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All results from a given calculation for C4H6OS (Vinyl sulfoxide)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-628.159950
Energy at 298.15K-628.166146
Nuclear repulsion energy287.490504
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 QCISD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3280 3147 0.52      
2 A' 3213 3082 7.26      
3 A' 3171 3042 2.32      
4 A' 1678 1610 1.25      
5 A' 1400 1343 16.89      
6 A' 1271 1219 0.80      
7 A' 1043 1001 53.57      
8 A' 996 956 43.09      
9 A' 989 948 13.38      
10 A' 950 912 4.30      
11 A' 698 670 61.02      
12 A' 630 605 2.68      
13 A' 495 475 1.62      
14 A' 304 292 2.77      
15 A' 221 212 2.63      
16 A' 96 93 0.56      
17 A" 3280 3147 0.71      
18 A" 3209 3079 4.73      
19 A" 3171 3042 4.58      
20 A" 1670 1602 2.96      
21 A" 1396 1339 3.94      
22 A" 1254 1203 12.29      
23 A" 993 953 13.27      
24 A" 975 936 29.60      
25 A" 946 908 1.12      
26 A" 644 618 15.05      
27 A" 560 537 5.78      
28 A" 472 453 7.33      
29 A" 271 260 8.40      
30 A" 155 149 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 19715.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18915.3 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 QCISD/cc-pVDZ
ABC
0.15767 0.07501 0.06731

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.599 -0.554 0.000
O2 1.310 0.802 0.000
C3 -0.626 -0.492 1.343
C4 -0.626 -0.492 -1.343
C5 -0.626 0.581 2.149
C6 -0.626 0.581 -2.149
H7 -1.275 -1.370 1.456
H8 -1.275 -1.370 -1.456
H9 -1.318 0.659 2.995
H10 -1.318 0.659 -2.995
H11 0.076 1.400 1.951
H12 0.076 1.400 -1.951

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.53131.81901.81902.72172.72172.50982.50983.75753.75752.81022.8102
O21.53132.68862.68862.90112.90113.67743.67743.98743.98742.38442.3844
C31.81902.68862.68571.34223.65301.09773.00412.12934.54132.10803.8629
C41.81902.68862.68573.65301.34223.00411.09774.54132.12933.86292.1080
C52.72172.90111.34223.65304.29782.17004.14991.09595.19121.09714.2393
C62.72172.90113.65301.34224.29784.14992.17005.19121.09594.23931.0971
H72.50983.67741.09773.00412.17004.14992.91152.54744.89203.12194.5941
H82.50983.67743.00411.09774.14992.17002.91154.89202.54744.59413.1219
H93.75753.98742.12934.54131.09595.19122.54744.89205.99071.89335.1920
H103.75753.98744.54132.12935.19121.09594.89202.54745.99075.19201.8933
H112.81022.38442.10803.86291.09714.23933.12194.59411.89335.19203.9015
H122.81022.38443.86292.10804.23931.09714.59413.12195.19201.89333.9015

picture of Vinyl sulfoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C3 C5 118.066 S1 C3 H7 116.557
S1 C4 C6 118.066 S1 C4 H8 116.557
O2 S1 C3 106.421 O2 S1 C4 106.421
C3 S1 C4 95.163 C3 C5 H9 121.374
C3 C5 H11 119.242 C4 C6 H10 121.374
C4 C6 H12 119.242 C5 C3 H7 125.298
C6 C4 H8 125.298 H9 C5 H11 119.382
H10 C6 H12 119.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability