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 |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -628.429251 |
Energy at 298.15K | -628.435479 |
HF Energy | -627.364411 |
Nuclear repulsion energy | 292.122337 |
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' | 3292 | 3132 | 0.44 | |||
2 | A' | 3222 | 3065 | 2.67 | |||
3 | A' | 3183 | 3028 | 2.21 | |||
4 | A' | 1647 | 1567 | 3.41 | |||
5 | A' | 1416 | 1347 | 12.38 | |||
6 | A' | 1277 | 1215 | 0.20 | |||
7 | A' | 1153 | 1097 | 95.18 | |||
8 | A' | 1007 | 958 | 11.78 | |||
9 | A' | 999 | 950 | 27.75 | |||
10 | A' | 944 | 898 | 25.09 | |||
11 | A' | 711 | 677 | 56.97 | |||
12 | A' | 651 | 620 | 4.72 | |||
13 | A' | 502 | 478 | 0.65 | |||
14 | A' | 307 | 292 | 1.28 | |||
15 | A' | 211 | 201 | 2.39 | |||
16 | A' | 94 | 89 | 0.40 | |||
17 | A" | 3292 | 3132 | 0.02 | |||
18 | A" | 3217 | 3061 | 1.79 | |||
19 | A" | 3182 | 3028 | 3.03 | |||
20 | A" | 1639 | 1559 | 6.22 | |||
21 | A" | 1411 | 1343 | 3.92 | |||
22 | A" | 1259 | 1198 | 5.35 | |||
23 | A" | 998 | 950 | 11.27 | |||
24 | A" | 980 | 932 | 26.33 | |||
25 | A" | 939 | 893 | 13.29 | |||
26 | A" | 661 | 629 | 10.70 | |||
27 | A" | 566 | 538 | 4.98 | |||
28 | A" | 483 | 460 | 9.95 | |||
29 | A" | 258 | 245 | 5.93 | |||
30 | A" | 163 | 155 | 0.60 |
A | B | C |
---|---|---|
0.16653 | 0.07670 | 0.06772 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.600 | -0.504 | 0.000 |
O2 | 1.268 | 0.832 | 0.000 |
C3 | -0.616 | -0.491 | 1.306 |
C4 | -0.616 | -0.491 | -1.306 |
C5 | -0.616 | 0.520 | 2.168 |
C6 | -0.616 | 0.520 | -2.168 |
H7 | -1.259 | -1.360 | 1.365 |
H8 | -1.259 | -1.360 | -1.365 |
H9 | -1.310 | 0.552 | 2.995 |
H10 | -1.310 | 0.552 | -2.995 |
H11 | 0.086 | 1.333 | 2.036 |
H12 | 0.086 | 1.333 | -2.036 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4936 | 1.7840 | 1.7840 | 2.6882 | 2.6882 | 2.4604 | 2.4604 | 3.7055 | 3.7055 | 2.7895 | 2.7895 | O2 | 1.4936 | 2.6467 | 2.6467 | 2.8888 | 2.8888 | 3.6132 | 3.6132 | 3.9612 | 3.9612 | 2.4067 | 2.4067 | C3 | 1.7840 | 2.6467 | 2.6112 | 1.3295 | 3.6179 | 1.0824 | 2.8811 | 2.1035 | 4.4794 | 2.0865 | 3.8713 | C4 | 1.7840 | 2.6467 | 2.6112 | 3.6179 | 1.3295 | 2.8811 | 1.0824 | 4.4794 | 2.1035 | 3.8713 | 2.0865 | C5 | 2.6882 | 2.8888 | 1.3295 | 3.6179 | 4.3360 | 2.1431 | 4.0536 | 1.0800 | 5.2095 | 1.0816 | 4.3390 | C6 | 2.6882 | 2.8888 | 3.6179 | 1.3295 | 4.3360 | 4.0536 | 2.1431 | 5.2095 | 1.0800 | 4.3390 | 1.0816 | H7 | 2.4604 | 3.6132 | 1.0824 | 2.8811 | 2.1431 | 4.0536 | 2.7303 | 2.5127 | 4.7610 | 3.0836 | 4.5417 | H8 | 2.4604 | 3.6132 | 2.8811 | 1.0824 | 4.0536 | 2.1431 | 2.7303 | 4.7610 | 2.5127 | 4.5417 | 3.0836 | H9 | 3.7055 | 3.9612 | 2.1035 | 4.4794 | 1.0800 | 5.2095 | 2.5127 | 4.7610 | 5.9899 | 1.8645 | 5.2791 | H10 | 3.7055 | 3.9612 | 4.4794 | 2.1035 | 5.2095 | 1.0800 | 4.7610 | 2.5127 | 5.9899 | 5.2791 | 1.8645 | H11 | 2.7895 | 2.4067 | 2.0865 | 3.8713 | 1.0816 | 4.3390 | 3.0836 | 4.5417 | 1.8645 | 5.2791 | 4.0722 | H12 | 2.7895 | 2.4067 | 3.8713 | 2.0865 | 4.3390 | 1.0816 | 4.5417 | 3.0836 | 5.2791 | 1.8645 | 4.0722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 118.681 | S1 | C3 | H7 | 116.109 | |
S1 | C4 | C6 | 118.681 | S1 | C4 | H8 | 116.109 | |
O2 | S1 | C3 | 107.373 | O2 | S1 | C4 | 107.373 | |
C3 | S1 | C4 | 94.083 | C3 | C5 | H9 | 121.276 | |
C3 | C5 | H11 | 119.500 | C4 | C6 | H10 | 121.276 | |
C4 | C6 | H12 | 119.500 | C5 | C3 | H7 | 125.079 | |
C6 | C4 | H8 | 125.079 | H9 | C5 | H11 | 119.222 | |
H10 | C6 | H12 | 119.222 |