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 | -556.643017 |
Energy at 298.15K | -556.653723 |
HF Energy | -556.643017 |
Nuclear repulsion energy | 243.248432 |
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' | 3134 | 3010 | 27.45 | |||
2 | A' | 3116 | 2992 | 29.82 | |||
3 | A' | 3105 | 2982 | 43.55 | |||
4 | A' | 3051 | 2930 | 24.84 | |||
5 | A' | 3040 | 2920 | 35.06 | |||
6 | A' | 2675 | 2569 | 26.29 | |||
7 | A' | 1543 | 1482 | 6.41 | |||
8 | A' | 1530 | 1469 | 7.59 | |||
9 | A' | 1516 | 1456 | 0.50 | |||
10 | A' | 1458 | 1400 | 0.36 | |||
11 | A' | 1428 | 1372 | 7.41 | |||
12 | A' | 1268 | 1218 | 1.08 | |||
13 | A' | 1209 | 1161 | 46.51 | |||
14 | A' | 1072 | 1029 | 1.83 | |||
15 | A' | 949 | 911 | 1.02 | |||
16 | A' | 882 | 847 | 4.27 | |||
17 | A' | 822 | 789 | 2.20 | |||
18 | A' | 578 | 556 | 6.71 | |||
19 | A' | 392 | 376 | 1.01 | |||
20 | A' | 365 | 350 | 0.62 | |||
21 | A' | 295 | 283 | 0.36 | |||
22 | A' | 280 | 269 | 0.71 | |||
23 | A" | 3133 | 3009 | 29.22 | |||
24 | A" | 3127 | 3003 | 6.27 | |||
25 | A" | 3099 | 2976 | 1.19 | |||
26 | A" | 3036 | 2915 | 16.82 | |||
27 | A" | 1532 | 1471 | 6.65 | |||
28 | A" | 1513 | 1453 | 0.46 | |||
29 | A" | 1506 | 1446 | 0.00 | |||
30 | A" | 1429 | 1372 | 6.00 | |||
31 | A" | 1255 | 1205 | 4.85 | |||
32 | A" | 1060 | 1018 | 0.03 | |||
33 | A" | 981 | 942 | 0.01 | |||
34 | A" | 941 | 904 | 0.29 | |||
35 | A" | 400 | 384 | 0.43 | |||
36 | A" | 299 | 287 | 2.90 | |||
37 | A" | 279 | 268 | 0.04 | |||
38 | A" | 250 | 240 | 7.02 | |||
39 | A" | 205 | 197 | 11.12 |
A | B | C |
---|---|---|
0.14835 | 0.09818 | 0.09731 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.356 | -0.010 | 0.000 |
S2 | -1.514 | 0.094 | 0.000 |
C3 | 0.839 | 1.449 | 0.000 |
C4 | 0.839 | -0.735 | 1.263 |
C5 | 0.839 | -0.735 | -1.263 |
H6 | -1.747 | -1.237 | 0.000 |
H7 | 1.936 | 1.472 | 0.000 |
H8 | 0.490 | 1.986 | -0.888 |
H9 | 0.490 | 1.986 | 0.888 |
H10 | 1.937 | -0.762 | 1.284 |
H11 | 1.937 | -0.762 | -1.284 |
H12 | 0.490 | -0.230 | 2.169 |
H13 | 0.481 | -1.771 | 1.291 |
H14 | 0.490 | -0.230 | -2.169 |
H15 | 0.481 | -1.771 | -1.291 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8729 | 1.5367 | 1.5351 | 1.5351 | 2.4342 | 2.1665 | 2.1883 | 2.1883 | 2.1716 | 2.1716 | 2.1838 | 2.1872 | 2.1838 | 2.1872 | S2 | 1.8729 | 2.7156 | 2.7974 | 2.7974 | 1.3517 | 3.7153 | 2.8950 | 2.8950 | 3.7810 | 3.7810 | 2.9707 | 3.0213 | 2.9707 | 3.0213 | C3 | 1.5367 | 2.7156 | 2.5231 | 2.5231 | 3.7284 | 1.0969 | 1.0953 | 1.0953 | 2.7823 | 2.7823 | 2.7644 | 3.4871 | 2.7644 | 3.4871 | C4 | 1.5351 | 2.7974 | 2.5231 | 2.5266 | 2.9215 | 2.7696 | 3.4864 | 2.7689 | 1.0984 | 2.7736 | 1.0941 | 1.0960 | 3.4864 | 2.7796 | C5 | 1.5351 | 2.7974 | 2.5231 | 