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 | -627.611888 |
Energy at 298.15K | -627.617700 |
Nuclear repulsion energy | 277.926554 |
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' | 3263 | 3150 | 1.15 | |||
2 | A' | 3217 | 3106 | 8.51 | |||
3 | A' | 3131 | 3023 | 6.58 | |||
4 | A' | 1606 | 1550 | 7.91 | |||
5 | A' | 1420 | 1371 | 25.51 | |||
6 | A' | 1278 | 1234 | 7.25 | |||
7 | A' | 1012 | 977 | 2.12 | |||
8 | A' | 988 | 954 | 94.24 | |||
9 | A' | 868 | 838 | 19.10 | |||
10 | A' | 815 | 787 | 46.05 | |||
11 | A' | 650 | 627 | 70.40 | |||
12 | A' | 556 | 537 | 3.35 | |||
13 | A' | 466 | 450 | 1.36 | |||
14 | A' | 281 | 271 | 7.30 | |||
15 | A' | 205 | 198 | 4.35 | |||
16 | A' | 93 | 89 | 1.23 | |||
17 | A" | 3263 | 3150 | 3.37 | |||
18 | A" | 3215 | 3104 | 7.54 | |||
19 | A" | 3130 | 3022 | 9.25 | |||
20 | A" | 1597 | 1542 | 24.90 | |||
21 | A" | 1417 | 1367 | 0.23 | |||
22 | A" | 1262 | 1218 | 30.71 | |||
23 | A" | 1001 | 966 | 0.06 | |||
24 | A" | 979 | 945 | 80.28 | |||
25 | A" | 858 | 828 | 3.55 | |||
26 | A" | 559 | 540 | 21.36 | |||
27 | A" | 551 | 532 | 1.09 | |||
28 | A" | 447 | 431 | 3.25 | |||
29 | A" | 256 | 247 | 16.28 | |||
30 | A" | 155 | 149 | 0.44 |
A | B | C |
---|---|---|
0.14525 | 0.07069 | 0.06470 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.618 | -0.616 | 0.000 |
O2 | 1.323 | 0.899 | 0.000 |
C3 | -0.643 | -0.513 | 1.411 |
C4 | -0.643 | -0.513 | -1.411 |
C5 | -0.643 | 0.613 | 2.170 |
C6 | -0.643 | 0.613 | -2.170 |
H7 | -1.242 | -1.416 | 1.556 |
H8 | -1.242 | -1.416 | -1.556 |
H9 | -1.322 | 0.723 | 3.020 |
H10 | -1.322 | 0.723 | -3.020 |
H11 | 0.041 | 1.430 | 1.916 |
H12 | 0.041 | 1.430 | -1.916 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6709 | 1.8954 | 1.8954 | 2.7951 | 2.7951 | 2.5533 | 2.5533 | 3.8313 | 3.8313 | 2.8621 | 2.8621 | O2 | 1.6709 | 2.8016 | 2.8016 | 2.9427 | 2.9427 | 3.7889 | 3.7889 | 4.0185 | 4.0185 | 2.3657 | 2.3657 | C3 | 1.8954 | 2.8016 | 2.8215 | 1.3578 | 3.7539 | 1.0929 | 3.1579 | 2.1395 | 4.6496 | 2.1210 | 3.9128 | C4 | 1.8954 | 2.8016 | 2.8215 | 3.7539 | 1.3578 | 3.1579 | 1.0929 | 4.6496 | 2.1395 | 3.9128 | 2.1210 | C5 | 2.7951 | 2.9427 | 1.3578 | 3.7539 | 4.3408 | 2.2023 | 4.2842 | 1.0931 | 5.2357 | 1.0962 | 4.2230 | C6 | 2.7951 | 2.9427 | 3.7539 | 1.3578 | 4.3408 | 4.2842 | 2.2023 | 5.2357 | 1.0931 | 4.2230 | 1.0962 | H7 | 2.5533 | 3.7889 | 1.0929 | 3.1579 | 2.2023 | 4.2842 | 3.1111 | 2.5930 | 5.0511 | 3.1424 | 4.6685 | H8 | 2.5533 | 3.7889 | 3.1579 | 1.0929 | 4.2842 | 2.2023 | 3.1111 | 5.0511 | 2.5930 | 4.6685 | 3.1424 | H9 | 3.8313 | 4.0185 | 2.1395 | 4.6496 | 1.0931 | 5.2357 | 2.5930 | 5.0511 | 6.0397 | 1.8915 | 5.1691 | H10 | 3.8313 | 4.0185 | 4.6496 | 2.1395 | 5.2357 | 1.0931 | 5.0511 | 2.5930 | 6.0397 | 5.1691 | 1.8915 | H11 | 2.8621 | 2.3657 | 2.1210 | 3.9128 | 1.0962 | 4.2230 | 3.1424 | 4.6685 | 1.8915 | 5.1691 | 3.8316 | H12 | 2.8621 | 2.3657 | 3.9128 | 2.1210 | 4.2230 | 1.0962 | 4.6685 | 3.1424 | 5.1691 | 1.8915 | 3.8316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 117.495 | S1 | C3 | H7 | 114.721 | |
S1 | C4 | C6 | 117.495 | S1 | C4 | H8 | 114.721 | |
O2 | S1 | C3 | 103.372 | O2 | S1 | C4 | 103.372 | |
C3 | S1 | C4 | 96.200 | C3 | C5 | H9 | 121.230 | |
C3 | C5 | H11 | 119.227 | C4 | C6 | H10 | 121.230 | |
C4 | C6 | H12 | 119.227 | C5 | C3 | H7 | 127.625 | |
C6 | C4 | H8 | 127.625 | H9 | C5 | H11 | 119.536 | |
H10 | C6 | H12 | 119.536 |