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 | -594.723555 |
Energy at 298.15K | -594.735704 |
HF Energy | -594.723555 |
Nuclear repulsion energy | 311.217383 |
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' | 3035 | 2995 | 24.12 | |||
2 | A' | 3009 | 2970 | 70.54 | |||
3 | A' | 2997 | 2958 | 55.14 | |||
4 | A' | 2961 | 2923 | 24.36 | |||
5 | A' | 2955 | 2917 | 32.66 | |||
6 | A' | 2944 | 2906 | 19.11 | |||
7 | A' | 1464 | 1445 | 3.12 | |||
8 | A' | 1452 | 1433 | 10.20 | |||
9 | A' | 1437 | 1418 | 5.69 | |||
10 | A' | 1346 | 1329 | 1.51 | |||
11 | A' | 1305 | 1288 | 4.37 | |||
12 | A' | 1234 | 1218 | 1.54 | |||
13 | A' | 1214 | 1198 | 4.73 | |||
14 | A' | 1056 | 1042 | 1.88 | |||
15 | A' | 1000 | 987 | 0.69 | |||
16 | A' | 961 | 948 | 6.29 | |||
17 | A' | 819 | 809 | 2.73 | |||
18 | A' | 798 | 788 | 1.90 | |||
19 | A' | 632 | 624 | 3.74 | |||
20 | A' | 492 | 485 | 0.56 | |||
21 | A' | 351 | 347 | 0.57 | |||
22 | A' | 338 | 333 | 0.05 | |||
23 | A' | 169 | 167 | 1.64 | |||
24 | A" | 3036 | 2996 | 16.51 | |||
25 | A" | 3000 | 2961 | 21.49 | |||
26 | A" | 2962 | 2924 | 26.16 | |||
27 | A" | 2956 | 2917 | 58.44 | |||
28 | A" | 1444 | 1425 | 3.06 | |||
29 | A" | 1433 | 1415 | 1.64 | |||
30 | A" | 1349 | 1331 | 0.08 | |||
31 | A" | 1338 | 1320 | 0.02 | |||
32 | A" | 1265 | 1249 | 16.17 | |||
33 | A" | 1261 | 1244 | 3.43 | |||
34 | A" | 1134 | 1119 | 0.16 | |||
35 | A" | 1078 | 1064 | 0.70 | |||
36 | A" | 1059 | 1045 | 0.10 | |||
37 | A" | 915 | 903 | 0.36 | |||
38 | A" | 890 | 878 | 3.63 | |||
39 | A" | 779 | 769 | 0.02 | |||
40 | A" | 663 | 654 | 0.49 | |||
41 | A" | 396 | 391 | 0.13 | |||
42 | A" | 226 | 223 | 0.42 |
A | B | C |
---|---|---|
0.13247 | 0.09952 | 0.06332 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.759 | -1.309 | 0.000 |
C2 | 0.817 | 1.521 | 0.000 |
C3 | 0.141 | 1.011 | 1.280 |
C4 | 0.141 | 1.011 | -1.280 |
C5 | 0.141 | -0.516 | 1.375 |
C6 | 0.141 | -0.516 | -1.375 |
H7 | 0.821 | 2.617 | 0.000 |
H8 | 1.870 | 1.205 | 0.000 |
H9 | 1.169 | -0.901 | 1.392 |
H10 | 1.169 | -0.901 | -1.392 |
H11 | 0.661 | 1.419 | 2.157 |
H12 | 0.661 | 1.419 | -2.157 |
H13 | -0.894 | 1.371 | 1.320 |
H14 | -0.894 | 1.371 | -1.320 |
H15 | -0.356 | -0.859 | -2.287 |
H16 | -0.356 | -0.859 | 2.287 |
S1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.2389 | 2.7980 | 2.7980 | 1.8250 | 1.8250 | 4.2322 | 3.6377 | 2.4130 | 2.4130 | 3.7569 | 3.7569 | 2.9900 | 2.9900 | 2.3657 | 2.3657 | C2 | 3.2389 | 1.5344 | 1.5344 | 2.5487 | 2.5487 | 1.0962 | 1.0999 | 2.8153 | 2.8153 | 2.1650 | 2.1650 | 2.1658 | 2.1658 | 3.5027 | 3.5027 | C3 | 2.7980 | 1.5344 | 2.5599 | 1.5295 | 3.0627 | 2.1637 | 2.1597 | 2.1729 | 3.4420 | 1.0985 | 3.5001 | 1.0970 | 2.8216 | 4.0578 | 2.1808 | C4 | 2.7980 | 1.5344 | 2.5599 | 3.0627 | 1.5295 | 2.1637 | 2.1597 | 3.4420 | 2.1729 | 3.5001 | 1.0985 | 2.8216 | 1.0970 | 2.1808 | 4.0578 | C5 | 1.8250 | 2.5487 | 1.5295 | 3.0627 | 2.7503 | 3.4886 | 2.8002 | 1.0975 | 2.9766 | 2.1512 | 4.0611 | 2.1529 | 3.4489 | 3.7118 | 1.0940 | C6 | 1.8250 | 2.5487 | 3.0627 | 1.5295 | 2.7503 | 3.4886 | 2.8002 | 2.9766 | 1.0975 | 4.0611 | 2.1512 | 3.4489 | 2.1529 | 1.0940 | 3.7118 | H7 | 4.2322 | 1.0962 | 2.1637 | 2.1637 | 3.4886 | 3.4886 | 1.7590 | 3.7991 | 3.7991 | 2.4725 | 2.4725 | 2.4976 | 2.4976 | 4.3242 | 4.3242 | H8 | 3.6377 | 1.0999 | 2.1597 | 2.1597 | 2.8002 | 2.8002 | 1.7590 | 2.6195 | 2.6195 | 2.4819 | 2.4819 | 3.0675 | 3.0675 | 3.8008 | 3.8008 | H9 | 2.4130 | 2.8153 | 2.1729 | 3.4420 | 1.0975 | 2.9766 | 3.7991 | 2.6195 | 2.7835 | 2.4953 | 4.2702 | 3.0694 | 4.0950 | 3.9829 | 1.7693 | H10 | 2.4130 | 2.8153 | 3.4420 | 2.1729 | 2.9766 | 1.0975 | 3.7991 | 2.6195 | 2.7835 | 4.2702 | 2.4953 | 4.0950 | 3.0694 | 1.7693 | 3.9829 | H11 | 3.7569 | 2.1650 | 1.0985 | 3.5001 | 2.1512 | 4.0611 | 2.4725 | 2.4819 | 2.4953 | 4.2702 | 4.3141 | 1.7670 | 3.8093 | 5.0967 | 2.4983 | H12 | 3.7569 | 2.1650 | 3.5001 | 1.0985 | 4.0611 | 2.1512 | 2.4725 | 2.4819 | 4.2702 | 2.4953 | 4.3141 | 3.8093 | 1.7670 | 2.4983 | 5.0967 | H13 | 2.9900 | 2.1658 | 1.0970 | 2.8216 | 2.1529 | 3.4489 | 2.4976 | 3.0675 | 3.0694 | 4.0950 | 1.7670 | 3.8093 | 2.6398 | 4.2744 | 2.4889 | H14 | 2.9900 | 2.1658 | 2.8216 | 1.0970 | 3.4489 | 2.1529 | 2.4976 | 3.0675 | 4.0950 | 3.0694 | 3.8093 | 1.7670 | 2.6398 | 2.4889 | 4.2744 | H15 | 2.3657 | 3.5027 | 4.0578 | 2.1808 | 3.7118 | 1.0940 | 4.3242 | 3.8008 | 3.9829 | 1.7693 | 5.0967 | 2.4983 | 4.2744 | 2.4889 | 4.5744 | H16 | 2.3657 | 3.5027 | 2.1808 | 4.0578 | 1.0940 | 3.7118 | 4.3242 | 3.8008 | 1.7693 | 3.9829 | 2.4983 | 5.0967 | 2.4889 | 4.2744 | 4.5744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C5 | C3 | 112.868 | S1 | C5 | H9 | 108.638 | |
S1 | C5 | H16 | 105.764 | S1 | C6 | C4 | 112.868 | |
S1 | C6 | H10 | 108.638 | S1 | C6 | H15 | 105.764 | |
C2 | C3 | C5 | 112.695 | C2 | C3 | H11 | 109.534 | |
C2 | C3 | H13 | 109.606 | C2 | C4 | C6 | 112.695 | |
C2 | C4 | H12 | 109.534 | C2 | C4 | H14 | 109.606 | |
C3 | C2 | C4 | 113.088 | C3 | C2 | H7 | 109.576 | |
C3 | C2 | H8 | 109.006 | C3 | C5 | H9 | 110.449 | |
C3 | C5 | H16 | 111.337 | C4 | C2 | H7 | 109.576 | |
C4 | C2 | H8 | 109.006 | C4 | C6 | H10 | 110.449 | |
C4 | C6 | H15 | 111.337 | C5 | S1 | C6 | 97.941 | |
C5 | C3 | H11 | 108.828 | C5 | C3 | H13 | 108.931 | |
C6 | C4 | H12 | 108.828 | C6 | C4 | H14 | 108.931 | |
H7 | C2 | H8 | 106.364 | H9 | C5 | H16 | 107.535 | |
H10 | C6 | H15 | 107.535 | H11 | C3 | H13 | 107.087 | |
H12 | C4 | H14 | 107.087 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.363 | |||
2 | C | -0.186 | |||
3 | C | 0.055 | |||
4 | C | 0.055 | |||
5 | C | -0.406 | |||
6 | C | -0.406 | |||
7 | H | 0.093 | |||
8 | H | 0.135 | |||
9 | H | 0.157 | |||
10 | H | 0.157 | |||
11 | H | 0.098 | |||
12 | H | 0.098 | |||
13 | H | 0.140 | |||
14 | H | 0.140 | |||
15 | H | 0.116 | |||
16 | H | 0.116 |
x | y | z | Total | |
---|---|---|---|---|
1.233 | 1.400 | 0.000 | 1.866 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.040 | 0.975 | 0.000 |
y | 0.975 | 12.585 | 0.000 |
z | 0.000 | 0.000 | 12.969 |
<r2> | 197.682 |
---|---|
(<r2>)1/2 | 14.060 |