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 | -594.407345 |
Energy at 298.15K | -594.419667 |
HF Energy | -594.407345 |
Nuclear repulsion energy | 312.030083 |
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' | 3133 | 2992 | 17.03 | |||
2 | A' | 3106 | 2966 | 55.39 | |||
3 | A' | 3096 | 2956 | 42.71 | |||
4 | A' | 3056 | 2918 | 22.80 | |||
5 | A' | 3048 | 2911 | 26.22 | |||
6 | A' | 3035 | 2898 | 24.49 | |||
7 | A' | 1494 | 1426 | 3.32 | |||
8 | A' | 1480 | 1413 | 15.36 | |||
9 | A' | 1467 | 1401 | 10.22 | |||
10 | A' | 1386 | 1324 | 0.39 | |||
11 | A' | 1343 | 1282 | 4.96 | |||
12 | A' | 1274 | 1217 | 0.84 | |||
13 | A' | 1246 | 1189 | 6.33 | |||
14 | A' | 1089 | 1039 | 2.35 | |||
15 | A' | 1042 | 995 | 0.57 | |||
16 | A' | 986 | 942 | 9.51 | |||
17 | A' | 841 | 803 | 5.83 | |||
18 | A' | 834 | 796 | 0.24 | |||
19 | A' | 676 | 645 | 3.89 | |||
20 | A' | 500 | 478 | 0.61 | |||
21 | A' | 360 | 344 | 0.52 | |||
22 | A' | 346 | 331 | 0.05 | |||
23 | A' | 179 | 171 | 2.01 | |||
24 | A" | 3135 | 2993 | 10.23 | |||
25 | A" | 3099 | 2959 | 20.61 | |||
26 | A" | 3058 | 2920 | 20.44 | |||
27 | A" | 3049 | 2911 | 49.70 | |||
28 | A" | 1473 | 1407 | 6.46 | |||
29 | A" | 1462 | 1396 | 1.49 | |||
30 | A" | 1393 | 1330 | 0.05 | |||
31 | A" | 1370 | 1308 | 0.03 | |||
32 | A" | 1305 | 1246 | 15.29 | |||
33 | A" | 1292 | 1233 | 3.61 | |||
34 | A" | 1174 | 1121 | 0.01 | |||
35 | A" | 1113 | 1063 | 0.25 | |||
36 | A" | 1098 | 1049 | 0.66 | |||
37 | A" | 956 | 913 | 0.76 | |||
38 | A" | 916 | 875 | 4.10 | |||
39 | A" | 803 | 767 | 0.15 | |||
40 | A" | 706 | 674 | 0.24 | |||
41 | A" | 401 | 383 | 0.25 | |||
42 | A" | 236 | 225 | 0.47 |
A | B | C |
---|---|---|
0.13322 | 0.10009 | 0.06368 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.756 | -1.305 | 0.000 |
C2 | 0.811 | 1.519 | 0.000 |
C3 | 0.142 | 1.006 | 1.276 |
C4 | 0.142 | 1.006 | -1.276 |
C5 | 0.142 | -0.516 | 1.370 |
C6 | 0.142 | -0.516 | -1.370 |
H7 | 0.803 | 2.615 | 0.000 |
H8 | 1.867 | 1.214 | 0.000 |
H9 | 1.169 | -0.900 | 1.397 |
H10 | 1.169 | -0.900 | -1.397 |
H11 | 0.666 | 1.412 | 2.152 |
H12 | 0.666 | 1.412 | -2.152 |
H13 | -0.894 | 1.367 | 1.321 |
H14 | -0.894 | 1.367 | -1.321 |
H15 | -0.361 | -0.852 | -2.282 |
H16 | -0.361 | -0.852 | 2.282 |
S1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.2297 | 2.7889 | 2.7889 | 1.8181 | 1.8181 | 4.2192 | 3.6370 | 2.4128 | 2.4128 | 3.7462 | 3.7462 | 2.9843 | 2.9843 | 2.3597 | 2.3597 | C2 | 3.2297 | 1.5295 | 1.5295 | 2.5427 | 2.5427 | 1.0963 | 1.0996 | 2.8165 | 2.8165 | 2.1593 | 2.1593 | 2.1619 | 2.1619 | 3.4932 | 3.4932 | C3 | 2.7889 | 1.5295 | 2.5525 | 1.5251 | 3.0528 | 2.1576 | 2.1563 | 2.1692 | 3.4404 | 1.0980 | 3.4915 | 1.0971 | 2.8195 | 4.0456 | 2.1722 | C4 | 2.7889 | 1.5295 | 2.5525 | 3.0528 | 1.5251 | 2.1576 | 2.1563 | 3.4404 | 2.1692 | 3.4915 | 1.0980 | 2.8195 | 1.0971 | 2.1722 | 4.0456 | C5 | 1.8181 | 2.5427 | 1.5251 | 3.0528 | 2.7398 | 3.4812 | 2.8012 | 1.0974 | 2.9763 | 2.1453 | 4.0488 | 2.1492 | 3.4438 | 3.7014 | 1.0941 | C6 | 1.8181 | 2.5427 | 3.0528 | 1.5251 | 2.7398 | 3.4812 | 2.8012 | 2.9763 | 1.0974 | 4.0488 | 2.1453 | 3.4438 | 2.1492 | 1.0941 | 3.7014 | H7 | 4.2192 | 1.0963 | 2.1576 | 2.1576 | 3.4812 | 3.4812 | 1.7594 | 3.8005 | 3.8005 | 2.4692 | 2.4692 | 2.4866 | 2.4866 | 4.3111 | 4.3111 | H8 | 3.6370 | 1.0996 | 2.1563 | 2.1563 | 2.8012 | 2.8012 | 1.7594 | 2.6284 | 2.6284 | 2.4724 | 2.4724 | 3.0645 | 3.0645 | 3.8000 | 3.8000 | H9 | 2.4128 | 2.8165 | 2.1692 | 3.4404 | 1.0974 | 2.9763 | 3.8005 | 2.6284 | 2.7936 | 2.4838 | 4.2652 | 3.0661 | 4.0968 | 3.9843 | 1.7680 | H10 | 2.4128 | 2.8165 | 3.4404 | 2.1692 | 2.9763 | 1.0974 | 3.8005 | 2.6284 | 2.7936 | 4.2652 | 2.4838 | 4.0968 | 3.0661 | 1.7680 | 3.9843 | H11 | 3.7462 | 2.1593 | 1.0980 | 3.4915 | 2.1453 | 4.0488 | 2.4692 | 2.4724 | 2.4838 | 4.2652 | 4.3035 | 1.7671 | 3.8074 | 5.0830 | 2.4894 | H12 | 3.7462 | 2.1593 | 3.4915 | 1.0980 | 4.0488 | 2.1453 | 2.4692 | 2.4724 | 4.2652 | 2.4838 | 4.3035 | 3.8074 | 1.7671 | 2.4894 | 5.0830 | H13 | 2.9843 | 2.1619 | 1.0971 | 2.8195 | 2.1492 | 3.4438 | 2.4866 | 3.0645 | 3.0661 | 4.0968 | 1.7671 | 3.8074 | 2.6429 | 4.2654 | 2.4763 | H14 | 2.9843 | 2.1619 | 2.8195 | 1.0971 | 3.4438 | 2.1492 | 2.4866 | 3.0645 | 4.0968 | 3.0661 | 3.8074 | 1.7671 | 2.6429 | 2.4763 | 4.2654 | H15 | 2.3597 | 3.4932 | 4.0456 | 2.1722 | 3.7014 | 1.0941 | 4.3111 | 3.8000 | 3.9843 | 1.7680 | 5.0830 | 2.4894 | 4.2654 | 2.4763 | 4.5636 | H16 | 2.3597 | 3.4932 | 2.1722 | 4.0456 | 1.0941 | 3.7014 | 4.3111 | 3.8000 | 1.7680 | 3.9843 | 2.4894 | 5.0830 | 2.4763 | 4.2654 | 4.5636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C5 | C3 | 112.773 | S1 | C5 | H9 | 109.192 | |
S1 | C5 | H16 | 105.537 | S1 | C6 | C4 | 112.773 | |
S1 | C6 | H10 | 109.192 | S1 | C6 | H15 | 105.537 | |
C2 | C3 | C5 | 112.693 | C2 | C3 | H11 | 109.436 | |
C2 | C3 | H13 | 109.691 | C2 | C4 | C6 | 112.693 | |
C2 | C4 | H12 | 109.436 | C2 | C4 | H14 | 109.691 | |
C3 | C2 | C4 | 113.114 | C3 | C2 | H7 | 109.402 | |
C3 | C2 | H8 | 109.106 | C3 | C5 | H9 | 110.552 | |
C3 | C5 | H16 | 110.988 | C4 | C2 | H7 | 109.402 | |
C4 | C2 | H8 | 109.106 | C4 | C6 | H10 | 110.552 | |
C4 | C6 | H15 | 110.988 | C5 | S1 | C6 | 97.786 | |
C5 | C3 | H11 | 108.646 | C5 | C3 | H13 | 108.999 | |
C6 | C4 | H12 | 108.646 | C6 | C4 | H14 | 108.999 | |
H7 | C2 | H8 | 106.496 | H9 | C5 | H16 | 107.555 | |
H10 | C6 | H15 | 107.555 | H11 | C3 | H13 | 107.221 | |
H12 | C4 | H14 | 107.221 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.054 | |||
2 | C | -0.277 | |||
3 | C | -0.253 | |||
4 | C | -0.253 | |||
5 | C | -0.525 | |||
6 | C | -0.525 | |||
7 | H | 0.162 | |||
8 | H | 0.162 | |||
9 | H | 0.195 | |||
10 | H | 0.195 | |||
11 | H | 0.163 | |||
12 | H | 0.163 | |||
13 | H | 0.176 | |||
14 | H | 0.176 | |||
15 | H | 0.194 | |||
16 | H | 0.194 |
x | y | z | Total | |
---|---|---|---|---|
1.332 | 1.469 | 0.000 | 1.983 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.098 | 0.823 | 0.000 |
y | 0.823 | 11.388 | 0.000 |
z | 0.000 | 0.000 | 11.820 |
<r2> | 196.753 |
---|---|
(<r2>)1/2 | 14.027 |