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 | -556.593958 |
Energy at 298.15K | -556.604578 |
HF Energy | -556.593958 |
Nuclear repulsion energy | 240.757068 |
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' | 3142 | 3023 | 28.91 | |||
2 | A' | 3120 | 3001 | 31.94 | |||
3 | A' | 3108 | 2990 | 51.48 | |||
4 | A' | 3042 | 2927 | 33.71 | |||
5 | A' | 3032 | 2917 | 42.37 | |||
6 | A' | 2515 | 2419 | 57.25 | |||
7 | A' | 1563 | 1504 | 9.48 | |||
8 | A' | 1549 | 1491 | 10.56 | |||
9 | A' | 1539 | 1481 | 0.88 | |||
10 | A' | 1474 | 1418 | 0.63 | |||
11 | A' | 1448 | 1393 | 13.44 | |||
12 | A' | 1282 | 1233 | 2.62 | |||
13 | A' | 1217 | 1171 | 59.60 | |||
14 | A' | 1078 | 1037 | 1.35 | |||
15 | A' | 958 | 921 | 0.75 | |||
16 | A' | 833 | 801 | 5.70 | |||
17 | A' | 809 | 779 | 4.54 | |||
18 | A' | 543 | 523 | 13.43 | |||
19 | A' | 379 | 364 | 1.61 | |||
20 | A' | 353 | 339 | 1.31 | |||
21 | A' | 281 | 271 | 0.70 | |||
22 | A' | 267 | 257 | 1.34 | |||
23 | A" | 3141 | 3022 | 41.16 | |||
24 | A" | 3137 | 3018 | 0.00 | |||
25 | A" | 3103 | 2985 | 2.00 | |||
26 | A" | 3028 | 2913 | 21.42 | |||
27 | A" | 1551 | 1493 | 8.43 | |||
28 | A" | 1536 | 1478 | 0.87 | |||
29 | A" | 1527 | 1469 | 0.00 | |||
30 | A" | 1449 | 1394 | 10.51 | |||
31 | A" | 1275 | 1227 | 8.12 | |||
32 | A" | 1070 | 1029 | 0.00 | |||
33 | A" | 996 | 959 | 0.02 | |||
34 | A" | 952 | 916 | 0.30 | |||
35 | A" | 387 | 372 | 0.92 | |||
36 | A" | 288 | 277 | 5.58 | |||
37 | A" | 267 | 257 | 0.00 | |||
38 | A" | 243 | 234 | 11.76 | |||
39 | A" | 217 | 209 | 10.03 |
A | B | C |
---|---|---|
0.14695 | 0.09532 | 0.09444 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.392 | -0.007 | 0.000 |
S2 | -1.548 | 0.091 | 0.000 |
C3 | 0.854 | 1.460 | 0.000 |
C4 | 0.854 | -0.737 | 1.270 |
C5 | 0.854 | -0.737 | -1.270 |
H6 | -1.763 | -1.269 | 0.000 |
H7 | 1.951 | 1.492 | 0.000 |
H8 | 0.493 | 1.986 | -0.889 |
H9 | 0.493 | 1.986 | 0.889 |
H10 | 1.952 | -0.759 | 1.302 |
H11 | 1.952 | -0.759 | -1.302 |
H12 | 0.488 | -0.230 | 2.168 |
H13 | 0.495 | -1.773 | 1.286 |
H14 | 0.488 | -0.230 | -2.168 |
H15 | 0.495 | -1.773 | -1.286 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.9421 | 1.5375 | 1.5360 | 1.5360 | 2.4973 | 2.1628 | 2.1851 | 2.1851 | 2.1666 | 2.1666 | 2.1811 | 2.1869 | 2.1811 | 2.1869 | S2 | 1.9421 | 2.7639 | 2.8399 | 2.8399 | 1.3769 | 3.7685 | 2.9238 | 2.9238 | 3.8294 | 3.8294 | 2.9909 | 3.0498 | 2.9909 | 3.0498 | C3 | 1.5375 | 2.7639 | 2.5374 | 2.5374 | 3.7804 | 1.0974 | 1.0946 | 1.0946 | 2.7971 | 2.7971 | 2.7725 | 3.4971 | 2.7725 | 3.4971 | C4 | 1.5360 | 2.8399 | 2.5374 | 2.5403 | 2.9569 | 2.7906 | 3.4943 | 2.7735 | 1.0987 | 2.7972 | 1.0937 | 1.0958 | 3.4941 | 2.7814 | C5 | 1.5360 | 2.8399 | 2.5374 | 