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All results from a given calculation for C3H6S (Thietane)

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-516.028966
Energy at 298.15K-516.035917
HF Energy-516.028966
Nuclear repulsion energy162.929087
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 B97D3/6-31+G**
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' 3088 3035 41.08      
2 A' 3058 3005 9.54      
3 A' 3019 2967 27.16      
4 A' 3003 2952 53.18      
5 A' 1486 1460 1.43      
6 A' 1460 1435 3.61      
7 A' 1235 1214 3.51      
8 A' 1181 1160 0.94      
9 A' 972 955 3.85      
10 A' 925 909 0.32      
11 A' 836 821 2.51      
12 A' 683 671 3.06      
13 A' 516 507 3.96      
14 A' 142 140 1.64      
15 A" 3083 3030 11.37      
16 A" 3017 2966 81.89      
17 A" 1459 1434 0.14      
18 A" 1287 1265 2.63      
19 A" 1233 1212 12.14      
20 A" 1173 1152 8.90      
21 A" 1017 1000 0.06      
22 A" 974 957 0.20      
23 A" 818 804 0.03      
24 A" 650 638 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 18156.3 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17844.0 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 B97D3/6-31+G**
ABC
0.33415 0.21743 0.14505

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is Cs

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