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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -629.171930 |
Energy at 298.15K | -629.165027 |
HF Energy | -629.446183 |
Nuclear repulsion energy | 291.417210 |
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 | 3800 | 3667 | 45.67 | |||
2 | A | 3186 | 3075 | 10.26 | |||
3 | A | 3133 | 3023 | 10.98 | |||
4 | A | 3071 | 2963 | 37.87 | |||
5 | A | 3050 | 2944 | 13.93 | |||
6 | A | 2988 | 2884 | 52.99 | |||
7 | A | 1694 | 1635 | 139.22 | |||
8 | A | 1496 | 1444 | 1.34 | |||
9 | A | 1476 | 1424 | 1.52 | |||
10 | A | 1384 | 1335 | 15.48 | |||
11 | A | 1332 | 1285 | 21.05 | |||
12 | A | 1292 | 1247 | 7.18 | |||
13 | A | 1269 | 1224 | 20.97 | |||
14 | A | 1186 | 1144 | 2.72 | |||
15 | A | 1148 | 1108 | 0.70 | |||
16 | A | 1142 | 1102 | 185.98 | |||
17 | A | 1038 | 1002 | 14.74 | |||
18 | A | 997 | 962 | 13.79 | |||
19 | A | 923 | 891 | 12.90 | |||
20 | A | 860 | 830 | 1.39 | |||
21 | A | 736 | 710 | 36.61 | |||
22 | A | 691 | 667 | 2.95 | |||
23 | A | 679 | 655 | 13.76 | |||
24 | A | 626 | 604 | 5.93 | |||
25 | A | 539 | 521 | 0.92 | |||
26 | A | 469 | 453 | 2.76 | |||
27 | A | 361 | 349 | 11.22 | |||
28 | A | 351 | 339 | 87.62 | |||
29 | A | 252 | 243 | 6.45 | |||
30 | A | 151 | 146 | 1.75 |
A | B | C |
---|---|---|
0.15550 | 0.10056 | 0.06336 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.059 | -1.269 | -0.107 |
C2 | -0.857 | 0.249 | 0.020 |
C3 | -0.121 | 1.365 | 0.023 |
C4 | 1.356 | 1.127 | -0.159 |
C5 | 1.613 | -0.340 | 0.244 |
O6 | -2.199 | 0.090 | 0.074 |
H7 | -0.551 | 2.360 | 0.074 |
H8 | 1.972 | 1.794 | 0.455 |
H9 | 1.814 | -0.423 | 1.314 |
H10 | 1.656 | 1.295 | -1.205 |
H11 | 2.431 | -0.803 | -0.308 |
H12 | -2.614 | 0.958 | 0.013 |
S1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.7775 | 2.6439 | 2.7257 | 1.8441 | 2.6411 | 3.6841 | 3.6551 | 2.4119 | 3.2148 | 2.4265 | 3.4814 | C2 | 1.7775 | 1.3373 | 2.3882 | 2.5489 | 1.3518 | 2.1335 | 3.2528 | 3.0436 | 2.9853 | 3.4684 | 1.8948 | C3 | 2.6439 | 1.3373 | 1.5076 | 2.4417 | 2.4383 | 1.0843 | 2.1795 | 2.9341 | 2.1615 | 3.3656 | 2.5262 | C4 | 2.7257 | 2.3882 | 1.5076 | 1.5429 | 3.7105 | 2.2826 | 1.0959 | 2.1871 | 1.1005 | 2.2145 | 3.9779 | C5 | 1.8441 | 2.5489 | 2.4417 | 1.5429 | 3.8391 | 3.4636 | 2.1745 | 1.0927 | 2.1848 | 1.0906 | 4.4277 | O6 | 2.6411 | 1.3518 | 2.4383 | 3.7105 | 3.8391 | 2.8048 | 4.5212 | 4.2312 | 4.2365 | 4.7309 | 0.9645 | H7 | 3.6841 | 2.1335 | 1.0843 | 2.2826 | 3.4636 | 2.8048 | 2.6131 | 3.8566 | 2.7636 | 4.3637 | 2.4951 | H8 | 3.6551 | 3.2528 | 2.1795 | 1.0959 | 2.1745 | 4.5212 | 2.6131 | 2.3829 | 1.7616 | 2.7458 | 4.6825 | H9 | 2.4119 | 3.0436 | 2.9341 | 2.1871 | 1.0927 | 4.2312 | 3.8566 | 2.3829 | 3.0533 | 1.7771 | 4.8178 | H10 | 3.2148 | 2.9853 | 2.1615 | 1.1005 | 2.1848 | 4.2365 | 2.7636 | 1.7616 | 3.0533 | 2.4100 | 4.4535 | H11 | 2.4265 | 3.4684 | 3.3656 | 2.2145 | 1.0906 | 4.7309 | 4.3637 | 2.7458 | 1.7771 | 2.4100 | 5.3539 | H12 | 3.4814 | 1.8948 | 2.5262 | 3.9779 | 4.4277 | 0.9645 | 2.4951 | 4.6825 | 4.8178 | 4.4535 | 5.3539 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 115.377 | S1 | C2 | O6 | 114.395 | |
S1 | C5 | C4 | 107.072 | S1 | C5 | H9 | 107.905 | |
S1 | C5 | H11 | 108.942 | C2 | S1 | C5 | 89.610 | |
C2 | C3 | C4 | 114.158 | C2 | C3 | H7 | 123.347 | |
C2 | O6 | H12 | 109.053 | C3 | C2 | O6 | 130.214 | |
C3 | C4 | C5 | 106.199 | C3 | C4 | H8 | 112.607 | |
C3 | C4 | H10 | 110.907 | C4 | C3 | H7 | 122.339 | |
C4 | C5 | H9 | 110.895 | C4 | C5 | H11 | 113.070 | |
C5 | C4 | H8 | 109.864 | C5 | C4 | H10 | 110.490 | |
H8 | C4 | H10 | 106.817 | H9 | C5 | H11 | 108.805 |