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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 | -193.154632 |
| Energy at 298.15K | -193.166135 |
| HF Energy | -192.889072 |
| Nuclear repulsion energy | 184.462477 |
| 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 | 3535 | 3143 | 17.49 | |||
| 2 | A | 3529 | 3137 | 1.10 | |||
| 3 | A | 3529 | 3137 | 1.09 | |||
| 4 | A | 3525 | 3133 | 0.38 | |||
| 5 | A | 3523 | 3132 | 0.52 | |||
| 6 | A | 3417 | 3038 | 1.60 | |||
| 7 | A | 3412 | 3033 | 10.21 | |||
| 8 | A | 3412 | 3033 | 8.49 | |||
| 9 | A | 3408 | 3030 | 0.06 | |||
| 10 | A | 3408 | 3029 | 3.93 | |||
| 11 | A | 1740 | 1546 | 0.00 | |||
| 12 | A | 1725 | 1533 | 0.35 | |||
| 13 | A | 1725 | 1533 | 0.33 | |||
| 14 | A | 1715 | 1524 | 0.01 | |||
| 15 | A | 1712 | 1522 | 0.10 | |||
| 16 | A | 1538 | 1367 | 5.89 | |||
| 17 | A | 1538 | 1367 | 5.89 | |||
| 18 | A | 1527 | 1357 | 0.02 | |||
| 19 | A | 1491 | 1325 | 0.15 | |||
| 20 | A | 1468 | 1305 | 0.00 | |||
| 21 | A | 1429 | 1270 | 0.48 | |||
| 22 | A | 1392 | 1238 | 0.49 | |||
| 23 | A | 1379 | 1226 | 0.26 | |||
| 24 | A | 1357 | 1206 | 0.57 | |||
| 25 | A | 1346 | 1196 | 0.03 | |||
| 26 | A | 1201 | 1067 | 0.02 | |||
| 27 | A | 1173 | 1043 | 0.01 | |||
| 28 | A | 1120 | 995 | 0.17 | |||
| 29 | A | 1091 | 970 | 0.35 | |||
| 30 | A | 1025 | 911 | 0.24 | |||
| 31 | A | 1022 | 909 | 0.20 | |||
| 32 | A | 982 | 873 | 0.00 | |||
| 33 | A | 946 | 841 | 0.31 | |||
| 34 | A | 901 | 801 | 0.22 | |||
| 35 | A | 843 | 750 | 0.61 | |||
| 36 | A | 683 | 607 | 0.08 | |||
| 37 | A | 600 | 533 | 1.59 | |||
| 38 | A | 239 | 213 | 0.00 | |||
| 39 | A | 7 | 6 | 0.00 |
| A | B | C |
|---|---|---|
| 0.20966 | 0.20952 | 0.12030 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.043 | -0.753 | 0.241 |
| C2 | -0.376 | 1.259 | 0.122 |
| C3 | -1.326 | 0.005 | 0.014 |
| C4 | -0.389 | -1.249 | -0.148 |
| C5 | 1.058 | 0.737 | -0.229 |
| H6 | -0.388 | 1.652 | 1.155 |
| H7 | -0.693 | 2.076 | -0.550 |
| H8 | -2.010 | 0.097 | -0.849 |
| H9 | -1.951 | -0.085 | 0.921 |
| H10 | -0.391 | -1.587 | -1.201 |
| H11 | -0.720 | -2.098 | 0.477 |
| H12 | 1.840 | -1.356 | -0.230 |
| H13 | 1.177 | -0.801 | 1.338 |
| H14 | 1.221 | 0.781 | -1.322 |
