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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 | -194.678814 |
| Energy at 298.15K | -194.687830 |
| HF Energy | -193.990275 |
| Nuclear repulsion energy | 170.706353 |
| 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' | 3252 | 3097 | 18.19 | |||
| 2 | A' | 3168 | 3017 | 33.95 | |||
| 3 | A' | 3136 | 2987 | 28.09 | |||
| 4 | A' | 3098 | 2950 | 21.79 | |||
| 5 | A' | 3062 | 2917 | 25.99 | |||
| 6 | A' | 1664 | 1585 | 1.24 | |||
| 7 | A' | 1497 | 1426 | 1.12 | |||
| 8 | A' | 1470 | 1400 | 2.29 | |||
| 9 | A' | 1331 | 1267 | 0.36 | |||
| 10 | A' | 1236 | 1177 | 1.25 | |||
| 11 | A' | 1118 | 1065 | 0.21 | |||
| 12 | A' | 1070 | 1019 | 5.60 | |||
| 13 | A' | 996 | 948 | 1.00 | |||
| 14 | A' | 936 | 891 | 0.49 | |||
| 15 | A' | 845 | 804 | 0.26 | |||
| 16 | A' | 714 | 680 | 31.46 | |||
| 17 | A' | 585 | 557 | 7.57 | |||
| 18 | A' | 195 | 186 | 0.13 | |||
| 19 | A" | 3226 | 3073 | 4.63 | |||
| 20 | A" | 3135 | 2986 | 21.22 | |||
| 21 | A" | 3065 | 2920 | 46.38 | |||
| 22 | A" | 1478 | 1408 | 1.22 | |||
| 23 | A" | 1382 | 1316 | 1.27 | |||
| 24 | A" | 1333 | 1270 | 1.09 | |||
| 25 | A" | 1295 | 1233 | 0.80 | |||
| 26 | A" | 1223 | 1165 | 0.00 | |||
| 27 | A" | 1143 | 1089 | 1.88 | |||
| 28 | A" | 1054 | 1004 | 1.54 | |||
| 29 | A" | 949 | 904 | 0.03 | |||
| 30 | A" | 937 | 893 | 7.40 | |||
| 31 | A" | 898 | 855 | 0.96 | |||
| 32 | A" | 772 | 735 | 0.15 | |||
| 33 | A" | 390 | 372 | 0.10 |
| A | B | C |
|---|---|---|
| 0.24264 | 0.23979 | 0.13204 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.348 | -1.175 | 0.000 |
| C2 | -0.089 | -0.341 | 1.227 |
| C3 | -0.089 | -0.341 | -1.227 |
| C4 | -0.089 | 1.071 | 0.676 |
| C5 | -0.089 | 1.071 | -0.676 |
| H6 | 1.450 | -1.251 | 0.000 |
| H7 | -0.061 | -2.198 | 0.000 |
| H8 | -1.108 | -0.618 | 1.563 |
| H9 | -1.108 | -0.618 | -1.563 |
| H10 | -0.141 | 1.968 | 1.302 |
| H11 | -0.141 | 1.968 | -1.302 |
| H12 | 0.581 | -0.474 | -2.093 |
| H13 | 0.581 | -0.474 | 2.093 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5465 | 1.5465 | 2.3859 | 2.3859 | 1.1043 | 1.1021 | 2.2078 | 2.2078 | 3.4368 | 3.4368 | 2.2198 | 2.2198 | C2 | 1.5465 | 2.4535 | 1.5157 | 2.3694 | 2.1684 | 2.2256 | 1.1082 | 2.9826 | 2.3110 | 3.4246 | 3.3895 | 1.1035 | C3 | 1.5465 | 2.4535 | 2.3694 | 1.5157 | 2.1684 | 2.2256 | 2.9826 | 1.1082 | 3.4246 | 2.3110 | 1.1035 | 3.3895 | C4 | 2.3859 | 1.5157 | 2.3694 | 1.3519 | 2.8663 | 3.3382 | 2.1628 | 2.9837 | 1.0950 | 2.1722 | 3.2409 | 2.2009 | C5 | 2.3859 | 2.3694 | 1.5157 | 1.3519 | 2.8663 | 3.3382 | 2.9837 | 2.1628 | 2.1722 | 1.0950 | 2.2009 | 3.2409 | H6 | 1.1043 | 2.1684 | 2.1684 | 2.8663 | 2.8663 | 1.7840 | 3.0640 | 3.0640 | 3.8190 | 3.8190 | 2.3959 | 2.3959 | H7 | 1.1021 | 2.2256 | 2.2256 | 3.3382 | 3.3382 | 1.7840 | 2.4564 | 2.4564 | 4.3653 | 4.3653 | 2.7870 | 2.7870 | H8 | 2.2078 | 1.1082 | 2.9826 | 2.1628 | 2.9837 | 3.0640 | 2.4564 | 3.1253 | 2.7735 | 3.9785 | 4.0299 | 1.7767 | H9 | 2.2078 | 2.9826 | 1.1082 | 2.9837 | 2.1628 | 3.0640 | 2.4564 | 3.1253 | 3.9785 | 2.7735 | 1.7767 | 4.0299 | H10 | 3.4368 | 2.3110 | 3.4246 | 1.0950 | 2.1722 | 3.8190 | 4.3653 | 2.7735 | 3.9785 | 2.6034 | 4.2436 | 2.6663 | H11 | 3.4368 | 3.4246 | 2.3110 | 2.1722 | 1.0950 | 3.8190 | 4.3653 | 3.9785 | 2.7735 | 2.6034 | 2.6663 | 4.2436 | H12 | 2.2198 | 3.3895 | 1.1035 | 3.2409 | 2.2009 | 2.3959 | 2.7870 | 4.0299 | 1.7767 | 4.2436 | 2.6663 | 4.1864 | H13 | 2.2198 | 1.1035 | 3.3895 | 2.2009 | 3.2409 | 2.3959 | 2.7870 | 1.7767 | 4.0299 | 2.6663 | 4.2436 | 4.1864 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.358 | C1 | C2 | H8 | 111.471 | |
| C1 | C2 | H13 | 112.712 | C1 | C3 | C5 | 102.358 | |
| C1 | C3 | H9 | 111.471 | C1 | C3 | H12 | 112.712 | |
| C2 | C1 | C3 | 104.975 | C2 | C1 | H6 | 108.622 | |
| C2 | C1 | H7 | 113.276 | C2 | C4 | C5 | 111.309 | |
| C2 | C4 | H10 | 123.751 | C3 | C1 | H6 | 108.622 | |
| C3 | C1 | H7 | 113.276 | C3 | C5 | C4 | 111.309 | |
| C3 | C5 | H11 | 123.751 | C4 | C2 | H8 | 110.058 | |
| C4 | C2 | H13 | 113.403 | C4 | C5 | H11 | 124.854 | |
| C5 | C3 | H9 | 110.058 | C5 | C3 | H12 | 113.403 | |
| C5 | C4 | H10 | 124.854 | H6 | C1 | H7 | 107.910 | |
| H8 | C2 | H13 | 106.899 | H9 | C3 | H12 | 106.899 |
Electronic state