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 | -595.492520 |
Energy at 298.15K | -595.505148 |
Nuclear repulsion energy | 285.157718 |
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' | 3053 | 3018 | 35.59 | |||
2 | A' | 2991 | 2957 | 39.13 | |||
3 | A' | 2972 | 2938 | 45.24 | |||
4 | A' | 2968 | 2934 | 37.89 | |||
5 | A' | 2961 | 2927 | 17.12 | |||
6 | A' | 2946 | 2913 | 9.90 | |||
7 | A' | 2630 | 2600 | 15.65 | |||
8 | A' | 1465 | 1448 | 9.79 | |||
9 | A' | 1456 | 1440 | 0.73 | |||
10 | A' | 1445 | 1428 | 1.81 | |||
11 | A' | 1443 | 1426 | 1.06 | |||
12 | A' | 1437 | 1421 | 0.51 | |||
13 | A' | 1372 | 1356 | 4.68 | |||
14 | A' | 1355 | 1340 | 0.01 | |||
15 | A' | 1328 | 1313 | 12.02 | |||
16 | A' | 1264 | 1250 | 11.69 | |||
17 | A' | 1205 | 1191 | 17.94 | |||
18 | A' | 1107 | 1094 | 3.87 | |||
19 | A' | 1054 | 1042 | 0.27 | |||
20 | A' | 1042 | 1030 | 1.70 | |||
21 | A' | 1008 | 997 | 0.47 | |||
22 | A' | 888 | 878 | 0.78 | |||
23 | A' | 838 | 829 | 1.55 | |||
24 | A' | 721 | 713 | 3.84 | |||
25 | A' | 427 | 422 | 1.59 | |||
26 | A' | 339 | 335 | 0.34 | |||
27 | A' | 241 | 238 | 1.29 | |||
28 | A' | 114 | 113 | 1.20 | |||
29 | A" | 3049 | 3015 | 31.37 | |||
30 | A" | 3046 | 3011 | 41.72 | |||
31 | A" | 3014 | 2980 | 35.51 | |||
32 | A" | 3000 | 2966 | 6.16 | |||
33 | A" | 2978 | 2944 | 1.68 | |||
34 | A" | 1458 | 1441 | 9.93 | |||
35 | A" | 1290 | 1275 | 0.19 | |||
36 | A" | 1289 | 1274 | 0.95 | |||
37 | A" | 1244 | 1230 | 0.30 | |||
38 | A" | 1180 | 1167 | 0.32 | |||
39 | A" | 1049 | 1037 | 2.66 | |||
40 | A" | 938 | 927 | 0.07 | |||
41 | A" | 821 | 811 | 1.99 | |||
42 | A" | 743 | 735 | 0.20 | |||
43 | A" | 719 | 711 | 4.43 | |||
44 | A" | 248 | 245 | 0.00 | |||
45 | A" | 159 | 158 | 9.05 | |||
46 | A" | 143 | 142 | 6.45 | |||
47 | A" | 95 | 94 | 4.13 | |||
48 | A" | 66 | 65 | 2.45 |
A | B | C |
---|---|---|
0.47159 | 0.02631 | 0.02552 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -2.424 | 1.691 | 0.000 |
H2 | -3.675 | 1.161 | 0.000 |
C3 | -1.507 | 0.086 | 0.000 |
H4 | -1.791 | -0.493 | 0.895 |
H5 | -1.791 | -0.493 | -0.895 |
C6 | 0.000 | 0.357 | 0.000 |
H7 | 0.262 | 0.965 | -0.887 |
H8 | 0.262 | 0.965 | 0.887 |
C9 | 0.829 | -0.936 | 0.000 |
H10 | 0.561 | -1.546 | 0.885 |
H11 | 0.561 | -1.546 | -0.885 |
C12 | 2.345 | -0.687 | 0.000 |
