Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -555.649695 |
Energy at 298.15K | |
HF Energy | -554.836904 |
Nuclear repulsion energy | 221.621960 |
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' | 3138 | 3034 | ||||
2 | A' | 3060 | 2959 | ||||
3 | A' | 3046 | 2945 | ||||
4 | A' | 3039 | 2939 | ||||
5 | A' | 3034 | 2934 | ||||
6 | A' | 2729 | 2638 | ||||
7 | A' | 1500 | 1450 | ||||
8 | A' | 1489 | 1440 | ||||
9 | A' | 1480 | 1431 | ||||
10 | A' | 1478 | 1429 | ||||
11 | A' | 1412 | 1365 | ||||
12 | A' | 1398 | 1352 | ||||
13 | A' | 1329 | 1285 | ||||
14 | A' | 1242 | 1201 | ||||
15 | A' | 1138 | 1100 | ||||
16 | A' | 1093 | 1057 | ||||
17 | A' | 1054 | 1019 | ||||
18 | A' | 930 | 900 | ||||
19 | A' | 856 | 828 | ||||
20 | A' | 759 | 734 | ||||
21 | A' | 388 | 375 | ||||
22 | A' | 322 | 311 | ||||
23 | A' | 150 | 145 | ||||
24 | A" | 3132 | 3028 | ||||
25 | A" | 3123 | 3019 | ||||
26 | A" | 3093 | 2990 | ||||
27 | A" | 3074 | 2972 | ||||
28 | A" | 1490 | 1441 | ||||
29 | A" | 1322 | 1278 | ||||
30 | A" | 1301 | 1258 | ||||
31 | A" | 1228 | 1187 | ||||
32 | A" | 1071 | 1036 | ||||
33 | A" | 921 | 891 | ||||
34 | A" | 790 | 764 | ||||
35 | A" | 741 | 716 | ||||
36 | A" | 254 | 246 | ||||
37 | A" | 187 | 181 | ||||
38 | A" | 113 | 110 | ||||
39 | A" | 98 | 95 |
A | B | C |
---|---|---|
0.52362 | 0.04395 | 0.04184 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.390 | -1.863 | 0.000 |
C2 | -0.236 | -0.991 | 0.000 |
C3 | 0.000 | 0.525 | 0.000 |
C4 | -1.316 | 1.319 | 0.000 |
C5 | -1.083 | 2.838 | 0.000 |
H6 | 0.884 | -3.118 | 0.000 |
H7 | -0.812 | -1.286 | 0.897 |
H8 | -0.812 | -1.286 | -0.897 |
H9 | 0.601 | 0.803 | -0.890 |
H10 | 0.601 | 0.803 | 0.890 |
H11 | -1.915 | 1.034 | 0.889 |
H12 | -1.915 | 1.034 | -0.889 |
H13 | -2.040 | 3.392 | 0.000 |
H14 | -0.510 | 3.148 | 0.894 |
H15 | -0.510 | 3.148 | -0.894 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8449 | 2.7632 | 4.1772 | 5.3118 | 1.3528 | 2.4467 | 2.4467 | 2.9192 | 2.9192 | 4.4838 | 4.4838 | 6.2753 | 5.4334 | 5.4334 | C2 | 1.8449 | 1.5343 | 2.5504 | 3.9214 | 2.4038 | 1.1063 | 1.1063 | 2.1704 | 2.1704 | 2.7766 | 2.7766 | 4.7397 | 4.2436 | 4.2436 | C3 | 2.7632 | 1.5343 | 1.5368 | 2.5539 | 3.7488 | 2.1781 | 2.1781 | 1.1094 | 1.1094 | 2.1716 | 2.1716 | 3.5186 | 2.8179 | 