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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 | -194.353139 |
| Energy at 298.15K | -194.362105 |
| HF Energy | -193.897469 |
| Nuclear repulsion energy | 169.245959 |
| 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' | 3234 | 3072 | 28.33 | |||
| 2 | A' | 3139 | 2982 | 52.14 | |||
| 3 | A' | 3099 | 2945 | 40.28 | |||
| 4 | A' | 3078 | 2925 | 23.23 | |||
| 5 | A' | 3050 | 2898 | 16.59 | |||
| 6 | A' | 1662 | 1579 | 0.66 | |||
| 7 | A' | 1581 | 1502 | 1.20 | |||
| 8 | A' | 1562 | 1484 | 0.92 | |||
| 9 | A' | 1368 | 1300 | 0.85 | |||
| 10 | A' | 1269 | 1206 | 1.34 | |||
| 11 | A' | 1174 | 1116 | 0.06 | |||
| 12 | A' | 1118 | 1062 | 5.76 | |||
| 13 | A' | 990 | 941 | 1.02 | |||
| 14 | A' | 908 | 863 | 0.46 | |||
| 15 | A' | 843 | 801 | 0.22 | |||
| 16 | A' | 728 | 691 | 30.00 | |||
| 17 | A' | 643 | 611 | 18.04 | |||
| 18 | A' | 122 | 115 | 0.16 | |||
| 19 | A" | 3203 | 3043 | 8.61 | |||
| 20 | A" | 3098 | 2944 | 13.84 | |||
| 21 | A" | 3051 | 2899 | 61.32 | |||
| 22 | A" | 1572 | 1494 | 1.06 | |||
| 23 | A" | 1413 | 1342 | 0.88 | |||
| 24 | A" | 1374 | 1305 | 0.80 | |||
| 25 | A" | 1355 | 1287 | 1.81 | |||
| 26 | A" | 1256 | 1193 | 0.04 | |||
| 27 | A" | 1191 | 1132 | 0.63 | |||
| 28 | A" | 1064 | 1011 | 0.42 | |||
| 29 | A" | 967 | 919 | 0.49 | |||
| 30 | A" | 934 | 887 | 2.29 | |||
| 31 | A" | 918 | 872 | 3.92 | |||
| 32 | A" | 791 | 752 | 0.21 | |||
| 33 | A" | 391 | 372 | 0.04 |
| A | B | C |
|---|---|---|
| 0.23856 | 0.23508 | 0.12796 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.236 | -1.224 | 0.000 |
| C2 | -0.062 | -0.328 | 1.254 |
| C3 | -0.062 | -0.328 | -1.254 |
| C4 | -0.062 | 1.087 | 0.677 |
| C5 | -0.062 | 1.087 | -0.677 |
| H6 | 1.297 | -1.514 | 0.000 |
| H7 | -0.361 | -2.146 | 0.000 |
| H8 | -1.040 | -0.571 | 1.701 |
| H9 | -1.040 | -0.571 | -1.701 |
| H10 | -0.091 | 1.977 | 1.305 |
| H11 | -0.091 | 1.977 | -1.305 |
| H12 | 0.693 | -0.463 | -2.042 |
| H13 | 0.693 | -0.463 | 2.042 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5699 | 1.5699 | 2.4272 | 2.4272 | 1.0993 | 1.0982 | 2.2244 | 2.2244 | 3.4728 | 3.4728 | 2.2267 | 2.2267 | C2 | 1.5699 | 2.5073 | 1.5279 | 2.3938 | 2.1966 | 2.2290 | 1.1028 | 3.1216 | 2.3056 | 3.4437 | 3.3840 | 1.1002 | C3 | 1.5699 | 2.5073 | 2.3938 | 1.5279 | 2.1966 | 2.2290 | 3.1216 | 1.1028 | 3.4437 | 2.3056 | 1.1002 | 3.3840 | C4 | 2.4272 | 1.5279 | 2.3938 | 1.3545 | 3.0121 | 3.3172 | 2.1805 | 3.0596 | 1.0893 | 2.1728 | 3.2203 | 2.1997 | C5 | 2.4272 | 2.3938 | 1.5279 | 1.3545 | 3.0121 | 3.3172 | 3.0596 | 2.1805 | 2.1728 | 1.0893 | 2.1997 | 3.2203 | H6 | 1.0993 | 2.1966 | 2.1966 | 3.0121 | 3.0121 | 1.7737 | 3.0400 | 3.0400 | 3.9774 | 3.9774 | 2.3745 | 2.3745 | H7 | 1.0982 | 2.2290 | 2.2290 | 3.3172 | 3.3172 | 1.7737 | 2.4156 | 2.4156 | 4.3333 | 4.3333 | 2.8483 | 2.8483 | H8 | 2.2244 | 1.1028 | 3.1216 | 2.1805 | 3.0596 | 3.0400 | 2.4156 | 3.4014 | 2.7478 | 4.0530 | 4.1261 | 1.7700 | H9 | 2.2244 | 3.1216 | 1.1028 | 3.0596 | 2.1805 | 3.0400 | 2.4156 | 3.4014 | 4.0530 | 2.7478 | 1.7700 | 4.1261 | H10 | 3.4728 | 2.3056 | 3.4437 | 1.0893 | 2.1728 | 3.9774 | 4.3333 | 2.7478 | 4.0530 | 2.6095 | 4.2160 | 2.6677 | H11 | 3.4728 | 3.4437 | 2.3056 | 2.1728 | 1.0893 | 3.9774 | 4.3333 | 4.0530 | 2.7478 | 2.6095 | 2.6677 | 4.2160 | H12 | 2.2267 | 3.3840 | 1.1002 | 3.2203 | 2.1997 | 2.3745 | 2.8483 | 4.1261 | 1.7700 | 4.2160 | 2.6677 | 4.0843 | H13 | 2.2267 | 1.1002 | 3.3840 | 2.1997 | 3.2203 | 2.3745 | 2.8483 | 1.7700 | 4.1261 | 2.6677 | 4.2160 | 4.0843 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 103.163 | C1 | C2 | H8 | 111.468 | |
| C1 | C2 | H13 | 111.811 | C1 | C3 | C5 | 103.163 | |
| C1 | C3 | H9 | 111.468 | C1 | C3 | H12 | 111.811 | |
| C2 | C1 | C3 | 105.987 | C2 | C1 | H6 | 109.493 | |
| C2 | C1 | H7 | 112.106 | C2 | C4 | C5 | 112.165 | |
| C2 | C4 | H10 | 122.632 | C3 | C1 | H6 | 109.493 | |
| C3 | C1 | H7 | 112.106 | C3 | C5 | C4 | 112.165 | |
| C3 | C5 | H11 | 122.632 | C4 | C2 | H8 | 110.933 | |
| C4 | C2 | H13 | 112.632 | C4 | C5 | H11 | 125.175 | |
| C5 | C3 | H9 | 110.933 | C5 | C3 | H12 | 112.632 | |
| C5 | C4 | H10 | 125.175 | H6 | C1 | H7 | 107.633 | |
| H8 | C2 | H13 | 106.924 | H9 | C3 | H12 | 106.924 |
Electronic state