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 CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: PBEPBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-553.705725
Energy at 298.15K-553.710599
Nuclear repulsion energy193.911276
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 PBEPBE/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 3205 3160 13.44      
2 A 3141 3098 6.55      
3 A 3111 3068 2.03      
4 A 1642 1619 5.40      
5 A 1417 1398 10.53      
6 A 1295 1277 0.20      
7 A 1046 1032 2.64      
8 A 958 945 1.37      
9 A 894 882 6.17      
10 A 671 662 0.04      
11 A 603 595 2.64      
12 A 379 374 1.20      
13 A 166 164 0.00      
14 A 32 31 0.02      
15 A 3205 3161 2.81      
16 A 3140 3097 3.57      
17 A 3111 3068 0.37      
18 A 1621 1598 139.00      
19 A 1410 1391 6.16      
20 A 1268 1250 20.47      
21 A 1023 1009 23.78      
22 A 959 946 89.61      
23 A 894 882 79.92      
24 A 667 658 43.82      
25 A 559 551 25.24      
26 A 386 380 1.46      
27 A 36 35 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 18418.5 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 18164.3 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 PBEPBE/6-31G
ABC
0.56352 0.06360 0.05757

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

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.366      
2 C -0.372      
3 C -0.372      
4 C -0.299      
5 C -0.299      
6 H 0.173      
7 H 0.173      
8 H 0.157      
9 H 0.158      
10 H 0.157      
11 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.407 1.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.660 1.006 0.000
y 1.006 -32.086 0.000
z 0.000 0.000 -35.721
Traceless
 xyz
x -7.757 1.006 0.000
y 1.006 6.605 0.000
z 0.000 0.000 1.152
Polar
3z2-r22.304
x2-y2-9.574
xy1.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.887 1.710 0.000
y 1.710 16.477 0.000
z 0.000 0.000 7.511


<r2> (average value of r2) Å2
<r2> 195.882
(<r2>)1/2 13.996

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-553.707026
Energy at 298.15K-553.712301
HF Energy-553.707026
Nuclear repulsion energy197.197680
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 PBEPBE/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 3202 3158 8.65      
2 A 3201 3157 9.73      
3 A 3157 3114 4.04      
4 A 3138 3095 5.05      
5 A 3108 3065 1.07      
6 A 3106 3063 1.36      
7 A 1630 1608 45.52      
8 A 1622 1600 36.07      
9 A 1413 1394 3.07      
10 A 1410 1390 9.47      
11 A 1288 1270 3.23      
12 A 1275 1257 12.98      
13 A 1045 1030 18.57      
14 A 1023 1009 9.14      
15 A 977 963 27.92      
16 A 960 947 55.74      
17 A 916 903 40.40      
18 A 892 880 48.00      
19 A 678 669 18.33      
20 A 640 631 3.55      
21 A 609 600 17.47      
22 A 594 586 16.16      
23 A 444 437 0.73      
24 A 358 353 0.79      
25 A 206 203 0.94      
26 A 140 138 3.77      
27 A 84 83 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 18558.4 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 18302.3 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 PBEPBE/6-31G
ABC
0.24989 0.08802 0.06739

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.018 -1.006 -0.007
C2 1.115 0.417 0.349
C3 -1.626 -0.195 0.005
C4 2.337 0.553 -0.193
C5 -1.877 1.118 -0.143
H6 0.708 1.106 1.097
H7 -2.417 -0.935 0.159
H8 2.997 1.366 0.125
H9 2.724 -0.135 -0.950
H10 -1.092 1.855 -0.332
H11 -2.904 1.489 -0.090

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.83221.83282.80102.84922.48142.44123.81042.99483.08593.8432
C21.83222.82931.34403.11151.09513.78622.11932.14012.72004.1825
C31.83282.82934.03811.34492.88701.09354.88064.45352.14532.1165
C42.80101.34404.03814.25212.15034.99381.09421.09343.67075.3256
C52.84923.11151.34494.25212.86752.14364.88714.83561.09341.0939
H62.48141.09512.88702.15032.86753.84832.49973.12912.41753.8222
H72.44123.78621.09354.99382.14363.84835.88215.31903.12712.4845
H83.81042.11934.88061.09424.88712.49975.88211.86664.14285.9062
H92.99482.14014.45351.09344.83563.12915.31901.86664.34745.9203
H103.08592.72002.14533.67071.09342.41753.12714.14284.34741.8650
H113.84324.18252.11655.32561.09393.82222.48455.90625.92031.8650

picture of Divinyl sulfide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 C4 122.998 S1 C2 H6 113.515
S1 C3 C5 126.758 S1 C3 H7 110.507
C2 S1 C3 101.063 C2 C4 H8 120.383
C2 C4 H9 122.478 C3 C5 H10 122.922
C3 C5 H11 120.069 C4 C2 H6 123.348
C5 C3 H7 122.734 H8 C4 H9 117.135
H10 C5 H11 117.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.347      
2 C -0.378      
3 C -0.385      
4 C -0.283      
5 C -0.295      
6 H 0.181      
7 H 0.181      
8 H 0.158      
9 H 0.163      
10 H 0.157      
11 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.160 1.278 0.261 1.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.165 1.531 -0.947
y 1.531 -37.328 1.040
z -0.947 1.040 -40.442
Traceless
 xyz
x 6.720 1.531 -0.947
y 1.531 -1.025 1.040
z -0.947 1.040 -5.695
Polar
3z2-r2-11.390
x2-y25.163
xy1.531
xz-0.947
yz1.040


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.168 0.046 -0.820
y 0.046 9.023 0.266
z -0.820 0.266 4.478


<r2> (average value of r2) Å2
<r2> 172.271
(<r2>)1/2 13.125