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 | -516.427794 |
Energy at 298.15K | -516.436295 |
HF Energy | -515.828499 |
Nuclear repulsion energy | 163.234550 |
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' | 3166 | 3008 | 26.69 | |||
2 | A' | 3096 | 2942 | 37.08 | |||
3 | A' | 3081 | 2928 | 6.68 | |||
4 | A' | 3073 | 2920 | 20.82 | |||
5 | A' | 2799 | 2659 | 6.41 | |||
6 | A' | 1529 | 1452 | 4.93 | |||
7 | A' | 1513 | 1437 | 0.18 | |||
8 | A' | 1507 | 1432 | 3.39 | |||
9 | A' | 1431 | 1360 | 1.91 | |||
10 | A' | 1402 | 1332 | 8.87 | |||
11 | A' | 1308 | 1243 | 32.10 | |||
12 | A' | 1159 | 1101 | 4.81 | |||
13 | A' | 1086 | 1032 | 0.05 | |||
14 | A' | 960 | 912 | 1.07 | |||
15 | A' | 887 | 843 | 3.46 | |||
16 | A' | 775 | 736 | 0.96 | |||
17 | A' | 362 | 344 | 0.31 | |||
18 | A' | 229 | 218 | 1.81 | |||
19 | A" | 3167 | 3009 | 51.33 | |||
20 | A" | 3156 | 2999 | 0.61 | |||
21 | A" | 3128 | 2972 | 1.02 | |||
22 | A" | 1517 | 1442 | 8.38 | |||
23 | A" | 1344 | 1277 | 0.00 | |||
24 | A" | 1272 | 1208 | 1.38 | |||
25 | A" | 1102 | 1047 | 5.37 | |||
26 | A" | 892 | 847 | 0.29 | |||
27 | A" | 775 | 736 | 3.15 | |||
28 | A" | 250 | 238 | 0.09 | |||
29 | A" | 159 | 151 | 15.08 | |||
30 | A" | 102 | 97 | 7.79 |
A | B | C |
---|---|---|
0.80231 | 0.07990 | 0.07576 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.047 | -1.088 | 0.000 |
H2 | 2.633 | 0.387 | 0.886 |
H3 | 2.633 | 0.387 | -0.886 |
C4 | 2.395 | -0.210 | 0.000 |
H5 | 0.709 | -1.236 | 0.881 |
H6 | 0.709 | -1.236 | -0.881 |
C7 | 0.923 | -0.621 | 0.000 |
H8 | 0.193 | 1.200 | 0.890 |
H9 | 0.193 | 1.200 | -0.890 |
C10 | 0.000 | 0.595 | 0.000 |
H11 | -2.284 | 1.251 | 0.000 |
S12 | -1.734 | 0.034 | 0.000 |
H1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | S12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7697 | 1.7697 | 1.0935 | 2.5030 | 2.5030 | 2.1753 | 3.7650 | 3.7650 | 3.4809 | 5.8221 | 4.9107 | H2 | 1.7697 | 1.7710 | 1.0944 | 2.5174 | 3.0754 | 2.1738 | 2.5722 | 3.1253 | 2.7858 | 5.0708 | 4.4695 | H3 | 1.7697 | 1.7710 | 1.0944 | 3.0754 | 2.5174 | 2.1738 | 3.1253 | 2.5722 | 2.7858 | 5.0708 | 4.4695 | C4 | 1.0935 | 1.0944 | 1.0944 | 2.1613 | 2.1613 | 1.5286 | 2.7625 | 2.7625 | 2.5267 | 4.9024 | 4.1359 | H5 | 2.5030 | 2.5174 | 3.0754 | 2.1613 | 1.7619 | 1.0957 | 2.4906 | 3.0558 | 2.1518 | 3.9903 | 2.8906 | H6 | 2.5030 | 3.0754 | 2.5174 | 2.1613 | 1.7619 | 1.0957 | 3.0558 | 2.4906 | 2.1518 | 3.9903 | 2.8906 | C7 | 2.1753 | 2.1738 | 2.1738 | 1.5286 | 1.0957 | 1.0957 | 2.1541 | 2.1541 | 1.5259 | 3.7133 | 2.7358 | H8 | 3.7650 | 2.5722 | 3.1253 | 2.7625 | 2.4906 | 3.0558 | 2.1541 | 1.7792 | 1.0934 | 2.6327 | 2.4212 | H9 | 3.7650 | 3.1253 | 2.5722 | 2.7625 | 3.0558 | 2.4906 | 2.1541 | 1.7792 | 1.0934 | 2.6327 | 2.4212 | C10 | 3.4809 | 2.7858 | 2.7858 | 2.5267 | 2.1518 | 2.1518 | 1.5259 | 1.0934 | 1.0934 | 2.3769 | 1.8219 | H11 | 5.8221 | 5.0708 | 5.0708 | 4.9024 | 3.9903 | 3.9903 | 3.7133 | 2.6327 | 2.6327 | 2.3769 | 1.3356 | S12 | 4.9107 | 4.4695 | 4.4695 | 4.1359 | 2.8906 | 2.8906 | 2.7358 | 2.4212 | 2.4212 | 1.8219 | 1.3356 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H2 | 107.972 | H1 | C4 | H3 | 107.972 | |
H1 | C4 | C7 | 111.032 | H2 | C4 | H3 | 108.020 | |
H2 | C4 | C7 | 110.859 | H3 | C4 | C7 | 110.859 | |
C4 | C7 | H5 | 109.796 | C4 | C7 | H6 | 109.796 | |
C4 | C7 | C10 | 111.631 | H5 | C7 | H6 | 107.029 | |
H5 | C7 | C10 | 109.237 | H6 | C7 | C10 | 109.237 | |
C7 | C10 | H8 | 109.549 | C7 | C10 | H9 | 109.549 | |
C7 | C10 | S12 | 109.289 | H8 | C10 | H9 | 108.908 | |
H8 | C10 | S12 | 109.766 | H9 | C10 | S12 | 109.766 | |
C10 | S12 | H11 | 96.446 |