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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 | -33.934306 |
| Energy at 298.15K | |
| HF Energy | -33.272748 |
| Nuclear repulsion energy | 104.989609 |
| 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 | 3156 | 3007 | 116.31 | |||
| 2 | A | 3141 | 2992 | 18.17 | |||
| 3 | A | 3140 | 2992 | 25.02 | |||
| 4 | A | 3129 | 2981 | 12.72 | |||
| 5 | A | 3124 | 2976 | 24.70 | |||
| 6 | A | 3089 | 2943 | 46.99 | |||
| 7 | A | 3075 | 2930 | 67.46 | |||
| 8 | A | 3072 | 2927 | 13.65 | |||
| 9 | A | 3067 | 2922 | 34.45 | |||
| 10 | A | 3065 | 2921 | 33.22 | |||
| 11 | A | 1560 | 1486 | 0.11 | |||
| 12 | A | 1534 | 1462 | 4.94 | |||
| 13 | A | 1533 | 1461 | 3.14 | |||
| 14 | A | 1523 | 1451 | 5.22 | |||
| 15 | A | 1520 | 1448 | 0.42 | |||
| 16 | A | 1375 | 1310 | 0.04 | |||
| 17 | A | 1371 | 1307 | 0.02 | |||
| 18 | A | 1369 | 1304 | 0.07 | |||
| 19 | A | 1351 | 1287 | 0.74 | |||
| 20 | A | 1299 | 1238 | 0.14 | |||
| 21 | A | 1293 | 1232 | 0.94 | |||
| 22 | A | 1256 | 1197 | 0.18 | |||
| 23 | A | 1240 | 1181 | 0.52 | |||
| 24 | A | 1216 | 1158 | 0.55 | |||
| 25 | A | 1201 | 1145 | 0.00 | |||
| 26 | A | 1080 | 1029 | 0.05 | |||
| 27 | A | 1062 | 1012 | 0.00 | |||
| 28 | A | 1010 | 962 | 0.77 | |||
| 29 | A | 967 | 921 | 2.15 | |||
| 30 | A | 931 | 887 | 3.10 | |||
| 31 | A | 924 | 880 | 3.01 | |||
| 32 | A | 904 | 861 | 0.60 | |||
| 33 | A | 879 | 837 | 0.74 | |||
| 34 | A | 829 | 790 | 0.29 | |||
| 35 | A | 768 | 732 | 0.79 | |||
| 36 | A | 604 | 576 | 0.09 | |||
| 37 | A | 546 | 520 | 0.69 | |||
| 38 | A | 270 | 257 | 0.02 | |||
| 39 | A | 6i | 6i | 0.00 |
| A | B | C |
|---|---|---|
| 0.21496 | 0.21481 | 0.12434 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.473 | -1.167 | 0.265 |
| C2 | 0.356 | 1.244 | 0.129 |
| C3 | -1.104 | 0.703 | 0.015 |
| C4 | -0.975 | -0.840 | -0.158 |
| C5 | 1.263 | 0.050 | -0.251 |
| H6 | 0.567 | 1.545 | 1.163 |
| H7 | 0.526 | 2.120 | -0.507 |
| H8 | -1.630 | 1.151 | -0.836 |
| H9 | -1.680 | 0.950 | 0.914 |
| H10 | -1.113 | -1.114 | -1.212 |
| H11 | -1.725 | -1.389 | 0.424 |
| H12 | 0.829 | -2.122 | -0.139 |
| H13 | 0.545 | -1.215 | 1.361 |
| H14 | 1.363 | -0.017 | -1.343 |
