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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -307.901454 |
| Energy at 298.15K | -307.913109 |
| HF Energy | -306.981681 |
| Nuclear repulsion energy | 266.482667 |
| 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 | 3212 | 3015 | 19.32 | |||
| 2 | A | 3208 | 3011 | 22.03 | |||
| 3 | A | 3128 | 2936 | 98.67 | |||
| 4 | A | 3113 | 2922 | 4.45 | |||
| 5 | A | 3067 | 2879 | 43.79 | |||
| 6 | A | 2993 | 2809 | 55.09 | |||
| 7 | A | 1572 | 1476 | 2.42 | |||
| 8 | A | 1565 | 1469 | 4.05 | |||
| 9 | A | 1548 | 1452 | 11.52 | |||
| 10 | A | 1531 | 1437 | 2.67 | |||
| 11 | A | 1472 | 1382 | 59.01 | |||
| 12 | A | 1431 | 1343 | 10.61 | |||
| 13 | A | 1308 | 1228 | 22.64 | |||
| 14 | A | 1221 | 1146 | 32.85 | |||
| 15 | A | 1209 | 1135 | 5.51 | |||
| 16 | A | 1173 | 1101 | 4.60 | |||
| 17 | A | 1117 | 1049 | 43.16 | |||
| 18 | A | 879 | 825 | 7.76 | |||
| 19 | A | 549 | 516 | 8.28 | |||
| 20 | A | 458 | 429 | 12.88 | |||
| 21 | A | 265 | 249 | 3.18 | |||
| 22 | A | 185 | 173 | 2.66 | |||
| 23 | A | 59 | 55 | 4.38 | |||
| 24 | A | 3208 | 3011 | 18.64 | |||
| 25 | A | 3191 | 2995 | 31.30 | |||
| 26 | A | 3127 | 2935 | 10.11 | |||
| 27 | A | 3065 | 2877 | 44.96 | |||
| 28 | A | 1573 | 1476 | 8.15 | |||
| 29 | A | 1555 | 1459 | 0.04 | |||
| 30 | A | 1546 | 1451 | 4.08 | |||
| 31 | A | 1534 | 1440 | 0.87 | |||
| 32 | A | 1453 | 1364 | 80.95 | |||
| 33 | A | 1264 | 1186 | 225.67 | |||
| 34 | A | 1214 | 1139 | 51.29 | |||
| 35 | A | 1209 | 1135 | 78.49 | |||
| 36 | A | 1125 | 1056 | 37.76 | |||
| 37 | A | 958 | 899 | 3.40 | |||
| 38 | A | 486 | 456 | 1.88 | |||
| 39 | A | 362 | 340 | 1.06 | |||
| 40 | A | 252 | 237 | 0.02 | |||
| 41 | A | 212 | 199 | 0.08 | |||
| 42 | A | 32 | 30 | 0.12 |
| A | B | C |
|---|---|---|
| 0.21904 | 0.07471 | 0.06256 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.468 | -0.511 | 1.109 |
| O2 | -0.468 | -0.511 | -1.109 |
| C3 | -0.468 | 0.268 | 2.291 |
| C4 | -0.468 | 0.268 | -2.291 |
| C5 | 0.094 | 0.145 | 0.000 |
| C6 | 1.613 | 0.027 | 0.000 |
| H7 | 0.547 | 0.484 | 2.650 |
| H8 | 0.547 | 0.484 | -2.650 |
| H9 | -0.989 | -0.322 | 3.046 |
| H10 | -0.989 | -0.322 | -3.046 |
| H11 | -1.001 | 1.217 | 2.144 |
| H12 | -1.001 | 1.217 | -2.144 |
| H13 | -0.218 | 1.207 | 0.000 |
| H14 | 1.868 | -1.036 | 0.000 |
| H15 | 2.046 | 0.501 | -0.885 |