| H15 | 1.852 | 1.330 | 0.261 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4646 | 2.4975 | 1.5648 | 1.5618 | 2.9441 | 3.4122 | 3.3510 | 3.1417 | 2.1978 | 2.2304 | 1.1052 | 1.1060 | 2.1968 | 2.2342 | C2 | 2.4646 | 1.5760 | 2.5225 | 1.5664 | 1.1056 | 1.1050 | 2.2275 | 2.2187 | 3.1383 | 3.3929 | 3.4459 | 2.8516 | 2.2057 | 2.2338 | C3 | 2.4975 | 1.5760 | 1.5743 | 2.5055 | 2.2124 | 2.2376 | 1.1051 | 1.1051 | 2.2107 | 2.2374 | 3.4551 | 2.9435 | 2.9790 | 3.4516 | C4 | 1.5648 | 2.5225 | 1.5743 | 2.4588 | 3.1810 | 3.3636 | 2.2204 | 2.2220 | 1.1057 | 1.1051 | 2.2334 | 2.2044 | 2.8449 | 3.4411 | C5 | 1.5618 | 1.5664 | 2.5055 | 2.4588 | 2.2009 | 2.2283 | 3.1951 | 3.3243 | 2.9060 | 3.4201 | 2.2342 | 2.1983 | 1.1060 | 1.1052 | H6 | 2.9441 | 1.1056 | 2.2124 | 3.1810 | 2.2009 | 1.7837 | 3.0114 | 2.3488 | 4.0057 | 3.8257 | 3.9917 | 2.9156 | 3.0793 | 2.4330 | H7 | 3.4122 | 1.1050 | 2.2376 | 3.3636 | 2.2283 | 1.7837 | 2.3962 | 2.9015 | 3.7329 | 4.2990 | 4.2781 | 3.9167 | 2.4367 | 2.7737 | H8 | 3.3510 | 2.2275 | 1.1051 | 2.2204 | 3.1951 | 3.0114 | 2.3962 | 1.7804 | 2.3624 | 2.8703 | 4.1615 | 3.9675 | 3.3368 | 4.2032 | H9 | 3.1417 | 2.2187 | 1.1051 | 2.2220 | 3.3243 | 2.3488 | 2.9015 | 1.7804 | 3.0320 | 2.4005 | 4.1607 | 3.2350 | 3.9803 | 4.1107 | H10 | 2.1978 | 3.1383 | 2.2107 | 1.1057 | 2.9060 | 4.0057 | 3.7329 | 2.3624 | 3.0320 | 1.7850 | 2.4441 | 3.0852 | 2.8675 | 3.9591 | H11 | 2.2304 | 3.3929 | 2.2374 | 1.1051 | 3.4201 | 3.8257 | 4.2990 | 2.8703 | 2.4005 | 1.7850 | 2.7581 | 2.4535 | 3.9110 | 4.2910 | H12 | 1.1052 | 3.4459 | 3.4551 | 2.2334 | 2.2342 | 3.9917 | 4.2781 | 4.1615 | 4.1607 | 2.4441 | 2.7581 | 1.7905 | 2.4785 | 2.7304 | H13 | 1.1060 | 2.8516 | 2.9435 | 2.2044 | 2.1983 | 2.9156 | 3.9167 | 3.9675 | 3.2350 | 3.0852 | 2.4535 | 1.7905 | 3.0948 | 2.4812 | H14 | 2.1968 | 2.2057 | 2.9790 | 2.8449 | 1.1060 | 3.0793 | 2.4367 | 3.3368 | 3.9803 | 2.8675 | 3.9110 | 2.4785 | 3.0948 | 1.7897 | H15 | 2.2342 | 2.2338 | 3.4516 | 3.4411 | 1.1052 | 2.4330 | 2.7737 | 4.2032 | 4.1107 | 3.9591 | 4.2910 | 2.7304 | 2.4812 | 1.7897 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 105.427 | C1 | C4 | H10 | 109.574 | |
| C1 | C4 | H11 | 112.167 | C1 | C5 | C2 | 103.974 | |
| C1 | C5 | H14 | 109.687 | C1 | C5 | H15 | 112.682 | |
| C2 | C3 | C4 | 106.398 | C2 | C3 | H8 | 111.154 | |
| C2 | C3 | H9 | 110.463 | C2 | C5 | H14 | 110.058 | |
| C2 | C5 | H15 | 112.319 | C3 | C2 | C5 | 105.756 | |
| C3 | C2 | H6 | 109.944 | C3 | C2 | H7 | 111.955 | |
| C3 | C4 | H10 | 109.924 | C3 | C4 | H11 | 112.051 | |
| C4 | C1 | C5 | 103.704 | C4 | C1 | H12 | 112.403 | |
| C4 | C1 | H13 | 110.068 | C4 | C3 | H8 | 110.710 | |
| C4 | C3 | H9 | 110.835 | C5 | C1 | H12 | 112.677 | |
| C5 | C1 | H13 | 109.798 | C5 | C2 | H6 | 109.714 | |
| C5 | C2 | H7 | 111.894 | H6 | C2 | H7 | 107.582 | |
| H8 | C3 | H9 | 107.325 | H10 | C4 | H11 | 107.689 | |
| H12 | C1 | H13 | 108.142 | H14 | C5 | H15 | 108.078 |