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 | -194.804386 |
Energy at 298.15K | -194.812596 |
HF Energy | -193.986717 |
Nuclear repulsion energy | 163.029278 |
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' | 3291 | 3121 | 14.08 | |||
2 | A' | 3286 | 3118 | 11.56 | |||
3 | A' | 3204 | 3040 | 7.49 | |||
4 | A' | 3189 | 3025 | 1.26 | |||
5 | A' | 3187 | 3023 | 9.54 | |||
6 | A' | 3170 | 3007 | 8.87 | |||
7 | A' | 1700 | 1612 | 19.32 | |||
8 | A' | 1529 | 1451 | 1.49 | |||
9 | A' | 1478 | 1402 | 0.28 | |||
10 | A' | 1369 | 1299 | 0.57 | |||
11 | A' | 1314 | 1246 | 3.44 | |||
12 | A' | 1250 | 1186 | 2.23 | |||
13 | A' | 1242 | 1178 | 3.07 | |||
14 | A' | 1080 | 1024 | 4.78 | |||
15 | A' | 1013 | 961 | 4.48 | |||
16 | A' | 989 | 938 | 34.87 | |||
17 | A' | 843 | 799 | 1.16 | |||
18 | A' | 787 | 747 | 0.30 | |||
19 | A' | 447 | 424 | 1.03 | |||
20 | A' | 268 | 254 | 1.08 | |||
21 | A" | 3277 | 3109 | 0.07 | |||
22 | A" | 3182 | 3019 | 13.59 | |||
23 | A" | 1487 | 1410 | 2.13 | |||
24 | A" | 1218 | 1155 | 0.79 | |||
25 | A" | 1145 | 1086 | 3.03 | |||
26 | A" | 1087 | 1031 | 5.31 | |||
27 | A" | 1018 | 966 | 12.95 | |||
28 | A" | 938 | 890 | 8.55 | |||
29 | A" | 887 | 841 | 41.76 | |||
30 | A" | 852 | 808 | 5.62 | |||
31 | A" | 678 | 644 | 5.68 | |||
32 | A" | 318 | 301 | 1.25 | |||
33 | A" | 123 | 117 | 0.08 |
A | B | C |
---|---|---|
0.50503 | 0.10208 | 0.09820 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.394 | 0.287 | 0.000 |
C2 | 0.257 | -1.035 | 0.000 |
C3 | -0.398 | -2.204 | 0.000 |
C4 | 0.257 | 1.430 | 0.751 |
C5 | 0.257 | 1.430 | -0.751 |
H6 | -1.480 | 0.272 | 0.000 |
H7 | 1.348 | -1.031 | 0.000 |
H8 | 0.135 | -3.148 | 0.000 |
H9 | -1.483 | -2.239 | 0.000 |
H10 | -0.394 | 2.129 | 1.263 |
H11 | 1.192 | 1.217 | 1.257 |
H12 | -0.394 | 2.129 | -1.263 |
H13 | 1.192 | 1.217 | -1.257 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4737 | 2.4915 | 1.5149 | 1.5149 | 1.0864 | 2.1842 | 3.4762 | 2.7514 | 2.2334 | 2.2272 | 2.2334 | 2.2272 | C2 | 1.4737 | 1.3405 | 2.5771 | 2.5771 | 2.1740 | 1.0906 | 2.1172 | 2.1166 | 3.4683 | 2.7431 | 3.4683 | 2.7431 | C3 | 2.4915 | 1.3405 | 3.7688 | 3.7688 | 2.7024 | 2.1035 | 1.0841 | 1.0859 | 4.5136 | 3.9765 | 4.5136 | 3.9765 | C4 | 1.5149 | 2.5771 | 3.7688 | 1.5023 | 2.2192 | 2.7947 | 4.6416 | 4.1304 | 1.0836 | 1.0843 | 2.2294 | 2.2257 | C5 | 1.5149 | 2.5771 | 3.7688 | 1.5023 | 2.2192 | 2.7947 | 4.6416 | 4.1304 | 2.2294 | 2.2257 | 1.0836 | 1.0843 | H6 | 1.0864 | 2.1740 | 2.7024 | 2.2192 | 2.2192 | 3.1136 | 3.7824 | 2.5112 | 2.4951 | 3.1007 | 2.4951 | 3.1007 | H7 | 2.1842 | 1.0906 | 2.1035 | 2.7947 | 2.7947 | 3.1136 | 2.4406 | 3.0782 | 3.8226 | 2.5801 | 3.8226 | 2.5801 | H8 | 3.4762 | 2.1172 | 1.0841 | 4.6416 | 4.6416 | 3.7824 | 2.4406 | 1.8558 | 5.4522 | 4.6642 | 5.4522 | 4.6642 | H9 | 2.7514 | 2.1166 | 1.0859 | 4.1304 | 4.1304 | 2.5112 | 3.0782 | 1.8558 | 4.6760 | 4.5478 | 4.6760 | 4.5478 | H10 | 2.2334 | 3.4683 | 4.5136 | 1.0836 | 2.2294 | 2.4951 | 3.8226 | 5.4522 | 4.6760 | 1.8293 | 2.5269 | 3.1147 | H11 | 2.2272 | 2.7431 | 3.9765 | 1.0843 | 2.2257 | 3.1007 | 2.5801 | 4.6642 | 4.5478 | 1.8293 | 3.1147 | 2.5149 | H12 | 2.2334 | 3.4683 | 4.5136 | 2.2294 | 1.0836 | 2.4951 | 3.8226 | 5.4522 | 4.6760 | 2.5269 | 3.1147 | 1.8293 | H13 | 2.2272 | 2.7431 | 3.9765 | 2.2257 | 1.0843 | 3.1007 | 2.5801 | 4.6642 | 4.5478 | 3.1147 | 2.5149 | 1.8293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.519 | C1 | C2 | H7 | 116.008 | |
C1 | C4 | C5 | 60.275 | C1 | C4 | H10 | 117.559 | |
C1 | C4 | H11 | 116.969 | C1 | C5 | C4 | 60.275 | |
C1 | C5 | H12 | 117.559 | C1 | C5 | H13 | 116.969 | |
C2 | C1 | C4 | 119.141 | C2 | C1 | C5 | 119.141 | |
C2 | C1 | H6 | 115.413 | C2 | C3 | H8 | 121.314 | |
C2 | C3 | H9 | 121.108 | C3 | C2 | H7 | 119.473 | |
C4 | C1 | H6 | 116.135 | C4 | C5 | H12 | 118.215 | |
C4 | C5 | H13 | 117.838 | C5 | C1 | H6 | 116.135 | |
C5 | C4 | H10 | 118.215 | C5 | C4 | H11 | 117.838 | |
H8 | C3 | H9 | 117.577 | H10 | C4 | H11 | 115.089 | |
H12 | C5 | H13 | 115.089 |