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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -33.611063 |
| Energy at 298.15K | -33.620922 |
| HF Energy | -33.161658 |
| Nuclear repulsion energy | 96.005766 |
| 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 | 3111 | 3036 | 82.38 | |||
| 2 | A | 3082 | 3008 | 33.93 | |||
| 3 | A | 3076 | 3002 | 32.19 | |||
| 4 | A | 3069 | 2995 | 47.07 | |||
| 5 | A | 3067 | 2993 | 46.84 | |||
| 6 | A | 3048 | 2975 | 34.28 | |||
| 7 | A | 3036 | 2963 | 9.13 | |||
| 8 | A | 2985 | 2914 | 37.33 | |||
| 9 | A | 2963 | 2892 | 36.97 | |||
| 10 | A | 2960 | 2889 | 45.60 | |||
| 11 | A | 1652 | 1612 | 2.79 | |||
| 12 | A | 1535 | 1498 | 10.28 | |||
| 13 | A | 1525 | 1489 | 0.54 | |||
| 14 | A | 1523 | 1486 | 7.21 | |||
| 15 | A | 1511 | 1474 | 1.95 | |||
| 16 | A | 1504 | 1468 | 6.72 | |||
| 17 | A | 1456 | 1421 | 5.85 | |||
| 18 | A | 1443 | 1409 | 4.09 | |||
| 19 | A | 1424 | 1390 | 2.29 | |||
| 20 | A | 1374 | 1341 | 2.99 | |||
| 21 | A | 1305 | 1274 | 0.57 | |||
| 22 | A | 1291 | 1260 | 0.21 | |||
| 23 | A | 1183 | 1155 | 0.12 | |||
| 24 | A | 1099 | 1073 | 6.10 | |||
| 25 | A | 1076 | 1050 | 2.75 | |||
| 26 | A | 1061 | 1036 | 0.45 | |||
| 27 | A | 1033 | 1009 | 1.96 | |||
| 28 | A | 932 | 909 | 6.23 | |||
| 29 | A | 915 | 893 | 1.04 | |||
| 30 | A | 845 | 825 | 0.41 | |||
| 31 | A | 785 | 766 | 1.85 | |||
| 32 | A | 710 | 693 | 50.16 | |||
| 33 | A | 564 | 550 | 3.82 | |||
| 34 | A | 457 | 446 | 2.28 | |||
| 35 | A | 301 | 294 | 0.07 | |||
| 36 | A | 236 | 230 | 0.00 | |||
| 37 | A | 212 | 207 | 0.02 | |||
| 38 | A | 93 | 91 | 0.27 | |||
| 39 | A | 31 | 31 | 0.05 |
| A | B | C |
|---|---|---|
| 0.28523 | 0.09642 | 0.08337 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.941 | -0.604 | -0.414 |
| H2 | 2.353 | 0.071 | -1.184 |
| H3 | 2.779 | -1.134 | 0.073 |
| H4 | 1.300 | -1.346 | -0.920 |
| C5 | 1.100 | 0.212 | 0.631 |
| H6 | 0.686 | -0.478 | 1.388 |
| H7 | 1.764 | 0.914 | 1.166 |
| C8 | -1.873 | -0.814 | 0.105 |
| H9 | -2.223 | -1.354 | -0.793 |
| H10 | -1.119 | -1.441 | 0.605 |
| H11 | -2.738 | -0.708 | 0.785 |
| C12 | -0.031 | 1.014 | -0.036 |
| H13 | 0.231 | 2.022 | -0.385 |
| C14 | -1.308 | 0.562 | -0.277 |
| H15 | -2.008 | 1.238 | -0.786 |