2.5266 | 2.9215 | 2.7696 | 2.7689 | 3.4864 | 2.7736 | 1.0984 | 3.4864 | 2.7796 | 1.0941 | 1.0960 | H6 | 2.4342 | 1.3517 | 3.7284 | 2.9215 | 2.9215 | 4.5718 | 4.0218 | 4.0218 | 3.9299 | 3.9299 | 3.2740 | 2.6295 | 3.2740 | 2.6295 | H7 | 2.1665 | 3.7153 | 1.0969 | 2.7696 | 2.7696 | 4.5718 | 1.7734 | 1.7734 | 2.5768 | 2.5768 | 3.1129 | 3.7815 | 3.1129 | 3.7815 | H8 | 2.1883 | 2.8950 | 1.0953 | 3.4864 | 2.7689 | 4.0218 | 1.7734 | 1.7763 | 3.7900 | 3.1311 | 3.7751 | 4.3428 | 2.5589 | 3.7779 | H9 | 2.1883 | 2.8950 | 1.0953 | 2.7689 | 3.4864 | 4.0218 | 1.7734 | 1.7763 | 3.1311 | 3.7900 | 2.5589 | 3.7779 | 3.7751 | 4.3428 | H10 | 2.1716 | 3.7810 | 2.7823 | 1.0984 | 2.7736 | 3.9299 | 2.5768 | 3.7900 | 3.1311 | 2.5673 | 1.7780 | 1.7713 | 3.7810 | 3.1254 | H11 | 2.1716 | 3.7810 | 2.7823 | 2.7736 | 1.0984 | 3.9299 | 2.5768 | 3.1311 | 3.7900 | 2.5673 | 3.7810 | 3.1254 | 1.7780 | 1.7713 | H12 | 2.1838 | 2.9707 | 2.7644 | 1.0941 | 3.4864 | 3.2740 | 3.1129 | 3.7751 | 2.5589 | 1.7780 | 3.7810 | 1.7731 | 4.3370 | 3.7874 | H13 | 2.1872 | 3.0213 | 3.4871 | 1.0960 | 2.7796 | 2.6295 | 3.7815 | 4.3428 | 3.7779 | 1.7713 | 3.1254 | 1.7731 | 3.7874 | 2.5826 | H14 | 2.1838 | 2.9707 | 2.7644 | 3.4864 | 1.0941 | 3.2740 | 3.1129 | 2.5589 | 3.7751 | 3.7810 | 1.7780 | 4.3370 | 3.7874 | 1.7731 | H15 | 2.1872 | 3.0213 | 3.4871 | 2.7796 | 1.0960 | 2.6295 | 3.7815 | 3.7779 | 4.3428 | 3.1254 | 1.7713 | 3.7874 | 2.5826 | 1.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.696 | C1 | C3 | H7 | 109.573 | |
C1 | C3 | H8 | 111.391 | C1 | C3 | H9 | 111.391 | |
C1 | C4 | H10 | 109.993 | C1 | C4 | H12 | 111.212 | |
C1 | C4 | H13 | 111.373 | C1 | C5 | H11 | 109.993 | |
C1 | C5 | H14 | 111.212 | C1 | C5 | H15 | 111.373 | |
S2 | C1 | C3 | 105.161 | S2 | C1 | C4 | 109.941 | |
S2 | C1 | C5 | 109.941 | C3 | C1 | C4 | 110.446 | |
C3 | C1 | C5 | 110.446 | C4 | C1 | C5 | 110.764 | |
H7 | C3 | H8 | 107.998 | H7 | C3 | H9 | 107.998 | |
H8 | C3 | H9 | 108.368 | H10 | C4 | H12 | 108.378 | |
H10 | C4 | H13 | 107.650 | H11 | C5 | H14 | 108.378 | |
H11 | C5 | H15 | 107.650 | H12 | C4 | H13 | 108.111 | |
H14 | C5 | H15 | 108.111 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.063 | |||
2 | S | -0.095 | |||
3 | C | -0.447 | |||
4 | C | -0.425 | |||
5 | C | -0.425 | |||
6 | H | 0.084 | |||
7 | H | 0.150 | |||
8 | H | 0.161 | |||
9 | H | 0.161 | |||
10 | H | 0.144 | |||
11 | H | 0.144 | |||
12 | H | 0.162 | |||
13 | H | 0.144 | |||
14 | H | 0.162 | |||
15 | H | 0.144 |
x | y | z | Total | |
---|---|---|---|---|
1.641 | -0.831 | 0.000 | 1.840 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.991 | 0.128 | 0.000 |
y | 0.128 | 8.484 | 0.000 |
z | 0.000 | 0.000 | 7.829 |
<r2> | 166.594 |
---|---|
(<r2>)1/2 | 12.907 |