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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: TPSSh/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-638.769053
Energy at 298.15K-638.773872
HF Energy-638.769053
Nuclear repulsion energy156.577369
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 TPSSh/aug-cc-pVTZ
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' 3090 2982 14.71      
2 A' 3054 2947 16.26      
3 A' 1520 1467 2.19      
4 A' 1500 1448 3.77      
5 A' 1400 1352 2.99      
6 A' 1269 1225 8.56      
7 A' 1068 1031 11.75      
8 A' 1024 989 126.50      
9 A' 755 729 44.88      
10 A' 375 362 2.42      
11 A' 228 220 11.63      
12 A" 3155 3046 6.88      
13 A" 3106 2998 12.12      
14 A" 1296 1251 0.00      
15 A" 1206 1164 1.22      
16 A" 1051 1015 1.17      
17 A" 785 758 0.69      
18 A" 122 118 9.56      

Unscaled Zero Point Vibrational Energy (zpe) 13002.0 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12549.6 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 TPSSh/aug-cc-pVTZ
ABC
0.99560 0.07933 0.07559

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.625 0.000
C2 0.986 -0.525 0.000
Cl3 -1.669 -0.054 0.000
F4 2.278 0.013 0.000
H5 0.101 1.239 0.892
H6 0.101 1.239 -0.892
H7 0.878 -1.141 0.894
H8 0.878 -1.141 -0.894

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51471.80182.35841.08721.08722.16532.1653
C21.51472.69671.39902.16542.16541.09101.0910
Cl31.80182.69673.94732.36612.36612.90992.9099
F42.35841.39903.94732.65242.65242.02252.0225
H51.08722.16542.36612.65241.78342.50363.0749
H61.08722.16542.36612.65241.78343.07492.5036
H72.16531.09102.90992.02252.50363.07491.7871
H82.16531.09102.90992.02253.07492.50361.7871

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 108.007 C1 C2 H7 111.359
C1 C2 H8 111.359 C2 C1 Cl3 108.492
C2 C1 H5 111.597 C2 C1 H6 111.597
Cl3 C1 H5 107.378 Cl3 C1 H6 107.378
F4 C2 H7 108.000 F4 C2 H8 108.000
H5 C1 H6 110.200 H7 C2 H8 109.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.012      
2 C 0.192      
3 Cl -0.306      
4 F -0.431      
5 H 0.122      
6 H 0.122      
7 H 0.157      
8 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.045 0.086 0.000 0.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.758 0.232 0.000
y 0.232 5.887 0.000
z 0.000 0.000 5.426


<r2> (average value of r2) Å2
<r2> 134.466
(<r2>)1/2 11.596

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-638.768185
Energy at 298.15K-638.773112
HF Energy-638.768185
Nuclear repulsion energy160.285055
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 TPSSh/aug-cc-pVTZ
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 3140 3031 4.80      
2 A 3089 2982 21.14      
3 A 3076 2969 10.21      
4 A 3024 2919 27.24      
5 A 1499 1447 3.31      
6 A 1471 1420 7.58      
7 A 1413 1364 9.49      
8 A 1323 1277 28.18      
9 A 1263 1219 0.39      
10 A 1210 1168 4.17      
11 A 1091 1053 49.99      
12 A 1046 1010 41.78      
13 A 963 930 7.35      
14 A 846 817 11.93      
15 A 666 643 31.31      
16 A 452 436 12.83      
17 A 275 266 1.09      
18 A 121 117 2.00      

Unscaled Zero Point Vibrational Energy (zpe) 12984.2 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12532.3 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 TPSSh/aug-cc-pVTZ
ABC
0.45559 0.10709 0.09415

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.084 0.839 -0.301
C2 1.198 0.414 0.370
Cl3 -1.444 -0.285 0.064
F4 1.691 -0.753 -0.205
H5 -0.383 1.822 0.060
H6 0.027 0.860 -1.383
H7 1.953 1.195 0.229
H8 1.052 0.227 1.435

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.50781.80232.38611.08941.08792.13442.1631
C21.50782.75001.39122.13992.15471.09531.0915
Cl31.80232.75003.18162.35972.36013.70922.8935
F42.38611.39123.18163.31722.59942.01242.0151
H51.08942.13992.35973.31721.78232.42472.5487
H61.08792.15472.36012.59941.78232.53403.0650
H72.13441.09533.70922.01242.42472.53401.7897
H82.16311.09152.89352.01512.54873.06501.7897

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 110.729 C1 C2 H7 109.137
C1 C2 H8 111.647 C2 C1 Cl3 112.058
C2 C1 H5 109.913 C2 C1 H6 111.189
Cl3 C1 H5 106.776 Cl3 C1 H6 106.873
F4 C2 H7 107.471 F4 C2 H8 107.908
H5 C1 H6 109.893 H7 C2 H8 109.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.012      
2 C 0.184      
3 Cl -0.307      
4 F -0.415      
5 H 0.125      
6 H 0.122      
7 H 0.122      
8 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.827 2.642 0.306 2.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.295 0.623 -0.010
y 0.623 6.199 -0.084
z -0.010 -0.084 5.629


<r2> (average value of r2) Å2
<r2> 117.358
(<r2>)1/2 10.833