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 | -556.474974 |
Energy at 298.15K | -556.485687 |
HF Energy | -556.474974 |
Nuclear repulsion energy | 241.480043 |
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' | 3158 | 3025 | 23.61 | |||
2 | A' | 3137 | 3005 | 26.78 | |||
3 | A' | 3126 | 2993 | 41.69 | |||
4 | A' | 3054 | 2925 | 27.26 | |||
5 | A' | 3045 | 2916 | 35.23 | |||
6 | A' | 2525 | 2418 | 51.21 | |||
7 | A' | 1553 | 1488 | 12.57 | |||
8 | A' | 1539 | 1474 | 13.00 | |||
9 | A' | 1527 | 1463 | 1.21 | |||
10 | A' | 1470 | 1408 | 2.06 | |||
11 | A' | 1444 | 1383 | 20.85 | |||
12 | A' | 1290 | 1236 | 2.85 | |||
13 | A' | 1221 | 1170 | 62.49 | |||
14 | A' | 1079 | 1033 | 1.48 | |||
15 | A' | 966 | 926 | 1.14 | |||
16 | A' | 843 | 807 | 5.03 | |||
17 | A' | 824 | 789 | 4.69 | |||
18 | A' | 561 | 537 | 11.25 | |||
19 | A' | 395 | 378 | 1.38 | |||
20 | A' | 365 | 350 | 1.49 | |||
21 | A' | 291 | 279 | 0.78 | |||
22 | A' | 276 | 265 | 1.17 | |||
23 | A" | 3158 | 3024 | 31.74 | |||
24 | A" | 3153 | 3020 | 0.01 | |||
25 | A" | 3120 | 2988 | 1.17 | |||
26 | A" | 3041 | 2912 | 18.56 | |||
27 | A" | 1541 | 1476 | 10.33 | |||
28 | A" | 1525 | 1460 | 1.14 | |||
29 | A" | 1515 | 1451 | 0.01 | |||
30 | A" | 1444 | 1383 | 17.60 | |||
31 | A" | 1283 | 1228 | 8.96 | |||
32 | A" | 1072 | 1027 | 0.01 | |||
33 | A" | 999 | 957 | 0.02 | |||
34 | A" | 961 | 920 | 0.71 | |||
35 | A" | 402 | 385 | 0.50 | |||
36 | A" | 296 | 284 | 3.15 | |||
37 | A" | 276 | 264 | 0.00 | |||
38 | A" | 241 | 231 | 6.34 | |||
39 | A" | 205 | 196 | 19.54 |
A | B | C |
---|---|---|
0.14793 | 0.09601 | 0.09511 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.388 | -0.007 | 0.000 |
S2 | -1.541 | 0.092 | 0.000 |
C3 | 0.850 | 1.453 | 0.000 |
C4 | 0.850 | -0.735 | 1.265 |
C5 | 0.850 | -0.735 | -1.265 |
H6 | -1.764 | -1.268 | 0.000 |
H7 | 1.947 | 1.487 | 0.000 |
H8 | 0.492 | 1.983 | -0.889 |
H9 | 0.492 | 1.983 | 0.889 |
H10 | 1.948 | -0.757 | 1.298 |
H11 | 1.948 | -0.757 | -1.298 |
H12 | 0.486 | -0.230 | 2.164 |
H13 | 0.495 | -1.771 | 1.284 |
H14 | 0.486 | -0.230 | -2.164 |
H15 | 0.495 | -1.771 | -1.284 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.9315 | 1.5322 | 1.5307 | 1.5307 | 2.4940 | 2.1601 | 2.1821 | 2.1821 | 2.1637 | 2.1637 | 2.1781 | 2.1841 | 2.1781 | 2.1841 | S2 | 1.9315 | 2.7519 | 2.8291 | 2.8291 | 1.3782 | 3.7571 | 2.9152 | 2.9152 | 3.8187 | 3.8187 | 2.9832 | 3.0438 | 2.9832 | 3.0438 | C3 | 1.5322 | 2.7519 | 2.5272 | 2.5272 | 3.7738 | 1.0974 | 1.0948 | 1.0948 | 2.7880 | 2.7880 | 2.7659 | 3.4887 | 2.7659 | 3.4887 | C4 | 1.5307 | 2.8291 | 2.5272 | 2.5297 | 2.9532 | 2.7819 | 3.4858 | 2.7669 | 1.0986 | 2.7882 | 1.0939 | 1.0960 | 3.4853 | 2.7742 | C5 | 1.5307 | 2.8291 | 2.5272 | 2.5297 | 2.9532 | 2.7819 | 2.7669 | 3.4858 | 2.7882 | 1.0986 | 3.4853 | 2.7742 | 1.0939 | 1.0960 | H6 | 2.4940 | 1.3782 | 3.7738 | 2.9532 | 2.9532 | 4.6224 | 4.0556 | 4.0556 | 3.9662 | 3.9662 | 3.2906 | 2.6466 | 3.2906 | 2.6466 | H7 | 2.1601 | 3.7571 | 1.0974 | 2.7819 | 2.7819 | 4.6224 | 1.7758 | 1.7758 | 2.5919 | 2.5919 | 3.1252 | 3.7913 | 3.1252 | 3.7913 | H8 | 2.1821 | 2.9152 | 1.0948 | 3.4858 | 2.7669 | 4.0556 | 1.7758 | 1.7771 | 3.7955 | 3.1293 | 3.7706 | 4.3372 | 2.5543 | 3.7748 | H9 | 2.1821 | 2.9152 | 1.0948 | 2.7669 | 3.4858 | 4.0556 | 1.7758 | 1.7771 | 3.1293 | 3.7955 | 2.5543 | 3.7748 | 3.7706 | 4.3372 | H10 | 2.1637 | 3.8187 | 2.7880 | 1.0986 | 2.7882 | 3.9662 | 2.5919 | 3.7955 | 3.1293 | 2.5959 | 1.7792 | 1.7729 | 3.7951 | 3.1319 | H11 | 2.1637 | 3.8187 | 2.7880 | 2.7882 | 1.0986 | 3.9662 | 2.5919 | 3.1293 | 3.7955 | 2.5959 | 3.7951 | 3.1319 | 1.7792 | 1.7729 | H12 | 2.1781 | 2.9832 | 2.7659 | 1.0939 | 3.4853 | 3.2906 | 3.1252 | 3.7706 | 2.5543 | 1.7792 | 3.7951 | 1.7750 | 4.3289 | 3.7770 | H13 | 2.1841 | 3.0438 | 3.4887 | 1.0960 | 2.7742 | 2.6466 | 3.7913 | 4.3372 | 3.7748 | 1.7729 | 3.1319 | 1.7750 | 3.7770 | 2.5676 | H14 | 2.1781 | 2.9832 | 2.7659 | 3.4853 | 1.0939 | 3.2906 | 3.1252 | 2.5543 | 3.7706 | 3.7951 | 1.7792 | 4.3289 | 3.7770 | 1.7750 | H15 | 2.1841 | 3.0438 | 3.4887 | 2.7742 | 1.0960 | 2.6466 | 3.7913 | 3.7748 | 4.3372 | 3.1319 | 1.7729 | 3.7770 | 2.5676 | 1.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.360 | C1 | C3 | H7 | 109.346 | |
C1 | C3 | H8 | 111.241 | C1 | C3 | H9 | 111.241 | |
C1 | C4 | H10 | 109.664 | C1 | C4 | H12 | 111.078 | |
C1 | C4 | H13 | 111.434 | C1 | C5 | H11 | 109.664 | |
C1 | C5 | H14 | 111.078 | C1 | C5 | H15 | 111.434 | |
S2 | C1 | C3 | 104.626 | S2 | C1 | C4 | 109.055 | |
S2 | C1 | C5 | 109.055 | C3 | C1 | C4 | 111.199 | |
C3 | C1 | C5 | 111.199 | C4 | C1 | C5 | 111.446 | |
H7 | C3 | H8 | 108.205 | H7 | C3 | H9 | 108.205 | |
H8 | C3 | H9 | 108.505 | H10 | C4 | H12 | 108.480 | |
H10 | C4 | H13 | 107.774 | H11 | C5 | H14 | 108.480 | |
H11 | C5 | H15 | 107.774 | H12 | C4 | H13 | 108.303 | |
H14 | C5 | H15 | 108.303 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.256 | |||
2 | S | -0.001 | |||
3 | C | -0.450 | |||
4 | C | -0.436 | |||
5 | C | -0.436 | |||
6 | H | 0.048 | |||
7 | H | 0.165 | |||
8 | H | 0.179 | |||
9 | H | 0.179 | |||
10 | H | 0.162 | |||
11 | H | 0.162 | |||
12 | H | 0.182 | |||
13 | H | 0.160 | |||
14 | H | 0.182 | |||
15 | H | 0.160 |
x | y | z | Total | |
---|---|---|---|---|
2.031 | -1.047 | 0.000 | 2.286 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.218 | 0.195 | 0.000 |
y | 0.195 | 8.497 | 0.000 |
z | 0.000 | 0.000 | 7.530 |
<r2> | 168.834 |
---|---|
(<r2>)1/2 | 12.994 |