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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -193.348062 |
| Energy at 298.15K | -193.357023 |
| HF Energy | -192.899793 |
| Nuclear repulsion energy | 169.373555 |
| 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' | 3245 | 3087 | 18.57 | |||
| 2 | A' | 3173 | 3018 | 34.63 | |||
| 3 | A' | 3135 | 2982 | 25.52 | |||
| 4 | A' | 3114 | 2962 | 17.13 | |||
| 5 | A' | 3086 | 2935 | 11.42 | |||
| 6 | A' | 1650 | 1570 | 0.21 | |||
| 7 | A' | 1595 | 1517 | 1.42 | |||
| 8 | A' | 1575 | 1498 | 1.15 | |||
| 9 | A' | 1355 | 1289 | 2.07 | |||
| 10 | A' | 1291 | 1228 | 1.56 | |||
| 11 | A' | 1185 | 1128 | 0.07 | |||
| 12 | A' | 1108 | 1054 | 4.80 | |||
| 13 | A' | 960 | 913 | 1.32 | |||
| 14 | A' | 889 | 846 | 0.50 | |||
| 15 | A' | 838 | 797 | 0.16 | |||
| 16 | A' | 732 | 697 | 34.92 | |||
| 17 | A' | 633 | 602 | 17.32 | |||
| 18 | A' | 132 | 126 | 0.11 | |||
| 19 | A" | 3215 | 3058 | 5.15 | |||
| 20 | A" | 3135 | 2982 | 9.56 | |||
| 21 | A" | 3086 | 2936 | 40.96 | |||
| 22 | A" | 1586 | 1509 | 1.23 | |||
| 23 | A" | 1414 | 1346 | 1.35 | |||
| 24 | A" | 1382 | 1315 | 0.24 | |||
| 25 | A" | 1363 | 1296 | 4.03 | |||
| 26 | A" | 1256 | 1195 | 0.04 | |||
| 27 | A" | 1218 | 1158 | 0.92 | |||
| 28 | A" | 1035 | 985 | 0.29 | |||
| 29 | A" | 973 | 926 | 0.01 | |||
| 30 | A" | 934 | 889 | 1.05 | |||
| 31 | A" | 888 | 845 | 4.83 | |||
| 32 | A" | 795 | 756 | 0.32 | |||
| 33 | A" | 391 | 372 | 0.04 |
| A | B | C |
|---|---|---|
| 0.23787 | 0.23570 | 0.12830 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.267 | -1.222 | 0.000 |
| C2 | -0.070 | -0.332 | 1.254 |
| C3 | -0.070 | -0.332 | -1.254 |
| C4 | -0.070 | 1.088 | 0.673 |
| C5 | -0.070 | 1.088 | -0.673 |
| H6 | 1.338 | -1.447 | 0.000 |
| H7 | -0.290 | -2.163 | 0.000 |
| H8 | -1.058 | -0.580 | 1.662 |
| H9 | -1.058 | -0.580 | -1.662 |
| H10 | -0.104 | 1.973 | 1.299 |
| H11 | -0.104 | 1.973 | -1.299 |
| H12 | 0.671 | -0.458 | -2.050 |
| H13 | 0.671 | -0.458 | 2.050 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5743 | 1.5743 | 2.4297 | 2.4297 | 1.0944 | 1.0934 | 2.2202 | 2.2202 | 3.4691 | 3.4691 | 2.2251 | 2.2251 | C2 | 1.5743 | 2.5075 | 1.5340 | 2.3930 | 2.1904 | 2.2301 | 1.0977 | 3.0882 | 2.3052 | 3.4395 | 3.3884 | 1.0952 | C3 | 1.5743 | 2.5075 | 2.3930 | 1.5340 | 2.1904 | 2.2301 | 3.0882 | 1.0977 | 3.4395 | 2.3052 | 1.0952 | 3.3884 | C4 | 2.4297 | 1.5340 | 2.3930 | 1.3454 | 2.9766 | 3.3269 | 2.1765 | 3.0344 | 1.0848 | 2.1617 | 3.2177 | 2.1992 | C5 | 2.4297 | 2.3930 | 1.5340 | 1.3454 | 2.9766 | 3.3269 | 3.0344 | 2.1765 | 2.1617 | 1.0848 | 2.1992 | 3.2177 | H6 | 1.0944 | 2.1904 | 2.1904 | 2.9766 | 2.9766 | 1.7793 | 3.0421 | 3.0421 | 3.9322 | 3.9322 | 2.3721 | 2.3721 | H7 | 1.0934 | 2.2301 | 2.2301 | 3.3269 | 3.3269 | 1.7793 | 2.4196 | 2.4196 | 4.3389 | 4.3389 | 2.8346 | 2.8346 | H8 | 2.2202 | 1.0977 | 3.0882 | 2.1765 | 3.0344 | 3.0421 | 2.4196 | 3.3230 | 2.7492 | 4.0242 | 4.0967 | 1.7767 | H9 | 2.2202 | 3.0882 | 1.0977 | 3.0344 | 2.1765 | 3.0421 | 2.4196 | 3.3230 | 4.0242 | 2.7492 | 1.7767 | 4.0967 | H10 | 3.4691 | 2.3052 | 3.4395 | 1.0848 | 2.1617 | 3.9322 | 4.3389 | 2.7492 | 4.0242 | 2.5987 | 4.2107 | 2.6596 | H11 | 3.4691 | 3.4395 | 2.3052 | 2.1617 | 1.0848 | 3.9322 | 4.3389 | 4.0242 | 2.7492 | 2.5987 | 2.6596 | 4.2107 | H12 | 2.2251 | 3.3884 | 1.0952 | 3.2177 | 2.1992 | 2.3721 | 2.8346 | 4.0967 | 1.7767 | 4.2107 | 2.6596 | 4.1006 | H13 | 2.2251 | 1.0952 | 3.3884 | 2.1992 | 3.2177 | 2.3721 | 2.8346 | 1.7767 | 4.0967 | 2.6596 | 4.2107 | 4.1006 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.820 | C1 | C2 | H8 | 111.134 | |
| C1 | C2 | H13 | 111.670 | C1 | C3 | C5 | 102.820 | |
| C1 | C3 | H9 | 111.134 | C1 | C3 | H12 | 111.670 | |
| C2 | C1 | C3 | 105.569 | C2 | C1 | H6 | 108.996 | |
| C2 | C1 | H7 | 112.173 | C2 | C4 | C5 | 112.258 | |
| C2 | C4 | H10 | 122.415 | C3 | C1 | H6 | 108.996 | |
| C3 | C1 | H7 | 112.173 | C3 | C5 | C4 | 112.258 | |
| C3 | C5 | H11 | 122.415 | C4 | C2 | H8 | 110.497 | |
| C4 | C2 | H13 | 112.468 | C4 | C5 | H11 | 125.288 | |
| C5 | C3 | H9 | 110.497 | C5 | C3 | H12 | 112.468 | |
| C5 | C4 | H10 | 125.288 | H6 | C1 | H7 | 108.830 | |
| H8 | C2 | H13 | 108.233 | H9 | C3 | H12 | 108.233 |
Electronic state