| |
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 | -233.993247 |
| Energy at 298.15K | -234.004427 |
| HF Energy | -233.039531 |
| Nuclear repulsion energy | 235.599129 |
| 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 | 3267 | 3086 | 18.05 | |||
| 2 | A | 3242 | 3062 | 2.87 | |||
| 3 | A | 3187 | 3010 | 25.35 | |||
| 4 | A | 3186 | 3010 | 15.29 | |||
| 5 | A | 3147 | 2972 | 22.63 | |||
| 6 | A | 3143 | 2969 | 18.54 | |||
| 7 | A | 3102 | 2930 | 13.77 | |||
| 8 | A | 3093 | 2922 | 18.73 | |||
| 9 | A | 3074 | 2903 | 29.69 | |||
| 10 | A | 3071 | 2901 | 14.40 | |||
| 11 | A | 1663 | 1571 | 1.85 | |||
| 12 | A | 1529 | 1444 | 6.92 | |||
| 13 | A | 1527 | 1442 | 2.39 | |||
| 14 | A | 1516 | 1432 | 0.68 | |||
| 15 | A | 1506 | 1423 | 0.86 | |||
| 16 | A | 1428 | 1348 | 3.24 | |||
| 17 | A | 1388 | 1311 | 4.16 | |||
| 18 | A | 1383 | 1306 | 0.24 | |||
| 19 | A | 1349 | 1274 | 2.64 | |||
| 20 | A | 1313 | 1240 | 0.19 | |||
| 21 | A | 1294 | 1222 | 2.93 | |||
| 22 | A | 1255 | 1185 | 0.28 | |||
| 23 | A | 1188 | 1122 | 0.14 | |||
| 24 | A | 1158 | 1094 | 2.34 | |||
| 25 | A | 1143 | 1080 | 0.36 | |||
| 26 | A | 1125 | 1062 | 0.15 | |||
| 27 | A | 1090 | 1030 | 1.93 | |||
| 28 | A | 1006 | 950 | 7.77 | |||
| 29 | A | 999 | 944 | 0.55 | |||
| 30 | A | 968 | 914 | 0.25 | |||
| 31 | A | 943 | 891 | 2.80 | |||
| 32 | A | 942 | 890 | 4.84 | |||
| 33 | A | 912 | 861 | 0.01 | |||
| 34 | A | 847 | 800 | 1.42 | |||
| 35 | A | 775 | 732 | 0.32 | |||
| 36 | A | 715 | 675 | 29.73 | |||
| 37 | A | 565 | 534 | 2.32 | |||
| 38 | A | 420 | 397 | 0.85 | |||
| 39 | A | 397 | 375 | 0.10 | |||
| 40 | A | 309 | 292 | 0.08 | |||
| 41 | A | 257 | 243 | 0.01 | |||
| 42 | A | 128 | 121 | 0.04 |
| A | B | C |
|---|---|---|
| 0.22872 | 0.10646 | 0.07874 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -2.438 | 1.293 | 0.074 |
| C2 | -1.553 | 0.670 | 0.036 |
| H3 | -2.438 | -1.293 | 0.074 |
| C4 | -1.553 | -0.670 | 0.036 |
| H5 | 0.126 | 1.542 | 1.060 |
| H6 | -0.008 | 2.078 | -0.611 |
| C7 | -0.149 | 1.217 | 0.048 |
| H8 | -0.008 | -2.078 | -0.611 |
| H9 | 0.126 | -1.542 | 1.060 |
| C10 | -0.149 | -1.217 | 0.048 |
| H11 | 0.717 | -0.000 | -1.481 |
| C12 | 0.694 | -0.000 | -0.386 |
| H13 | 2.669 | 0.883 | -0.188 |
| H14 | 2.669 | -0.883 | -0.187 |
| H15 | 2.119 | 0.000 | 1.240 |
| C16 | 2.119 | -0.000 | 0.147 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0831 | 2.5860 | 2.1531 | 2.7580 | 2.6439 | 2.2907 | 4.2116 | 3.9474 | 3.3970 | 3.7474 | 3.4196 | 5.1296 | 5.5567 | 4.8783 | 4.7376 | C2 | 1.0831 | 2.1531 | 1.3390 | 2.1515 | 2.1885 | 1.5073 | 3.2178 | 2.9595 | 2.3516 | 2.8111 | 2.3826 | 4.2329 | 4.5035 | 3.9222 | 3.7345 | H3 | 2.5860 | 2.1531 | 1.0831 | 3.9474 | 4.2116 | 3.3970 | 2.6439 | 2.7580 | 2.2907 | 3.7474 | 