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 | -594.739977 |
Energy at 298.15K | -594.752235 |
Nuclear repulsion energy | 312.971996 |
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 | 3118 | 2994 | 18.72 | |||
2 | A | 3090 | 2967 | 60.31 | |||
3 | A | 3081 | 2958 | 47.17 | |||
4 | A | 3044 | 2922 | 24.51 | |||
5 | A | 3036 | 2915 | 24.95 | |||
6 | A | 3023 | 2902 | 22.67 | |||
7 | A | 1483 | 1424 | 4.06 | |||
8 | A | 1469 | 1411 | 12.54 | |||
9 | A | 1458 | 1399 | 11.10 | |||
10 | A | 1379 | 1324 | 0.50 | |||
11 | A | 1336 | 1283 | 5.05 | |||
12 | A | 1268 | 1217 | 0.77 | |||
13 | A | 1239 | 1190 | 7.23 | |||
14 | A | 1080 | 1037 | 3.22 | |||
15 | A | 1037 | 996 | 1.09 | |||
16 | A | 979 | 940 | 9.83 | |||
17 | A | 836 | 803 | 4.72 | |||
18 | A | 826 | 793 | 1.10 | |||
19 | A | 670 | 643 | 4.10 | |||
20 | A | 479 | 460 | 0.71 | |||
21 | A | 349 | 335 | 0.47 | |||
22 | A | 334 | 321 | 0.02 | |||
23 | A | 174 | 167 | 1.78 | |||
24 | A | 3119 | 2995 | 11.97 | |||
25 | A | 3083 | 2960 | 21.85 | |||
26 | A | 3046 | 2924 | 14.78 | |||
27 | A | 3036 | 2915 | 48.36 | |||
28 | A | 1463 | 1405 | 4.60 | |||
29 | A | 1453 | 1395 | 1.45 | |||
30 | A | 1386 | 1331 | 0.04 | |||
31 | A | 1365 | 1311 | 0.14 | |||
32 | A | 1297 | 1245 | 12.51 | |||
33 | A | 1287 | 1235 | 5.72 | |||
34 | A | 1167 | 1121 | 0.10 | |||
35 | A | 1108 | 1064 | 0.23 | |||
36 | A | 1094 | 1051 | 0.69 | |||
37 | A | 953 | 915 | 0.89 | |||
38 | A | 905 | 869 | 3.93 | |||
39 | A | 792 | 761 | 0.18 | |||
40 | A | 698 | 671 | 0.30 | |||
41 | A | 392 | 376 | 0.22 | |||
42 | A | 231 | 222 | 0.48 |
A | B | C |
---|---|---|
0.13408 | 0.10064 | 0.06418 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.767 | -1.294 | 0.000 |
C2 | 0.818 | 1.509 | 0.000 |
C3 | 0.145 | 1.002 | 1.272 |
C4 | 0.145 | 1.002 | -1.272 |
C5 | 0.145 | -0.515 | 1.364 |
C6 | 0.145 | -0.515 | -1.364 |
H7 | 0.823 | 2.602 | 0.000 |
H8 | 1.868 | 1.193 | 0.000 |
H9 | 1.168 | -0.903 | 1.370 |
H10 | 1.168 | -0.903 | -1.370 |
H11 | 0.660 | 1.411 | 2.147 |
H12 | 0.660 | 1.411 | -2.147 |
H13 | -0.888 | 1.359 | 1.308 |
H14 | -0.888 | 1.359 | -1.308 |
H15 | -0.343 | -0.857 | -2.277 |
H16 | -0.343 | -0.857 | 2.277 |
S1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.2202 | 2.7789 | 2.7789 | 1.8163 | 1.8163 | 4.2080 | 3.6237 | 2.4030 | 2.4030 | 3.7369 | 3.7369 | 2.9609 | 2.9609 | 2.3567 | 2.3567 | C2 | 3.2202 | 1.5253 | 1.5253 | 2.5321 | 2.5321 | 1.0926 | 1.0968 | 2.7964 | 2.7964 | 2.1551 | 2.1551 | 2.1550 | 2.1550 | 3.4832 | 3.4832 | C3 | 2.7789 | 1.5253 | 2.5434 | 1.5203 | 3.0413 | 2.1531 | 2.1498 | 2.1648 | 3.4141 | 1.0947 | 3.4814 | 1.0940 | 2.8022 | 4.0359 | 2.1695 | C4 | 2.7789 | 1.5253 | 2.5434 | 3.0413 | 1.5203 | 2.1531 | 2.1498 | 3.4141 | 2.1648 | 3.4814 | 1.0947 | 2.8022 | 1.0940 | 2.1695 | 4.0359 | C5 | 1.8163 | 2.5321 | 1.5203 | 3.0413 | 2.7280 | 3.4694 | 2.7837 | 1.0940 | 2.9450 | 2.1423 | 4.0378 | 2.1412 | 3.4239 | 3.6894 | 1.0904 | C6 | 1.8163 | 2.5321 | 3.0413 | 1.5203 | 2.7280 | 3.4694 | 2.7837 | 2.9450 | 1.0940 | 4.0378 | 2.1423 | 3.4239 | 2.1412 | 1.0904 | 3.6894 | H7 | 4.2080 | 1.0926 | 2.1531 | 2.1531 | 3.4694 | 3.4694 | 1.7535 | 3.7790 | 3.7790 | 2.4605 | 2.4605 | 2.4870 | 2.4870 | 4.3024 | 4.3024 | H8 | 3.6237 | 1.0968 | 2.1498 | 2.1498 | 2.7837 | 2.7837 | 1.7535 | 2.6007 | 2.6007 | 2.4733 | 2.4733 | 3.0555 | 3.0555 | 3.7790 | 3.7790 | H9 | 2.4030 | 2.7964 | 2.1648 | 3.4141 | 1.0940 | 2.9450 | 3.7790 | 2.6007 | 2.7405 | 2.4936 | 4.2410 | 3.0578 | 4.0647 | 3.9482 | 1.7631 | H10 | 2.4030 | 2.7964 | 3.4141 | 2.1648 | 2.9450 | 1.0940 | 3.7790 | 2.6007 | 2.7405 | 4.2410 | 2.4936 | 4.0647 | 3.0578 | 1.7631 | 3.9482 | H11 | 3.7369 | 2.1551 | 1.0947 | 3.4814 | 2.1423 | 4.0378 | 2.4605 | 2.4733 | 2.4936 | 4.2410 | 4.2941 | 1.7613 | 3.7867 | 5.0719 | 2.4839 | H12 | 3.7369 | 2.1551 | 3.4814 | 1.0947 | 4.0378 | 2.1423 | 2.4605 | 2.4733 | 4.2410 | 2.4936 | 4.2941 | 3.7867 | 1.7613 | 2.4839 | 5.0719 | H13 | 2.9609 | 2.1550 | 1.0940 | 2.8022 | 2.1412 | 3.4239 | 2.4870 | 3.0555 | 3.0578 | 4.0647 | 1.7613 | 3.7867 | 2.6167 | 4.2501 | 2.4795 | H14 | 2.9609 | 2.1550 | 2.8022 | 1.0940 | 3.4239 | 2.1412 | 2.4870 | 3.0555 | 4.0647 | 3.0578 | 3.7867 | 1.7613 | 2.6167 | 2.4795 | 4.2501 | H15 | 2.3567 | 3.4832 | 4.0359 | 2.1695 | 3.6894 | 1.0904 | 4.3024 | 3.7790 | 3.9482 | 1.7631 | 5.0719 | 2.4839 | 4.2501 | 2.4795 | 4.5537 | H16 | 2.3567 | 3.4832 | 2.1695 | 4.0359 | 1.0904 | 3.6894 | 4.3024 | 3.7790 | 1.7631 | 3.9482 | 2.4839 | 5.0719 | 2.4795 | 4.2501 | 4.5537 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C5 | C3 | 112.484 | S1 | C5 | H9 | 108.773 | |
S1 | C5 | H16 | 105.615 | S1 | C6 | C4 | 112.484 | |
S1 | C6 | H10 | 108.773 | S1 | C6 | H15 | 105.615 | |
C2 | C3 | C5 | 112.487 | C2 | C3 | H11 | 109.589 | |
C2 | C3 | H13 | 109.628 | C2 | C4 | C6 | 112.487 | |
C2 | C4 | H12 | 109.589 | C2 | C4 | H14 | 109.628 | |
C3 | C2 | C4 | 112.971 | C3 | C2 | H7 | 109.555 | |
C3 | C2 | H8 | 109.056 | C3 | C5 | H9 | 110.743 | |
C3 | C5 | H16 | 111.342 | C4 | C2 | H7 | 109.555 | |
C4 | C2 | H8 | 109.056 | C4 | C6 | H10 | 110.743 | |
C4 | C6 | H15 | 111.342 | C5 | S1 | C6 | 97.350 | |
C5 | C3 | H11 | 108.933 | C5 | C3 | H13 | 108.887 | |
C6 | C4 | H12 | 108.933 | C6 | C4 | H14 | 108.887 | |
H7 | C2 | H8 | 106.434 | H9 | C5 | H16 | 107.638 | |
H10 | C6 | H15 | 107.638 | H11 | C3 | H13 | 107.170 | |
H12 | C4 | H14 | 107.170 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.083 | |||
2 | C | -0.258 | |||
3 | C | -0.241 | |||
4 | C | -0.241 | |||
5 | C | -0.423 | |||
6 | C | -0.423 | |||
7 | H | 0.136 | |||
8 | H | 0.129 | |||
9 | H | 0.164 | |||
10 | H | 0.164 | |||
11 | H | 0.133 | |||
12 | H | 0.133 | |||
13 | H | 0.150 | |||
14 | H | 0.150 | |||
15 | H | 0.171 | |||
16 | H | 0.171 |
x | y | z | Total | |
---|---|---|---|---|
1.310 | 1.426 | 0.000 | 1.936 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.528 | 1.182 | 0.000 |
y | 1.182 | 10.863 | 0.000 |
z | 0.000 | 0.000 | 11.568 |
<r2> | 195.466 |
---|---|
(<r2>)1/2 | 13.981 |