H13 | 2.613 | -0.077 | 0.884 |
H14 | 2.613 | -0.077 | -0.884 |
C15 | 3.170 | -1.980 | 0.000 |
H16 | 2.949 | -2.595 | 0.890 |
H17 | 2.949 | -2.595 | -0.890 |
H18 | 4.252 | -1.770 | 0.000 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3579 | 1.8494 | 2.4441 | 2.4441 | 2.7672 | 2.9207 | 2.9207 | 4.1824 | 4.4922 | 4.4922 | 5.3299 | 5.4111 | 5.4111 | 6.6918 | 6.9309 | 6.9309 | 7.5207 | H2 | 1.3579 | 2.4197 | 2.6619 | 2.6619 | 3.7616 | 4.0401 | 4.0401 | 4.9687 | 5.1046 | 5.1046 | 6.2974 | 6.4687 | 6.4687 | 7.5313 | 7.6665 | 7.6665 | 8.4517 | C3 | 1.8494 | 2.4197 | 1.1030 | 1.1030 | 1.5316 | 2.1658 | 2.1658 | 2.5504 | 2.7794 | 2.7794 | 3.9293 | 4.2167 | 4.2167 | 5.1132 | 5.2759 | 5.2759 | 6.0512 | H4 | 2.4441 | 2.6619 | 1.1030 | 1.7905 | 2.1755 | 3.0849 | 2.5183 | 2.8046 | 2.5774 | 3.1327 | 4.2367 | 4.4233 | 4.7677 | 5.2562 | 5.1853 | 5.4841 | 6.2416 | H5 | 2.4441 | 2.6619 | 1.1030 | 1.7905 | 2.1755 | 2.5183 | 3.0849 | 2.8046 | 3.1327 | 2.5774 | 4.2367 | 4.7677 | 4.4233 | 5.2562 | 5.4841 | 5.1853 | 6.2416 | C6 | 2.7672 | 3.7616 | 1.5316 | 2.1755 | 2.1755 | 1.1064 | 1.1064 | 1.5369 | 2.1731 | 2.1731 | 2.5674 | 2.7921 | 2.7921 | 3.9389 | 4.2668 | 4.2668 | 4.7549 | H7 | 2.9207 | 4.0401 | 2.1658 | 3.0849 | 2.5183 | 1.1064 | 1.7730 | 2.1736 | 3.0881 | 2.5292 | 2.8029 | 3.1218 | 2.5712 | 4.2331 | 4.8012 | 4.4603 | 4.9184 | H8 | 2.9207 | 4.0401 | 2.1658 | 2.5183 | 3.0849 | 1.1064 | 1.7730 | 2.1736 | 2.5292 | 3.0881 | 2.8029 | 2.5712 | 3.1218 | 4.2331 | 4.4603 | 4.8012 | 4.9184 | C9 | 4.1824 | 4.9687 | 2.5504 | 2.8046 | 2.8046 | 1.5369 | 2.1736 | 2.1736 | 1.1080 | 1.1080 | 1.5363 | 2.1678 | 2.1678 | 2.5629 | 2.8347 | 2.8347 | 3.5231 | H10 | 4.4922 | 5.1046 | 2.7794 | 2.5774 | 3.1327 | 2.1731 | 3.0881 | 2.5292 | 1.1080 | 1.7708 | 2.1691 | 2.5231 | 3.0817 | 2.7889 | 2.6079 | 3.1551 | 3.8025 | H11 | 4.4922 | 5.1046 | 2.7794 | 3.1327 | 2.5774 | 2.1731 | 2.5292 | 3.0881 | 1.1080 | 1.7708 | 2.1691 | 3.0817 | 2.5231 | 2.7889 | 3.1551 | 2.6079 | 3.8025 | C12 | 5.3299 | 6.2974 | 3.9293 | 4.2367 | 4.2367 | 2.5674 | 2.8029 | 2.8029 | 1.5363 | 2.1691 | 2.1691 | 1.1067 | 1.1067 | 1.5340 | 2.1902 | 2.1902 | 2.1931 | H13 | 5.4111 | 6.4687 | 4.2167 | 4.4233 | 4.7677 | 2.7921 | 3.1218 | 2.5712 | 2.1678 | 2.5231 | 3.0817 | 1.1067 | 1.7679 | 2.1714 | 2.5402 | 3.0985 | 2.5173 | H14 | 5.4111 | 6.4687 | 4.2167 | 4.7677 | 4.4233 | 2.7921 | 2.5712 | 3.1218 | 2.1678 | 3.0817 | 2.5231 | 1.1067 | 1.7679 | 2.1714 | 3.0985 | 2.5402 | 2.5173 | C15 | 6.6918 | 7.5313 | 5.1132 | 5.2562 | 5.2562 | 3.9389 | 4.2331 | 4.2331 | 2.5629 | 2.7889 | 2.7889 | 1.5340 | 2.1714 | 2.1714 | 1.1041 | 1.1041 | 1.1028 | H16 | 6.9309 | 7.6665 | 5.2759 | 5.1853 | 5.4841 | 4.2668 | 4.8012 | 4.4603 | 2.8347 | 2.6079 | 3.1551 | 2.1902 | 2.5402 | 3.0985 | 1.1041 | 1.7808 | 1.7811 | H17 | 6.9309 | 7.6665 | 5.2759 | 5.4841 | 5.1853 | 4.2668 | 4.4603 | 4.8012 | 2.8347 | 3.1551 | 2.6079 | 2.1902 | 3.0985 | 2.5402 | 1.1041 | 1.7808 | 1.7811 | H18 | 7.5207 | 8.4517 | 6.0512 | 6.2416 | 6.2416 | 4.7549 | 4.9184 | 4.9184 | 3.5231 | 3.8025 | 3.8025 | 2.1931 | 2.5173 | 2.5173 | 1.1028 | 1.7811 | 1.7811 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H4 | 109.128 | S1 | C3 | H5 | 109.128 | |
S1 | C3 | C6 | 109.503 | H2 | S1 | C3 | 96.759 | |
C3 | C6 | H7 | 109.310 | C3 | C6 | H8 | 109.310 | |
C3 | C6 | C9 | 112.434 | H4 | C3 | H5 | 108.522 | |
H4 | C3 | C6 | 110.266 | H5 | C3 | C6 | 110.266 | |
C6 | C9 | H10 | 109.429 | C6 | C9 | H11 | 109.429 | |
C6 | C9 | C12 | 113.319 | H7 | C6 | H8 | 106.502 | |
H7 | C6 | C9 | 109.554 | H8 | C6 | C9 | 109.554 | |
C9 | C12 | H13 | 109.128 | C9 | C12 | H14 | 109.128 | |
C9 | C12 | C15 | 113.176 | H10 | C9 | H11 | 106.091 | |
H10 | C9 | C12 | 109.159 | H11 | C9 | C12 | 109.159 | |
C12 | C15 | H16 | 111.198 | C12 | C15 | H17 | 111.198 | |
C12 | C15 | H18 | 111.513 | H13 | C12 | H14 | 106.016 | |
H13 | C12 | C15 | 109.570 | H14 | C12 | C15 | 109.570 | |
H16 | C15 | H17 | 107.490 | H16 | C15 | H18 | 107.622 | |
H17 | C15 | H18 | 107.622 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.100 | |||
2 | H | 0.075 | |||
3 | C | -0.580 | |||
4 | H | 0.203 | |||
5 | H | 0.203 | |||
6 | C | -0.173 | |||
7 | H | 0.181 | |||
8 | H | 0.181 | |||
9 | C | -0.311 | |||
10 | H | 0.164 | |||
11 | H | 0.164 | |||
12 | C | -0.133 | |||
13 | H | 0.167 | |||
14 | H | 0.167 | |||
15 | C | -0.712 | |||
16 | H | 0.169 | |||
17 | H | 0.169 | |||
18 | H | 0.169 |
x | y | z | Total | |
---|---|---|---|---|
0.352 | -1.797 | 0.000 | 1.831 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.393 | -2.170 | 0.000 |
y | -2.170 | 12.477 | 0.000 |
z | 0.000 | 0.000 | 10.430 |
<r2> | 416.928 |
---|---|
(<r2>)1/2 | 20.419 |