| H15 | 2.269 | 0.132 | 0.176 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4175 | 2.4592 | 1.5439 | 1.5398 | 2.8582 | 3.3772 | 3.3183 | 3.0883 | 2.1678 | 2.2148 | 1.0965 | 1.0991 | 2.1683 | 2.2188 | C2 | 2.4175 | 1.5612 | 2.4897 | 1.5462 | 1.0974 | 1.0959 | 2.2103 | 2.2020 | 3.0846 | 3.3690 | 3.4095 | 2.7565 | 2.1838 | 2.2132 | C3 | 2.4592 | 1.5612 | 1.5585 | 2.4694 | 2.1950 | 2.2220 | 1.0959 | 1.0961 | 2.1925 | 2.2204 | 3.4266 | 2.8654 | 2.9066 | 3.4252 | C4 | 1.5439 | 2.4897 | 1.5585 | 2.4104 | 3.1323 | 3.3379 | 2.2034 | 2.2023 | 1.0978 | 1.0960 | 2.2132 | 2.1814 | 2.7479 | 3.4037 | C5 | 1.5398 | 1.5462 | 2.4694 | 2.4104 | 2.1719 | 2.2122 | 3.1502 | 3.2902 | 2.8145 | 3.3840 | 2.2179 | 2.1707 | 1.0989 | 1.0964 | H6 | 2.8582 | 1.0974 | 2.1950 | 3.1323 | 2.1719 | 1.7664 | 2.9961 | 2.3374 | 3.9408 | 3.7955 | 3.9001 | 2.7669 | 3.0582 | 2.4227 | H7 | 3.3772 | 1.0959 | 2.2220 | 3.3379 | 2.2122 | 1.7664 | 2.3870 | 2.8732 | 3.6938 | 4.2718 | 4.2690 | 3.8224 | 2.4428 | 2.7308 | H8 | 3.3183 | 2.2103 | 1.0959 | 2.2034 | 3.1502 | 2.9961 | 2.3870 | 1.7621 | 2.3539 | 2.8370 | 4.1530 | 3.8931 | 3.2530 | 4.1556 | H9 | 3.0883 | 2.2020 | 1.0961 | 2.2023 | 3.2902 | 2.3374 | 2.8732 | 1.7621 | 3.0169 | 2.3901 | 4.1037 | 3.1362 | 3.9101 | 4.1001 | H10 | 2.1678 | 3.0846 | 2.1925 | 1.0978 | 2.8145 | 3.9408 | 3.6938 | 2.3539 | 3.0169 | 1.7682 | 2.4365 | 3.0624 | 2.7112 | 3.8623 | H11 | 2.2148 | 3.3690 | 2.2204 | 1.0960 | 3.3840 | 3.7955 | 4.2718 | 2.8370 | 2.3901 | 1.7682 | 2.7159 | 2.4620 | 3.8132 | 4.2814 | H12 | 1.0965 | 3.4095 | 3.4266 | 2.2132 | 2.2179 | 3.9001 | 4.2690 | 4.1530 | 4.1037 | 2.4365 | 2.7159 | 1.7760 | 2.4833 | 2.6937 | H13 | 1.0991 | 2.7565 | 2.8654 | 2.1814 | 2.1707 | 2.7669 | 3.8224 | 3.8931 | 3.1362 | 3.0624 | 2.4620 | 1.7760 | 3.0684 | 2.4884 | H14 | 2.1683 | 2.1838 | 2.9066 | 2.7479 | 1.0989 | 3.0582 | 2.4428 | 3.2530 | 3.9101 | 2.7112 | 3.8132 | 2.4833 | 3.0684 | 1.7748 | H15 | 2.2188 | 2.2132 | 3.4252 | 3.4037 | 1.0964 | 2.4227 | 2.7308 | 4.1556 | 4.1001 | 3.8623 | 4.2814 | 2.6937 | 2.4884 | 1.7748 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 104.875 | C1 | C4 | H10 | 109.134 | |
| C1 | C4 | H11 | 112.971 | C1 | C5 | C2 | 103.143 | |
| C1 | C5 | H14 | 109.379 | C1 | C5 | H15 | 113.559 | |
| C2 | C3 | C4 | 105.892 | C2 | C3 | H8 | 111.366 | |
| C2 | C3 | H9 | 110.705 | C2 | C5 | H14 | 110.156 | |
| C2 | C5 | H15 | 112.645 | C3 | C2 | C5 | 105.250 | |
| C3 | C2 | H6 | 110.077 | C3 | C2 | H7 | 112.307 | |
| C3 | C4 | H10 | 110.053 | C3 | C4 | H11 | 112.370 | |
| C4 | C1 | C5 | 102.825 | C4 | C1 | H12 | 112.808 | |
| C4 | C1 | H13 | 110.114 | C4 | C3 | H8 | 111.016 | |
| C4 | C3 | H9 | 110.920 | C5 | C1 | H12 | 113.484 | |
| C5 | C1 | H13 | 109.555 | C5 | C2 | H6 | 109.311 | |
| C5 | C2 | H7 | 112.595 | H6 | C2 | H7 | 107.294 | |
| H8 | C3 | H9 | 107.004 | H10 | C4 | H11 | 107.414 | |
| H12 | C1 | H13 | 107.977 | H14 | C5 | H15 | 107.890 |