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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 | -194.787249 |
| Energy at 298.15K | -194.796274 |
| HF Energy | -193.999297 |
| Nuclear repulsion energy | 171.769534 |
| 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' | 3269 | 3088 | 14.75 | |||
| 2 | A' | 3189 | 3012 | 24.78 | |||
| 3 | A' | 3152 | 2977 | 22.33 | |||
| 4 | A' | 3123 | 2950 | 16.11 | |||
| 5 | A' | 3087 | 2916 | 16.97 | |||
| 6 | A' | 1665 | 1573 | 0.89 | |||
| 7 | A' | 1529 | 1444 | 0.75 | |||
| 8 | A' | 1505 | 1421 | 1.86 | |||
| 9 | A' | 1340 | 1266 | 0.68 | |||
| 10 | A' | 1251 | 1182 | 1.25 | |||
| 11 | A' | 1135 | 1072 | 0.14 | |||
| 12 | A' | 1082 | 1022 | 5.16 | |||
| 13 | A' | 997 | 942 | 0.99 | |||
| 14 | A' | 937 | 885 | 0.43 | |||
| 15 | A' | 847 | 800 | 0.36 | |||
| 16 | A' | 726 | 685 | 28.37 | |||
| 17 | A' | 589 | 557 | 6.96 | |||
| 18 | A' | 185 | 175 | 0.14 | |||
| 19 | A" | 3244 | 3064 | 2.54 | |||
| 20 | A" | 3152 | 2977 | 14.97 | |||
| 21 | A" | 3090 | 2918 | 37.49 | |||
| 22 | A" | 1511 | 1428 | 0.86 | |||
| 23 | A" | 1390 | 1312 | 1.66 | |||
| 24 | A" | 1343 | 1269 | 0.89 | |||
| 25 | A" | 1313 | 1240 | 0.90 | |||
| 26 | A" | 1230 | 1162 | 0.01 | |||
| 27 | A" | 1158 | 1093 | 1.74 | |||
| 28 | A" | 1061 | 1002 | 1.30 | |||
| 29 | A" | 969 | 916 | 0.19 | |||
| 30 | A" | 942 | 890 | 7.12 | |||
| 31 | A" | 905 | 855 | 0.83 | |||
| 32 | A" | 775 | 732 | 0.10 | |||
| 33 | A" | 393 | 371 | 0.10 |
| A | B | C |
|---|---|---|
| 0.24548 | 0.24257 | 0.13331 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.337 | -1.175 | 0.000 |
| C2 | -0.087 | -0.337 | 1.223 |
| C3 | -0.087 | -0.337 | -1.223 |
| C4 | -0.087 | 1.066 | 0.669 |
| C5 | -0.087 | 1.066 | -0.669 |
| H6 | 1.425 | -1.270 | 0.000 |
| H7 | -0.087 | -2.180 | 0.000 |
| H8 | -1.091 | -0.608 | 1.570 |
| H9 | -1.091 | -0.608 | -1.570 |
| H10 | -0.134 | 1.951 | 1.292 |
| H11 | -0.134 | 1.951 | -1.292 |
| H12 | 0.586 | -0.467 | -2.074 |
| H13 | 0.586 | -0.467 | 2.074 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5415 | 1.5415 | 2.3762 | 2.3762 | 1.0923 | 1.0906 | 2.1961 | 2.1961 | 3.4142 | 3.4142 | 2.2052 | 2.2052 | C2 | 1.5415 | 2.4459 | 1.5083 | 2.3555 | 2.1563 | 2.2115 | 1.0964 | 2.9799 | 2.2892 | 3.4000 | 3.3670 | 1.0924 | C3 | 1.5415 | 2.4459 | 2.3555 | 1.5083 | 2.1563 | 2.2115 | 2.9799 | 1.0964 | 3.4000 | 2.2892 | 1.0924 | 3.3670 | C4 | 2.3762 | 1.5083 | 2.3555 | 1.3384 | 2.8613 | 3.3138 | 2.1495 | 2.9701 | 1.0829 | 2.1519 | 3.2131 | 2.1848 | C5 | 2.3762 | 2.3555 | 1.5083 | 1.3384 | 2.8613 | 3.3138 | 2.9701 | 2.1495 | 2.1519 | 1.0829 | 2.1848 | 3.2131 | H6 | 1.0923 | 2.1563 | 2.1563 | 2.8613 | 2.8613 | 1.7641 | 3.0382 | 3.0382 | 3.8039 | 3.8039 | 2.3764 | 2.3764 | H7 | 1.0906 | 2.2115 | 2.2115 | 3.3138 | 3.3138 | 1.7641 | 2.4379 | 2.4379 | 4.3279 | 4.3279 | 2.7726 | 2.7726 | H8 | 2.1961 | 1.0964 | 2.9799 | 2.1495 | 2.9701 | 3.0382 | 2.4379 | 3.1391 | 2.7455 | 3.9558 | 4.0132 | 1.7572 | H9 | 2.1961 | 2.9799 | 1.0964 | 2.9701 | 2.1495 | 3.0382 | 2.4379 | 3.1391 | 3.9558 | 2.7455 | 1.7572 | 4.0132 | H10 | 3.4142 | 2.2892 | 3.4000 | 1.0829 | 2.1519 | 3.8039 | 4.3279 | 2.7455 | 3.9558 | 2.5838 | 4.2057 | 2.6406 | H11 | 3.4142 | 3.4000 | 2.2892 | 2.1519 | 1.0829 | 3.8039 | 4.3279 | 3.9558 | 2.7455 | 2.5838 | 2.6406 | 4.2057 | H12 | 2.2052 | 3.3670 | 1.0924 | 3.2131 | 2.1848 | 2.3764 | 2.7726 | 4.0132 | 1.7572 | 4.2057 | 2.6406 | 4.1470 | H13 | 2.2052 | 1.0924 | 3.3670 | 2.1848 | 3.2131 | 2.3764 | 2.7726 | 1.7572 | 4.0132 | 2.6406 | 4.2057 | 4.1470 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.361 | C1 | C2 | H8 | 111.606 | |
| C1 | C2 | H13 | 112.592 | C1 | C3 | C5 | 102.361 | |
| C1 | C3 | H9 | 111.606 | C1 | C3 | H12 | 112.592 | |
| C2 | C1 | C3 | 105.003 | C2 | C1 | H6 | 108.717 | |
| C2 | C1 | H7 | 113.214 | C2 | C4 | C5 | 111.539 | |
| C2 | C4 | H10 | 123.284 | C3 | C1 | H6 | 108.717 | |
| C3 | C1 | H7 | 113.214 | C3 | C5 | C4 | 111.539 | |
| C3 | C5 | H11 | 123.284 | C4 | C2 | H8 | 110.226 | |
| C4 | C2 | H13 | 113.334 | C4 | C5 | H11 | 125.101 | |
| C5 | C3 | H9 | 110.226 | C5 | C3 | H12 | 113.334 | |
| C5 | C4 | H10 | 125.101 | H6 | C1 | H7 | 107.832 | |
| H8 | C2 | H13 | 106.799 | H9 | C3 | H12 | 106.799 |