2.8179 | C4 | 4.1772 | 2.5504 | 1.5368 | 1.5357 | 4.9528 | 2.8012 | 2.8012 | 2.1755 | 2.1755 | 1.1095 | 1.1095 | 2.1953 | 2.1893 | 2.1893 | C5 | 5.3118 | 3.9214 | 2.5539 | 1.5357 | 6.2723 | 4.2288 | 4.2288 | 2.7877 | 2.7877 | 2.1760 | 2.1760 | 1.1054 | 1.1069 | 1.1069 | H6 | 1.3528 | 2.4038 | 3.7488 | 4.9528 | 6.2723 | 2.6531 | 2.6531 | 4.0305 | 4.0305 | 5.0856 | 5.0856 | 7.1365 | 6.4814 | 6.4814 | H7 | 2.4467 | 1.1063 | 2.1781 | 2.8012 | 4.2288 | 2.6531 | 1.7945 | 3.0910 | 2.5219 | 2.5686 | 3.1285 | 4.9188 | 4.4445 | 4.7919 | H8 | 2.4467 | 1.1063 | 2.1781 | 2.8012 | 4.2288 | 2.6531 | 1.7945 | 2.5219 | 3.0910 | 3.1285 | 2.5686 | 4.9188 | 4.7919 | 4.4445 | H9 | 2.9192 | 2.1704 | 1.1094 | 2.1755 | 2.7877 | 4.0305 | 3.0910 | 2.5219 | 1.7802 | 3.0901 | 2.5267 | 3.8041 | 3.1493 | 2.5952 | H10 | 2.9192 | 2.1704 | 1.1094 | 2.1755 | 2.7877 | 4.0305 | 2.5219 | 3.0910 | 1.7802 | 2.5267 | 3.0901 | 3.8041 | 2.5952 | 3.1493 | H11 | 4.4838 | 2.7766 | 2.1716 | 1.1095 | 2.1760 | 5.0856 | 2.5686 | 3.1285 | 3.0901 | 2.5267 | 1.7776 | 2.5231 | 2.5389 | 3.1023 | H12 | 4.4838 | 2.7766 | 2.1716 | 1.1095 | 2.1760 | 5.0856 | 3.1285 | 2.5686 | 2.5267 | 3.0901 | 1.7776 | 2.5231 | 3.1023 | 2.5389 | H13 | 6.2753 | 4.7397 | 3.5186 | 2.1953 | 1.1054 | 7.1365 | 4.9188 | 4.9188 | 3.8041 | 3.8041 | 2.5231 | 2.5231 | 1.7890 | 1.7890 | H14 | 5.4334 | 4.2436 | 2.8179 | 2.1893 | 1.1069 | 6.4814 | 4.4445 | 4.7919 | 3.1493 | 2.5952 | 2.5389 | 3.1023 | 1.7890 | 1.7881 | H15 | 5.4334 | 4.2436 | 2.8179 | 2.1893 | 1.1069 | 6.4814 | 4.7919 | 4.4445 | 2.5952 | 3.1493 | 3.1023 | 2.5389 | 1.7890 | 1.7881 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.369 | S1 | C2 | H7 | 109.447 | |
S1 | C2 | H8 | 109.447 | C2 | S1 | H6 | 96.267 | |
C2 | C3 | C4 | 112.287 | C2 | C3 | H9 | 109.311 | |
C2 | C3 | H10 | 109.311 | C3 | C2 | H7 | 110.085 | |
C3 | C2 | H8 | 110.085 | C3 | C4 | C5 | 112.442 | |
C3 | C4 | H11 | 109.231 | C3 | C4 | H12 | 109.231 | |
C4 | C3 | H9 | 109.536 | C4 | C3 | H10 | 109.536 | |
C4 | C5 | H13 | 111.405 | C4 | C5 | H14 | 110.838 | |
C4 | C5 | H15 | 110.838 | C5 | C4 | H11 | 109.644 | |
C5 | C4 | H12 | 109.644 | H7 | C2 | H8 | 108.389 | |
H9 | C3 | H10 | 106.703 | H11 | C4 | H12 | 106.470 | |
H13 | C5 | H14 | 107.932 | H13 | C5 | H15 | 107.932 | |
H14 | C5 | H15 | 107.748 |