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: PBEPBEultrafine/aug-cc-pVDZ

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 PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-133.145885
Energy at 298.15K-133.149998
HF Energy-133.145885
Nuclear repulsion energy64.293653
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 PBEPBEultrafine/aug-cc-pVDZ
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' 3353 3332 1.27      
2 A' 3207 3187 3.56      
3 A' 3089 3070 2.98      
4 A' 2974 2956 49.09      
5 A' 1468 1459 4.48      
6 A' 1407 1399 2.16      
7 A' 1310 1302 33.72      
8 A' 1227 1219 3.63      
9 A' 1097 1090 21.90      
10 A' 959 953 11.86      
11 A' 471 468 11.24      
12 A" 999 993 0.80      
13 A" 818 813 13.46      
14 A" 640 636 94.53      
15 A" 508 505 4.42      

Unscaled Zero Point Vibrational Energy (zpe) 11762.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11690.8 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
2.04771 0.36103 0.30692

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
C2 1.162 -0.375 0.000
N3 -1.201 -0.142 0.000
H4 0.136 1.522 0.000
H5 2.161 0.077 0.000
H6 1.069 -1.469 0.000
H7 -1.926 0.595 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40801.32661.11052.18782.17081.9341
C21.40802.37452.15691.09661.09793.2367
N31.32662.37452.13573.36922.62951.0337
H41.11052.15692.13572.48733.13362.2617
H52.18781.09663.36922.48731.89304.1196
H62.17081.09792.62953.13361.89303.6373
H71.93413.23671.03372.26174.11963.6373

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.239 C1 C2 H6 119.550
C1 N3 H7 109.430 C2 C1 N3 120.500
C2 C1 H4 117.349 N3 C1 H4 122.150
H5 C2 H6 119.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.999      
2 C 0.616      
3 N -0.374      
4 H -0.473      
5 H -0.389      
6 H -0.392      
7 H 0.013      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.146 1.529 0.000 1.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.493 -2.839 0.000
y -2.839 -18.273 0.000
z 0.000 0.000 -20.673
Traceless
 xyz
x 1.979 -2.839 0.000
y -2.839 0.810 0.000
z 0.000 0.000 -2.789
Polar
3z2-r2-5.579
x2-y20.780
xy-2.839
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.825 -0.360 0.000
y -0.360 5.395 0.000
z 0.000 0.000 3.905


<r2> (average value of r2) Å2
<r2> 46.373
(<r2>)1/2 6.810

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-133.144906
Energy at 298.15K-133.148983
HF Energy-133.144906
Nuclear repulsion energy64.282954
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 PBEPBEultrafine/aug-cc-pVDZ
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' 3290 3270 10.41      
2 A' 3184 3165 8.65      
3 A' 3071 3052 4.63      
4 A' 3035 3017 20.23      
5 A' 1444 1435 6.05      
6 A' 1405 1396 3.81      
7 A' 1346 1338 6.52      
8 A' 1217 1209 26.45      
9 A' 1117 1110 31.99      
10 A' 948 943 0.44      
11 A' 472 469 7.58      
12 A" 1037 1030 49.94      
13 A" 817 812 56.32      
14 A" 649 645 8.64      
15 A" 448 445 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 11739.4 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11667.8 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
1.93594 0.36217 0.30509

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.139 -0.382 0.000
N3 -1.269 0.065 0.000
H4 0.167 1.544 0.000
H5 2.153 0.039 0.000
H6 1.032 -1.476 0.000
H7 -1.304 -0.973 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40991.32551.10642.19202.18481.9299
C21.40992.44852.15651.09781.09982.5136
N31.32552.44852.06053.42172.76901.0387
H41.10642.15652.06052.49193.14102.9147
H52.19201.09783.42172.49191.88463.6022
H62.18481.09982.76903.14101.88462.3896
H71.92992.51361.03872.91473.60222.3896

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.370 C1 C2 H6 120.541
C1 N3 H7 108.827 C2 C1 N3 127.013
C2 C1 H4 117.453 N3 C1 H4 115.533
H5 C2 H6 118.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.843      
2 C 0.789      
3 N -0.341      
4 H -0.389      
5 H -0.407      
6 H -0.461      
7 H -0.034      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.185 -0.986 0.000 2.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.387 2.091 0.000
y 2.091 -16.725 0.000
z 0.000 0.000 -20.653
Traceless
 xyz
x -2.698 2.091 0.000
y 2.091 4.295 0.000
z 0.000 0.000 -1.597
Polar
3z2-r2-3.194
x2-y2-4.662
xy2.091
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.679 -0.301 0.000
y -0.301 5.385 0.000
z 0.000 0.000 3.928


<r2> (average value of r2) Å2
<r2> 46.336
(<r2>)1/2 6.807