2.5403 | 2.9569 | 2.7906 | 2.7735 | 3.4943 | 2.7972 | 1.0987 | 3.4941 | 2.7814 | 1.0937 | 1.0958 | H6 | 2.4973 | 1.3769 | 3.7804 | 2.9569 | 2.9569 | 4.6278 | 4.0594 | 4.0594 | 3.9694 | 3.9694 | 3.2932 | 2.6474 | 3.2932 | 2.6474 | H7 | 2.1628 | 3.7685 | 1.0974 | 2.7906 | 2.7906 | 4.6278 | 1.7771 | 1.7771 | 2.6010 | 2.6010 | 3.1312 | 3.7990 | 3.1312 | 3.7990 | H8 | 2.1851 | 2.9238 | 1.0946 | 3.4943 | 2.7735 | 4.0594 | 1.7771 | 1.7784 | 3.8035 | 3.1360 | 3.7758 | 4.3431 | 2.5587 | 3.7799 | H9 | 2.1851 | 2.9238 | 1.0946 | 2.7735 | 3.4943 | 4.0594 | 1.7771 | 1.7784 | 3.1360 | 3.8035 | 2.5587 | 3.7799 | 3.7758 | 4.3431 | H10 | 2.1666 | 3.8294 | 2.7971 | 1.0987 | 2.7972 | 3.9694 | 2.6010 | 3.8035 | 3.1360 | 2.6048 | 1.7806 | 1.7745 | 3.8030 | 3.1385 | H11 | 2.1666 | 3.8294 | 2.7971 | 2.7972 | 1.0987 | 3.9694 | 2.6010 | 3.1360 | 3.8035 | 2.6048 | 3.8030 | 3.1385 | 1.7806 | 1.7745 | H12 | 2.1811 | 2.9909 | 2.7725 | 1.0937 | 3.4941 | 3.2932 | 3.1312 | 3.7758 | 2.5587 | 1.7806 | 3.8030 | 1.7765 | 4.3351 | 3.7827 | H13 | 2.1869 | 3.0498 | 3.4971 | 1.0958 | 2.7814 | 2.6474 | 3.7990 | 4.3431 | 3.7799 | 1.7745 | 3.1385 | 1.7765 | 3.7827 | 2.5726 | H14 | 2.1811 | 2.9909 | 2.7725 | 3.4941 | 1.0937 | 3.2932 | 3.1312 | 2.5587 | 3.7758 | 3.8030 | 1.7806 | 4.3351 | 3.7827 | 1.7765 | H15 | 2.1869 | 3.0498 | 3.4971 | 2.7814 | 1.0958 | 2.6474 | 3.7990 | 3.7799 | 4.3431 | 3.1385 | 1.7745 | 3.7827 | 2.5726 | 1.7765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.109 | C1 | C3 | H7 | 109.189 | |
C1 | C3 | H8 | 111.118 | C1 | C3 | H9 | 111.118 | |
C1 | C4 | H10 | 109.517 | C1 | C4 | H12 | 110.958 | |
C1 | C4 | H13 | 111.286 | C1 | C5 | H11 | 109.517 | |
C1 | C5 | H14 | 110.958 | C1 | C5 | H15 | 111.286 | |
S2 | C1 | C3 | 104.578 | S2 | C1 | C4 | 108.915 | |
S2 | C1 | C5 | 108.915 | C3 | C1 | C4 | 111.293 | |
C3 | C1 | C5 | 111.293 | C4 | C1 | C5 | 111.563 | |
H7 | C3 | H8 | 108.336 | H7 | C3 | H9 | 108.336 | |
H8 | C3 | H9 | 108.662 | H10 | C4 | H12 | 108.614 | |
H10 | C4 | H13 | 107.915 | H11 | C5 | H14 | 108.614 | |
H11 | C5 | H15 | 107.915 | H12 | C4 | H13 | 108.461 | |
H14 | C5 | H15 | 108.461 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.253 | |||
2 | S | -0.008 | |||
3 | C | -0.418 | |||
4 | C | -0.405 | |||
5 | C | -0.405 | |||
6 | H | 0.043 | |||
7 | H | 0.155 | |||
8 | H | 0.170 | |||
9 | H | 0.170 | |||
10 | H | 0.152 | |||
11 | H | 0.152 | |||
12 | H | 0.172 | |||
13 | H | 0.151 | |||
14 | H | 0.172 | |||
15 | H | 0.151 |
x | y | z | Total | |
---|---|---|---|---|
2.056 | -1.014 | 0.000 | 2.292 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 10.348 | 0.192 | 0.000 |
y | 0.192 | 8.566 | 0.000 |
z | 0.000 | 0.000 | 7.597 |
<r2> | 169.838 |
---|---|
(<r2>)1/2 | 13.032 |