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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 | -233.836406 |
| Energy at 298.15K | -233.847642 |
| HF Energy | -233.011652 |
| Nuclear repulsion energy | 234.942330 |
| 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 | 3264 | 3064 | 26.44 | |||
| 2 | A | 3240 | 3041 | 6.46 | |||
| 3 | A | 3170 | 2975 | 24.47 | |||
| 4 | A | 3167 | 2973 | 42.29 | |||
| 5 | A | 3134 | 2941 | 33.08 | |||
| 6 | A | 3129 | 2937 | 28.13 | |||
| 7 | A | 3091 | 2901 | 32.88 | |||
| 8 | A | 3090 | 2900 | 10.93 | |||
| 9 | A | 3069 | 2880 | 34.80 | |||
| 10 | A | 3068 | 2880 | 19.02 | |||
| 11 | A | 1735 | 1628 | 1.57 | |||
| 12 | A | 1564 | 1468 | 5.89 | |||
| 13 | A | 1558 | 1462 | 2.02 | |||
| 14 | A | 1557 | 1462 | 2.05 | |||
| 15 | A | 1552 | 1457 | 1.60 | |||
| 16 | A | 1473 | 1383 | 4.33 | |||
| 17 | A | 1435 | 1347 | 2.64 | |||
| 18 | A | 1424 | 1336 | 0.24 | |||
| 19 | A | 1391 | 1305 | 2.85 | |||
| 20 | A | 1351 | 1268 | 0.22 | |||
| 21 | A | 1339 | 1257 | 2.84 | |||
| 22 | A | 1283 | 1204 | 0.28 | |||
| 23 | A | 1215 | 1140 | 0.02 | |||
| 24 | A | 1188 | 1115 | 2.02 | |||
| 25 | A | 1171 | 1099 | 0.25 | |||
| 26 | A | 1149 | 1079 | 0.76 | |||
| 27 | A | 1110 | 1042 | 2.15 | |||
| 28 | A | 1026 | 963 | 6.47 | |||
| 29 | A | 1011 | 949 | 0.70 | |||
| 30 | A | 969 | 909 | 0.22 | |||
| 31 | A | 966 | 907 | 4.47 | |||
| 32 | A | 954 | 895 | 3.09 | |||
| 33 | A | 933 | 876 | 0.00 | |||
| 34 | A | 855 | 802 | 1.26 | |||
| 35 | A | 793 | 744 | 0.39 | |||
| 36 | A | 718 | 674 | 35.44 | |||
| 37 | A | 581 | 545 | 3.63 | |||
| 38 | A | 438 | 411 | 0.86 | |||
| 39 | A | 401 | 376 | 0.07 | |||
| 40 | A | 319 | 300 | 0.06 | |||
| 41 | A | 259 | 243 | 0.01 | |||
| 42 | A | 123 | 115 | 0.03 |
| A | B | C |
|---|---|---|
| 0.22669 | 0.10599 | 0.07835 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 2.442 | -1.296 | 0.100 |
| C2 | 1.557 | -0.669 | 0.048 |
| H3 | 2.442 | 1.296 | 0.100 |
| C4 | 1.557 | 0.669 | 0.048 |
| H5 | -0.137 | -1.579 | 1.031 |
| H6 | 0.022 | -2.070 | -0.654 |
| C7 | 0.150 | -1.223 | 0.030 |
| H8 | 0.022 | 2.070 | -0.654 |
| H9 | -0.137 | 1.579 | 1.031 |
| C10 | 0.150 | 1.223 | 0.030 |
| H11 | -0.747 | 0.000 | -1.485 |
| C12 | -0.700 | 0.000 | -0.388 |
| H13 | -2.675 | -0.886 | -0.165 |
| H14 | -2.675 | 0.886 | -0.165 |
| H15 | -2.107 | -0.000 | 1.261 |
| C16 | -2.121 | -0.000 | 0.165 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0862 | 2.5920 | 2.1553 | 2.7560 | 2.6497 | 2.2940 | 4.2132 | 3.9726 | 3.4062 | 3.7896 | 3.4337 | 5.1398 | 5.5686 | 4.8698 | 4.7437 | C2 | 1.0862 | 2.1554 | 1.3370 | 2.1593 | 2.1934 | 1.5120 | 3.2165 | 2.9807 | 2.3572 | 2.8471 | 2.3940 | 4.2423 | 4.5129 | 3.9161 | 3.7397 | H3 | 2.5920 | 2.1554 | 1.0862 | 3.9729 | 4.2130 | 3.4062 | 2.6498 | 