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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -595.760756 |
Energy at 298.15K | -595.773551 |
Nuclear repulsion energy | 284.315346 |
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' | 3135 | 3002 | 40.79 | |||
2 | A' | 3094 | 2963 | 29.68 | |||
3 | A' | 3055 | 2926 | 29.19 | |||
4 | A' | 3048 | 2919 | 36.88 | |||
5 | A' | 3038 | 2909 | 36.82 | |||
6 | A' | 3025 | 2897 | 7.69 | |||
7 | A' | 2524 | 2417 | 58.07 | |||
8 | A' | 1554 | 1489 | 11.78 | |||
9 | A' | 1545 | 1479 | 1.26 | |||
10 | A' | 1535 | 1470 | 1.60 | |||
11 | A' | 1532 | 1468 | 0.72 | |||
12 | A' | 1523 | 1458 | 2.67 | |||
13 | A' | 1460 | 1398 | 5.29 | |||
14 | A' | 1418 | 1358 | 0.16 | |||
15 | A' | 1404 | 1345 | 11.08 | |||
16 | A' | 1346 | 1289 | 15.95 | |||
17 | A' | 1286 | 1231 | 17.15 | |||
18 | A' | 1160 | 1111 | 7.82 | |||
19 | A' | 1098 | 1052 | 0.09 | |||
20 | A' | 1090 | 1044 | 3.27 | |||
21 | A' | 1044 | 1000 | 0.73 | |||
22 | A' | 930 | 890 | 1.17 | |||
23 | A' | 836 | 801 | 4.16 | |||
24 | A' | 711 | 681 | 7.17 | |||
25 | A' | 443 | 424 | 2.84 | |||
26 | A' | 349 | 335 | 0.45 | |||
27 | A' | 247 | 236 | 2.43 | |||
28 | A' | 117 | 112 | 1.68 | |||
29 | A" | 3164 | 3030 | 26.64 | |||
30 | A" | 3131 | 2999 | 63.58 | |||
31 | A" | 3106 | 2975 | 30.23 | |||
32 | A" | 3083 | 2952 | 14.22 | |||
33 | A" | 3059 | 2929 | 1.05 | |||
34 | A" | 1544 | 1479 | 9.73 | |||
35 | A" | 1356 | 1299 | 0.56 | |||
36 | A" | 1355 | 1298 | 0.35 | |||
37 | A" | 1315 | 1259 | 0.27 | |||
38 | A" | 1253 | 1200 | 0.02 | |||
39 | A" | 1108 | 1062 | 1.73 | |||
40 | A" | 993 | 951 | 0.01 | |||
41 | A" | 869 | 832 | 2.72 | |||
42 | A" | 786 | 753 | 0.22 | |||
43 | A" | 758 | 726 | 7.57 | |||
44 | A" | 245 | 234 | 0.00 | |||
45 | A" | 156 | 149 | 11.67 | |||
46 | A" | 141 | 135 | 12.24 | |||
47 | A" | 92 | 89 | 7.25 | |||
48 | A" | 65 | 62 | 3.11 |
A | B | C |
---|---|---|
0.46959 | 0.02613 | 0.02534 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -2.473 | 1.662 | 0.000 |
H2 | -3.731 | 1.101 | 0.000 |
C3 | -1.492 | 0.034 | 0.000 |
H4 | -1.776 | -0.531 | 0.892 |
H5 | -1.776 | -0.531 | -0.892 |
C6 | 0.000 | 0.346 | 0.000 |
H7 | 0.247 | 0.953 | -0.881 |
H8 | 0.247 | 0.953 | 0.881 |
C9 | 0.854 | -0.931 | 0.000 |
H10 | 0.602 | -1.541 | 0.881 |