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1039 | 1.1040 | 1.1036 | 1.5703 | 2.1995 | 2.1982 | 3.8557 | 4.2478 | 3.3319 | 4.8313 | 2.5789 | 3.1342 | 3.4548 | 4.3735 | H2 | 1.1039 | 1.7926 | 1.7848 | 2.2101 | 3.1136 | 2.5651 | 4.5064 | 4.8081 | 4.1878 | 5.5134 | 2.8088 | 2.9911 | 3.8030 | 4.5315 | H3 | 1.1040 | 1.7926 | 1.7942 | 2.2227 | 2.5571 | 2.5329 | 4.6634 | 5.0806 | 3.9455 | 5.5785 | 3.5381 | 4.0816 | 4.4383 | 5.4105 | H4 | 1.1036 | 1.7848 | 1.7942 | 2.2076 | 2.5412 | 3.1106 | 3.3773 | 3.5249 | 2.8611 | 4.4294 | 2.8497 | 3.5737 | 3.2946 | 4.1993 | C5 | 1.5703 | 2.2101 | 2.2227 | 2.2076 | 1.1044 | 1.1050 | 3.1888 | 3.9392 | 2.7664 | 3.9490 | 1.5385 | 2.2504 | 2.5970 | 3.5663 | H6 | 2.1995 | 3.1136 | 2.5571 | 2.5412 | 1.1044 | 1.7751 | 2.8820 | 3.7389 | 2.1896 | 3.4834 | 2.1831 | 3.0982 | 2.7978 | 3.8631 | H7 | 2.1982 | 2.5651 | 2.5329 | 3.1106 | 1.1050 | 1.7751 | 4.1647 | 4.9877 | 3.7646 | 4.8003 | 2.1631 | 2.4464 | 3.4125 | 4.2597 | C8 | 3.8557 | 4.5064 | 4.6634 | 3.3773 | 3.1888 | 2.8820 | 4.1647 | 1.1048 | 1.1014 | 1.1047 | 2.5989 | 3.5651 | 1.5361 | 2.2410 | H9 | 4.2478 | 4.8081 | 5.0806 | 3.5249 | 3.9392 | 3.7389 | 4.9877 | 1.1048 | 1.7837 | 1.7816 | 3.3138 | 4.1931 | 2.1850 | 2.6006 | H10 | 3.3319 | 4.1878 | 3.9455 | 2.8611 | 2.7664 | 2.1896 | 3.7646 | 1.1014 | 1.7837 | 1.7866 | 2.7603 | 3.8462 | 2.1971 | 3.1468 | H11 | 4.8313 | 5.5134 | 5.5785 | 4.4294 | 3.9490 | 3.4834 | 4.8003 | 1.1047 | 1.7816 | 1.7866 | 3.3111 | 4.1990 | 2.1877 | 2.6051 | C12 | 2.5789 | 2.8088 | 3.5381 | 2.8497 | 1.5385 | 2.1831 | 2.1631 | 2.5989 | 3.3138 | 2.7603 | 3.3111 | 1.0986 | 1.3755 | 2.1261 | H13 | 3.1342 | 2.9911 | 4.0816 | 3.5737 | 2.2504 | 3.0982 | 2.4464 | 3.5651 | 4.1931 | 3.8462 | 4.1990 | 1.0986 | 2.1236 | 2.4057 | C14 | 3.4548 | 3.8030 | 4.4383 | 3.2946 | 2.5970 | 2.7978 | 3.4125 | 1.5361 | 2.1850 | 2.1971 | 2.1877 | 1.3755 | 2.1236 | 1.0979 | H15 | 4.3735 | 4.5315 | 5.4105 | 4.1993 | 3.5663 | 3.8631 | 4.2597 | 2.2410 | 2.6006 | 3.1468 | 2.6051 | 2.1261 | 2.4057 | 1.0979 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C5 | H6 | 109.402 | C1 | C5 | H7 | 109.269 | |
| C1 | C5 | C12 | 112.099 | H2 | C1 | H3 | 108.565 | |
| H2 | C1 | H4 | 107.898 | H2 | C1 | C5 | 110.252 | |
| H3 | C1 | H4 | 108.735 | H3 | C1 | C5 | 111.234 | |
| H4 | C1 | C5 | 110.072 | C5 | C12 | H13 | 116.157 | |
| C5 | C12 | C14 | 125.955 | H6 | C5 | H7 | 106.913 | |
| H6 | C5 | C12 | 110.303 | H7 | C5 | C12 | 108.711 | |
| C8 | C14 | C12 | 126.312 | C8 | C14 | H15 | 115.585 | |
| H9 | C8 | H10 | 107.892 | H9 | C8 | H11 | 107.475 | |
| H9 | C8 | C14 | 110.589 | H10 | C8 | H11 | 108.159 | |
| H10 | C8 | C14 | 111.756 | H11 | C8 | C14 | 110.811 | |
| C12 | C14 | H15 | 118.102 | H13 | C12 | C14 | 117.833 |