2.7561 | 2.2941 | 3.7895 | 3.4337 | 5.5686 | 5.1399 | 4.8700 | 4.7438 | C4 | 2.1553 | 1.3370 | 1.0862 | 2.9810 | 3.2164 | 2.3572 | 2.1935 | 2.1593 | 1.5121 | 2.8471 | 2.3940 | 4.5129 | 4.2424 | 3.9162 | 3.7398 | H5 | 2.7560 | 2.1593 | 3.9729 | 2.9810 | 1.7627 | 1.1006 | 4.0227 | 3.1584 | 2.9894 | 3.0332 | 2.1971 | 2.8904 | 3.7348 | 2.5352 | 2.6800 | H6 | 2.6497 | 2.1934 | 4.2130 | 3.2164 | 1.7627 | 1.0963 | 4.1394 | 4.0225 | 3.3653 | 2.3592 | 2.2083 | 2.9860 | 4.0309 | 3.5333 | 3.0902 | C7 | 2.2940 | 1.5120 | 3.4062 | 2.3572 | 1.1006 | 1.0963 | 3.3654 | 2.9892 | 2.4458 | 2.1441 | 1.5471 | 2.8515 | 3.5304 | 2.8465 | 2.5829 | H8 | 4.2132 | 3.2165 | 2.6498 | 2.1935 | 4.0227 | 4.1394 | 3.3654 | 1.7627 | 1.0963 | 2.3594 | 2.2083 | 4.0309 | 2.9859 | 3.5333 | 3.0901 | H9 | 3.9726 | 2.9807 | 2.7561 | 2.1593 | 3.1584 | 4.0225 | 2.9892 | 1.7627 | 1.1006 | 3.0332 | 2.1971 | 3.7348 | 2.8904 | 2.5353 | 2.6800 | C10 | 3.4062 | 2.3572 | 2.2941 | 1.5121 | 2.9894 | 3.3653 | 2.4458 | 1.0963 | 1.1006 | 2.1440 | 1.5471 | 3.5303 | 2.8515 | 2.8465 | 2.5828 | H11 | 3.7896 | 2.8471 | 3.7895 | 2.8471 | 3.0332 | 2.3592 | 2.1441 | 2.3594 | 3.0332 | 2.1440 | 1.0980 | 2.4989 | 2.4990 | 3.0646 | 2.1476 | C12 | 3.4337 | 2.3940 | 3.4337 | 2.3940 | 2.1971 | 2.2083 | 1.5471 | 2.2083 | 2.1971 | 1.5471 | 1.0980 | 2.1756 | 2.1756 | 2.1676 | 1.5248 | H13 | 5.1398 | 4.2423 | 5.5686 | 4.5129 | 2.8904 | 2.9860 | 2.8515 | 4.0309 | 3.7348 | 3.5303 | 2.4989 | 2.1756 | 1.7713 | 1.7722 | 1.0954 | H14 | 5.5686 | 4.5129 | 5.1399 | 4.2424 | 3.7348 | 4.0309 | 3.5304 | 2.9859 | 2.8904 | 2.8515 | 2.4990 | 2.1756 | 1.7713 | 1.7722 | 1.0954 | H15 | 4.8698 | 3.9161 | 4.8700 | 3.9162 | 2.5352 | 3.5333 | 2.8465 | 3.5333 | 2.5353 | 2.8465 | 3.0646 | 2.1676 | 1.7722 | 1.7722 | 1.0960 | C16 | 4.7437 | 3.7397 | 4.7438 | 3.7398 | 2.6800 | 3.0902 | 2.5829 | 3.0901 | 2.6800 | 2.5828 | 2.1476 | 1.5248 | 1.0954 | 1.0954 | 1.0960 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.287 | H1 | C2 | C7 | 123.150 | |
| C2 | C4 | H3 | 125.287 | C2 | C4 | C10 | 111.505 | |
| C2 | C7 | H5 | 110.492 | C2 | C7 | H6 | 113.514 | |
| C2 | C7 | C12 | 102.986 | H3 | C4 | C10 | 123.154 | |
| C4 | C2 | C7 | 111.510 | C4 | C10 | H8 | 113.519 | |
| C4 | C10 | H9 | 110.482 | C4 | C10 | C12 | 102.986 | |
| H5 | C7 | H6 | 106.710 | H5 | C7 | C12 | 111.035 | |
| H6 | C7 | C12 | 112.183 | C7 | C12 | C10 | 104.451 | |
| C7 | C12 | H11 | 107.078 | C7 | C12 | C16 | 114.446 | |
| H8 | C10 | H9 | 106.711 | H8 | C10 | C12 | 112.190 | |
| H9 | C10 | C12 | 111.032 | C10 | C12 | H11 | 107.081 | |
| C10 | C12 | C16 | 114.448 | H11 | C12 | C16 | 108.846 | |
| C12 | C16 | H13 | 111.204 | C12 | C16 | H14 | 111.205 | |
| C12 | C16 | H15 | 110.529 | H13 | C16 | H14 | 107.899 | |
| H13 | C16 | H15 | 107.932 | H14 | C16 | H15 | 107.933 |