H11 | 0.602 | -1.541 | -0.881 |
C12 | 2.362 | -0.643 | 0.000 |
H13 | 2.613 | -0.031 | 0.879 |
H14 | 2.613 | -0.031 | -0.879 |
C15 | 3.213 | -1.916 | 0.000 |
H16 | 3.006 | -2.529 | 0.885 |
H17 | 3.006 | -2.529 | -0.885 |
H18 | 4.284 | -1.680 | 0.000 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3779 | 1.9002 | 2.4682 | 2.4682 | 2.8011 | 2.9454 | 2.9454 | 4.2182 | 4.5269 | 4.5269 | 5.3560 | 5.4314 | 5.4314 | 6.7182 | 6.9549 | 6.9549 | 7.5378 | H2 | 1.3779 | 2.4798 | 2.6984 | 2.6984 | 3.8067 | 4.0772 | 4.0772 | 5.0155 | 5.1512 | 5.1512 | 6.3378 | 6.5036 | 6.5036 | 7.5715 | 7.7043 | 7.7043 | 8.4836 | C3 | 1.9002 | 2.4798 | 1.0937 | 1.0937 | 1.5246 | 2.1555 | 2.1555 | 2.5376 | 2.7652 | 2.7652 | 3.9136 | 4.1986 | 4.1986 | 5.0940 | 5.2531 | 5.2531 | 6.0252 | H4 | 2.4682 | 2.6984 | 1.0937 | 1.7840 | 2.1725 | 3.0726 | 2.5093 | 2.8062 | 2.5841 | 3.1337 | 4.2348 | 4.4171 | 4.7590 | 5.2545 | 5.1831 | 5.4794 | 6.2320 | H5 | 2.4682 | 2.6984 | 1.0937 | 1.7840 | 2.1725 | 2.5093 | 3.0726 | 2.8062 | 3.1337 | 2.5841 | 4.2348 | 4.7590 | 4.4171 | 5.2545 | 5.4794 | 5.1831 | 6.2320 | C6 | 2.8011 | 3.8067 | 1.5246 | 2.1725 | 2.1725 | 1.0983 | 1.0983 | 1.5364 | 2.1679 | 2.1679 | 2.5607 | 2.7822 | 2.7822 | 3.9296 | 4.2531 | 4.2531 | 4.7387 | H7 | 2.9454 | 4.0772 | 2.1555 | 3.0726 | 2.5093 | 1.0983 | 1.7625 | 2.1670 | 3.0745 | 2.5195 | 2.7923 | 3.1088 | 2.5623 | 4.2199 | 4.7814 | 4.4431 | 4.8996 | H8 | 2.9454 | 4.0772 | 2.1555 | 2.5093 | 3.0726 | 1.0983 | 1.7625 | 2.1670 | 2.5195 | 3.0745 | 2.7923 | 2.5623 | 3.1088 | 4.2199 | 4.4431 | 4.7814 | 4.8996 | C9 | 4.2182 | 5.0155 | 2.5376 | 2.8062 | 2.8062 | 1.5364 | 2.1670 | 2.1670 | 1.1007 | 1.1007 | 1.5352 | 2.1619 | 2.1619 | 2.5564 | 2.8230 | 2.8230 | 3.5102 | H10 | 4.5269 | 5.1512 | 2.7652 | 2.5841 | 3.1337 | 2.1679 | 3.0745 | 2.5195 | 1.1007 | 1.7615 | 2.1633 | 2.5140 | 3.0689 | 2.7811 | 2.5992 | 3.1425 | 3.7878 | H11 | 4.5269 | 5.1512 | 2.7652 | 3.1337 | 2.5841 | 2.1679 | 2.5195 | 3.0745 | 1.1007 | 1.7615 | 2.1633 | 3.0689 | 2.5140 | 2.7811 | 3.1425 | 2.5992 | 3.7878 | C12 | 5.3560 | 6.3378 | 3.9136 | 4.2348 | 4.2348 | 2.5607 | 2.7923 | 2.7923 | 1.5352 | 2.1633 | 2.1633 | 1.0997 | 1.0997 | 1.5315 | 2.1813 | 2.1813 | 2.1838 | H13 | 5.4314 | 6.5036 | 4.1986 | 4.4171 | 4.7590 | 2.7822 | 3.1088 | 2.5623 | 2.1619 | 2.5140 | 3.0689 | 1.0997 | 