C2 C1 H4 117.287 N3 C1 H4 115.140
H5 C2 H6 117.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.082      
2 C -0.270      
3 N -0.474      
4 H 0.125      
5 H 0.141      
6 H 0.137      
7 H 0.260      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.063 -1.035 0.000 2.308
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.639 2.001 0.000
y 2.001 -16.338 0.000
z 0.000 0.000 -19.780
Traceless
 xyz
x -2.580 2.001 0.000
y 2.001 3.872 0.000
z 0.000 0.000 -1.292
Polar
3z2-r2-2.584
x2-y2-4.302
xy2.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.224 -0.086 0.000
y -0.086 4.391 0.000
z 0.000 0.000 1.753


<r2> (average value of r2) Å2
<r2> 46.052
(<r2>)1/2 6.786