3.4196 | 5.5567 | 5.1296 | 4.8783 | 4.7376 | C4 | 2.1531 | 1.3390 | 1.0831 | 2.9595 | 3.2178 | 2.3516 | 2.1885 | 2.1515 | 1.5073 | 2.8110 | 2.3826 | 4.5035 | 4.2329 | 3.9223 | 3.7345 | H5 | 2.7580 | 2.1515 | 3.9474 | 2.9595 | 1.7592 | 1.0980 | 3.9890 | 3.0841 | 2.9513 | 3.0300 | 2.1886 | 2.9078 | 3.7282 | 2.5265 | 2.6802 | H6 | 2.6439 | 2.1885 | 4.2116 | 3.2178 | 1.7592 | 1.0931 | 4.1560 | 3.9890 | 3.3627 | 2.3666 | 2.2049 | 2.9615 | 4.0133 | 3.5024 | 3.0686 | C7 | 2.2907 | 1.5073 | 3.3970 | 2.3516 | 1.0980 | 1.0931 | 3.3627 | 2.9513 | 2.4333 | 2.1367 | 1.5423 | 2.8467 | 3.5212 | 2.8364 | 2.5755 | H8 | 4.2116 | 3.2178 | 2.6439 | 2.1885 | 3.9890 | 4.1560 | 3.3627 | 1.7592 | 1.0931 | 2.3666 | 2.2049 | 4.0133 | 2.9615 | 3.5024 | 3.0686 | H9 | 3.9474 | 2.9595 | 2.7580 | 2.1515 | 3.0841 | 3.9890 | 2.9513 | 1.7592 | 1.0980 | 3.0300 | 2.1886 | 3.7282 | 2.9078 | 2.5265 | 2.6802 | C10 | 3.3970 | 2.3516 | 2.2907 | 1.5073 | 2.9513 | 3.3627 | 2.4333 | 1.0931 | 1.0980 | 2.1367 | 1.5423 | 3.5212 | 2.8467 | 2.8364 | 2.5755 | H11 | 3.7474 | 2.8111 | 3.7474 | 2.8110 | 3.0300 | 2.3666 | 2.1367 | 2.3666 | 3.0300 | 2.1367 | 1.0952 | 2.5018 | 2.5018 | 3.0607 | 2.1485 | C12 | 3.4196 | 2.3826 | 3.4196 | 2.3826 | 2.1886 | 2.2049 | 1.5423 | 2.2049 | 2.1886 | 1.5423 | 1.0952 | 2.1716 | 2.1716 | 2.1618 | 1.5213 | H13 | 5.1296 | 4.2329 | 5.5567 | 4.5035 | 2.9078 | 2.9615 | 2.8467 | 4.0133 | 3.7282 | 3.5212 | 2.5018 | 2.1716 | 1.7652 | 1.7661 | 1.0922 | H14 | 5.5567 | 4.5035 | 5.1296 | 4.2329 | 3.7282 | 4.0133 | 3.5212 | 2.9615 | 2.9078 | 2.8467 | 2.5018 | 2.1716 | 1.7652 | 1.7661 | 1.0922 | H15 | 4.8783 | 3.9222 | 4.8783 | 3.9223 | 2.5265 | 3.5024 | 2.8364 | 3.5024 | 2.5265 | 2.8364 | 3.0607 | 2.1618 | 1.7661 | 1.7661 | 1.0927 | C16 | 4.7376 | 3.7345 | 4.7376 | 3.7345 | 2.6802 | 3.0686 | 2.5755 | 3.0686 | 2.6802 | 2.5755 | 2.1485 | 1.5213 | 1.0922 | 1.0922 | 1.0927 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.146 | H1 | C2 | C7 | 123.500 | |
| C2 | C4 | H3 | 125.146 | C2 | C4 | C10 | 111.284 | |
| C2 | C7 | H5 | 110.354 | C2 | C7 | H6 | 113.666 | |
| C2 | C7 | C12 | 102.752 | H3 | C4 | C10 | 123.500 | |
| C4 | C2 | C7 | 111.284 | C4 | C10 | H8 | 113.665 | |
| C4 | C10 | H9 | 110.355 | C4 | C10 | C12 | 102.752 | |
| H5 | C7 | H6 | 106.810 | H5 | C7 | C12 | 110.857 | |
| H6 | C7 | C12 | 112.460 | C7 | C12 | C10 | 104.161 | |
| C7 | C12 | H11 | 106.995 | C7 | C12 | C16 | 114.425 | |
| H8 | C10 | H9 | 106.810 | H8 | C10 | C12 | 112.459 | |
| H9 | C10 | C12 | 110.858 | C10 | C12 | H11 | 106.995 | |
| C10 | C12 | C16 | 114.425 | H11 | C12 | C16 | 109.315 | |
| C12 | C16 | H13 | 111.321 | C12 | C16 | H14 | 111.321 | |
| C12 | C16 | H15 | 110.507 | H13 | C16 | H14 | 107.817 | |
| H13 | C16 | H15 | 107.862 | H14 | C16 | H15 | 107.862 |