1.7585 | 2.1645 | 2.5286 | 3.0835 | 2.5068 | H14 | 5.4314 | 6.5036 | 4.1986 | 4.7590 | 4.4171 | 2.7822 | 2.5623 | 3.1088 | 2.1619 | 3.0689 | 2.5140 | 1.0997 | 1.7585 | 2.1645 | 3.0835 | 2.5286 | 2.5068 | C15 | 6.7182 | 7.5715 | 5.0940 | 5.2545 | 5.2545 | 3.9296 | 4.2199 | 4.2199 | 2.5564 | 2.7811 | 2.7811 | 1.5315 | 2.1645 | 2.1645 | 1.0969 | 1.0969 | 1.0958 | H16 | 6.9549 | 7.7043 | 5.2531 | 5.1831 | 5.4794 | 4.2531 | 4.7814 | 4.4431 | 2.8230 | 2.5992 | 3.1425 | 2.1813 | 2.5286 | 3.0835 | 1.0969 | 1.7708 | 1.7709 | H17 | 6.9549 | 7.7043 | 5.2531 | 5.4794 | 5.1831 | 4.2531 | 4.4431 | 4.7814 | 2.8230 | 3.1425 | 2.5992 | 2.1813 | 3.0835 | 2.5286 | 1.0969 | 1.7708 | 1.7709 | H18 | 7.5378 | 8.4836 | 6.0252 | 6.2320 | 6.2320 | 4.7387 | 4.8996 | 4.8996 | 3.5102 | 3.7878 | 3.7878 | 2.1838 | 2.5068 | 2.5068 | 1.0958 | 1.7709 | 1.7709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H4 | 108.011 | S1 | C3 | H5 | 108.011 | |
S1 | C3 | C6 | 109.261 | H2 | S1 | C3 | 97.018 | |
C3 | C6 | H7 | 109.458 | C3 | C6 | H8 | 109.458 | |
C3 | C6 | C9 | 111.989 | H4 | C3 | H5 | 109.300 | |
H4 | C3 | C6 | 111.079 | H5 | C3 | C6 | 111.079 | |
C6 | C9 | H10 | 109.477 | C6 | C9 | H11 | 109.477 | |
C6 | C9 | C12 | 112.953 | H7 | C6 | H8 | 106.713 | |
H7 | C6 | C9 | 109.540 | H8 | C6 | C9 | 109.540 | |
C9 | C12 | H13 | 109.151 | C9 | C12 | H14 | 109.151 | |
C9 | C12 | C15 | 112.944 | H10 | C9 | H11 | 106.301 | |
H10 | C9 | C12 | 109.207 | H11 | C9 | C12 | 109.207 | |
C12 | C15 | H16 | 111.094 | C12 | C15 | H17 | 111.094 | |
C12 | C15 | H18 | 111.357 | H13 | C12 | H14 | 106.169 | |
H13 | C12 | C15 | 109.600 | H14 | C12 | C15 | 109.600 | |
H16 | C15 | H17 | 107.654 | H16 | C15 | H18 | 107.735 | |
H17 | C15 | H18 | 107.735 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.006 | |||
2 | H | 0.055 | |||
3 | C | -0.540 | |||
4 | H | 0.198 | |||
5 | H | 0.198 | |||
6 | C | -0.294 | |||
7 | H | 0.176 | |||
8 | H | 0.176 | |||
9 | C | -0.290 | |||
10 | H | 0.152 | |||
11 | H | 0.152 | |||
12 | C | -0.299 | |||
13 | H | 0.156 | |||
14 | H | 0.156 | |||
15 | C | -0.478 | |||
16 | H | 0.157 | |||
17 | H | 0.157 | |||
18 | H | 0.160 |
x | y | z | Total | |
---|---|---|---|---|
0.366 | -2.156 | 0.000 | 2.187 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 418.775 |
---|---|
(<r2>)1/2 | 20.464 |