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 | -554.780080 |
Energy at 298.15K | -554.790705 |
HF Energy | -554.780080 |
Nuclear repulsion energy | 246.476781 |
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' | 3058 | 3008 | 17.20 | |||
2 | A' | 3043 | 2993 | 16.99 | |||
3 | A' | 3030 | 2980 | 37.48 | |||
4 | A' | 2964 | 2916 | 16.36 | |||
5 | A' | 2955 | 2907 | 31.12 | |||
6 | A' | 2557 | 2515 | 10.60 | |||
7 | A' | 1456 | 1432 | 14.45 | |||
8 | A' | 1441 | 1417 | 16.39 | |||
9 | A' | 1421 | 1398 | 1.21 | |||
10 | A' | 1369 | 1347 | 5.59 | |||
11 | A' | 1342 | 1320 | 32.23 | |||
12 | A' | 1239 | 1219 | 0.08 | |||
13 | A' | 1160 | 1141 | 46.04 | |||
14 | A' | 1021 | 1004 | 3.20 | |||
15 | A' | 929 | 913 | 0.47 | |||
16 | A' | 860 | 846 | 3.61 | |||
17 | A' | 832 | 818 | 2.46 | |||
18 | A' | 598 | 588 | 4.22 | |||
19 | A' | 376 | 370 | 1.23 | |||
20 | A' | 360 | 355 | 0.33 | |||
21 | A' | 296 | 291 | 0.11 | |||
22 | A' | 277 | 272 | 0.99 | |||
23 | A" | 3056 | 3007 | 13.44 | |||
24 | A" | 3051 | 3002 | 5.90 | |||
25 | A" | 3025 | 2976 | 0.15 | |||
26 | A" | 2951 | 2903 | 15.03 | |||
27 | A" | 1445 | 1421 | 12.56 | |||
28 | A" | 1417 | 1393 | 0.64 | |||
29 | A" | 1407 | 1384 | 0.13 | |||
30 | A" | 1341 | 1319 | 31.39 | |||
31 | A" | 1230 | 1210 | 1.53 | |||
32 | A" | 1015 | 999 | 0.92 | |||
33 | A" | 927 | 912 | 0.05 | |||
34 | A" | 919 | 904 | 0.78 | |||
35 | A" | 388 | 382 | 0.29 | |||
36 | A" | 299 | 294 | 2.63 | |||
37 | A" | 284 | 279 | 0.02 | |||
38 | A" | 243 | 239 | 4.07 | |||
39 | A" | 196 | 193 | 14.50 |
A | B | C |
---|---|---|
0.15249 | 0.10164 | 0.10074 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.348 | -0.012 | 0.000 |
S2 | -1.485 | 0.098 | 0.000 |
C3 | 0.822 | 1.423 | 0.000 |
C4 | 0.822 | -0.724 | 1.243 |
C5 | 0.822 | -0.724 | -1.243 |
H6 | -1.699 | -1.249 | 0.000 |
H7 | 1.925 | 1.450 | 0.000 |
H8 | 0.469 | 1.963 | -0.893 |
H9 | 0.469 | 1.963 | 0.893 |
H10 | 1.926 | -0.750 | 1.270 |
H11 | 1.926 | -0.750 | -1.270 |
H12 | 0.463 | -0.218 | 2.152 |
H13 | 0.463 | -1.767 | 1.271 |
H14 | 0.463 | -0.218 | -2.152 |
H15 | 0.463 | -1.767 | -1.271 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8360 | 1.5112 | 1.5091 | 1.5091 | 2.3918 | 2.1503 | 2.1709 | 2.1709 | 2.1563 | 2.1563 | 2.1647 | 2.1699 | 2.1647 | 2.1699 | S2 | 1.8360 | 2.6600 | 2.7465 | 2.7465 | 1.3646 | 3.6677 | 2.8444 | 2.8444 | 3.7375 | 3.7375 | 2.9198 | 2.9816 | 2.9198 | 2.9816 | C3 | 1.5112 | 2.6600 | 2.4811 | 2.4811 | 3.6737 | 1.1031 | 1.1020 | 1.1020 | 2.7487 | 2.7487 | 2.7294 | 3.4522 | 2.7294 | 3.4522 | C4 | 1.5091 | 2.7465 | 2.4811 | 2.4861 | 2.8594 | 2.7366 | 3.4511 | 2.7328 | 1.1049 | 2.7453 | 1.1007 | 1.1026 | 3.4512 | 2.7455 | C5 | 1.5091 | 2.7465 | 2.4811 | 2.4861 | 2.8594 | 2.7366 | 2.7328 | 3.4511 | 2.7453 | 1.1049 | 3.4512 | 2.7455 | 1.1007 | 1.1026 | H6 | 2.3918 | 1.3646 | 3.6737 | 2.8594 | 2.8594 | 4.5186 | 3.9769 | 3.9769 | 3.8737 | 3.8737 | 3.2204 | 2.5613 | 3.2204 | 2.5613 | H7 | 2.1503 | 3.6677 | 1.1031 | 2.7366 | 2.7366 | 4.5186 | 1.7835 | 1.7835 | 2.5405 | 2.5405 | 3.0898 | 3.7548 | 3.0898 | 3.7548 | H8 | 2.1709 | 2.8444 | 1.1020 | 3.4511 | 2.7328 | 3.9769 | 1.7835 | 1.7866 | 3.7638 | 3.1028 | 3.7452 | 4.3122 | 2.5175 | 3.7486 | H9 | 2.1709 | 2.8444 | 1.1020 | 2.7328 | 3.4511 | 3.9769 | 1.7835 | 1.7866 | 3.1028 | 3.7638 | 2.5175 | 3.7486 | 3.7452 | 4.3122 | H10 | 2.1563 | 3.7375 | 2.7487 | 1.1049 | 2.7453 | 3.8737 | 2.5405 | 3.7638 | 3.1028 | 2.5404 | 1.7893 | 1.7814 | 3.7596 | 3.1037 | H11 | 2.1563 | 3.7375 | 2.7487 | 2.7453 | 1.1049 | 3.8737 | 2.5405 | 3.1028 | 3.7638 | 2.5404 | 3.7596 | 3.1037 | 1.7893 | 1.7814 | H12 | 2.1647 | 2.9198 | 2.7294 | 1.1007 | 3.4512 | 3.2204 | 3.0898 | 3.7452 | 2.5175 | 1.7893 | 3.7596 | 1.7819 | 4.3037 | 3.7575 | H13 | 2.1699 | 2.9816 | 3.4522 | 1.1026 | 2.7455 | 2.5613 | 3.7548 | 4.3122 | 3.7486 | 1.7814 | 3.1037 | 1.7819 | 3.7575 | 2.5428 | H14 | 2.1647 | 2.9198 | 2.7294 | 3.4512 | 1.1007 | 3.2204 | 3.0898 | 2.5175 | 3.7452 | 3.7596 | 1.7893 | 4.3037 | 3.7575 | 1.7819 | H15 | 2.1699 | 2.9816 | 3.4522 | 2.7455 | 1.1026 | 2.5613 | 3.7548 | 3.7486 | 4.3122 | 3.1037 | 1.7814 | 3.7575 | 2.5428 | 1.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.588 | C1 | C3 | H7 | 109.694 | |
C1 | C3 | H8 | 111.390 | C1 | C3 | H9 | 111.390 | |
C1 | C4 | H10 | 110.198 | C1 | C4 | H12 | 111.118 | |
C1 | C4 | H13 | 111.420 | C1 | C5 | H11 | 110.198 | |
C1 | C5 | H14 | 111.118 | C1 | C5 | H15 | 111.420 | |
S2 | C1 | C3 | 104.839 | S2 | C1 | C4 | 109.997 | |
S2 | C1 | C5 | 109.997 | C3 | C1 | C4 | 110.465 | |
C3 | C1 | C5 | 110.465 | C4 | C1 | C5 | 110.913 | |
H7 | C3 | H8 | 107.962 | H7 | C3 | H9 | 107.962 | |
H8 | C3 | H9 | 108.316 | H10 | C4 | H12 | 108.433 | |
H10 | C4 | H13 | 107.598 | H11 | C5 | H14 | 108.433 | |
H11 | C5 | H15 | 107.598 | H12 | C4 | H13 | 107.945 | |
H14 | C5 | H15 | 107.945 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.360 | |||
2 | S | -0.081 | |||
3 | C | -0.692 | |||
4 | C | -0.646 | |||
5 | C | -0.646 | |||
6 | H | 0.159 | |||
7 | H | 0.247 | |||
8 | H | 0.263 | |||
9 | H | 0.263 | |||
10 | H | 0.238 | |||
11 | H | 0.238 | |||
12 | H | 0.267 | |||
13 | H | 0.242 | |||
14 | H | 0.267 | |||
15 | H | 0.242 |
x | y | z | Total | |
---|---|---|---|---|
1.640 | -0.875 | 0.000 | 1.858 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.299 | 0.024 | 0.000 |
y | 0.024 | 9.704 | 0.000 |
z | 0.000 | 0.000 | 9.021 |
<r2> | 162.998 |
---|---|
(<r2>)1/2 | 12.767 |