| H16 | 2.046 | 0.501 | 0.885 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.2185 | 1.4155 | 3.4886 | 1.4062 | 2.4180 | 2.0964 | 4.0193 | 2.0149 | 4.1924 | 2.0836 | 3.7222 | 2.0602 | 2.6388 | 3.3648 | 2.7191 | O2 | 2.2185 | 3.4886 | 1.4155 | 1.4062 | 2.4180 | 4.0193 | 2.0964 | 4.1924 | 2.0149 | 3.7222 | 2.0836 | 2.0602 | 2.6388 | 2.7191 | 3.3648 | C3 | 1.4155 | 3.4886 | 4.5826 | 2.3624 | 3.1041 | 1.0978 | 5.0494 | 1.0909 | 5.3954 | 1.0988 | 4.5670 | 2.4889 | 3.5222 | 4.0578 | 2.8898 | C4 | 3.4886 | 1.4155 | 4.5826 | 2.3624 | 3.1041 | 5.0494 | 1.0978 | 5.3954 | 1.0909 | 4.5670 | 1.0988 | 2.4889 | 3.5222 | 2.8898 | 4.0578 | C5 | 1.4062 | 1.4062 | 2.3624 | 2.3624 | 1.5227 | 2.7100 | 2.7100 | 3.2670 | 3.2670 | 2.6356 | 2.6356 | 1.1066 | 2.1310 | 2.1724 | 2.1724 | C6 | 2.4180 | 2.4180 | 3.1041 | 3.1041 | 1.5227 | 2.8931 | 2.8931 | 4.0212 | 4.0212 | 3.5842 | 3.5842 | 2.1781 | 1.0924 | 1.0940 | 1.0940 | H7 | 2.0964 | 4.0193 | 1.0978 | 5.0494 | 2.7100 | 2.8931 | 5.3008 | 1.7793 | 5.9550 | 1.7861 | 5.0912 | 2.8516 | 3.3289 | 3.8407 | 2.3160 | H8 | 4.0193 | 2.0964 | 5.0494 | 1.0978 | 2.7100 | 2.8931 | 5.3008 | 5.9550 | 1.7793 | 5.0912 | 1.7861 | 2.8516 | 3.3289 | 2.3160 | 3.8407 | H9 | 2.0149 | 4.1924 | 1.0909 | 5.3954 | 3.2670 | 4.0212 | 1.7793 | 5.9550 | 6.0927 | 1.7842 | 5.4138 | 3.4947 | 4.2372 | 5.0347 | 3.8157 | H10 | 4.1924 | 2.0149 | 5.3954 | 1.0909 | 3.2670 | 4.0212 | 5.9550 | 1.7793 | 6.0927 | 5.4138 | 1.7842 | 3.4947 | 4.2372 | 3.8157 | 5.0347 | H11 | 2.0836 | 3.7222 | 1.0988 | 4.5670 | 2.6356 | 3.5842 | 1.7861 | 5.0912 | 1.7842 | 5.4138 | 4.2881 | 2.2827 | 4.2316 | 4.3565 | 3.3743 | H12 | 3.7222 | 2.0836 | 4.5670 | 1.0988 | 2.6356 | 3.5842 | 5.0912 | 1.7861 | 5.4138 | 1.7842 | 4.2881 | 2.2827 | 4.2316 | 3.3743 | 4.3565 | H13 | 2.0602 | 2.0602 | 2.4889 | 2.4889 | 1.1066 | 2.1781 | 2.8516 | 2.8516 | 3.4947 | 3.4947 | 2.2827 | 2.2827 | 3.0630 | 2.5317 | 2.5317 | H14 | 2.6388 | 2.6388 | 3.5222 | 3.5222 | 2.1310 | 1.0924 | 3.3289 | 3.3289 | 4.2372 | 4.2372 | 4.2316 | 4.2316 | 3.0630 | 1.7819 | 1.7819 | H15 | 3.3648 | 2.7191 | 4.0578 | 2.8898 | 2.1724 | 1.0940 | 3.8407 | 2.3160 | 5.0347 | 3.8157 | 4.3565 | 3.3743 | 2.5317 | 1.7819 | 1.7708 | H16 | 2.7191 | 3.3648 | 2.8898 | 4.0578 | 2.1724 | 1.0940 | 2.3160 | 3.8407 | 3.8157 | 5.0347 | 3.3743 | 4.3565 | 2.5317 | 1.7819 | 1.7708 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C3 | H7 | 112.439 | O1 | C3 | H9 | 106.286 | |
| O1 | C3 | H11 | 111.306 | O1 | C5 | O2 | 104.149 | |
| O1 | C5 | C6 | 111.232 | O1 | C5 | H13 | 109.567 | |
| O2 | C4 | H8 | 112.439 | O2 | C4 | H10 | 106.286 | |
| O2 | C4 | H12 | 111.306 | O2 | C5 | C6 | 111.232 | |
| O2 | C5 | H13 | 109.567 | C3 | O1 | C5 | 113.695 | |
| C4 | O2 | C5 | 113.695 | C5 | C6 | H14 | 108.025 | |
| C5 | C6 | H15 | 111.186 | C5 | C6 | H16 | 111.186 | |
| C6 | C5 | H13 | 110.883 | H7 | C3 | H9 | 108.778 | |
| H7 | C3 | H11 | 108.803 | H8 | C4 | H10 | 108.778 | |
| H8 | C4 | H12 | 108.803 | H9 | C3 | H11 | 109.136 | |
| H10 | C4 | H12 | 109.136 | H14 | C6 | H15 | 109.172 | |
| H14 | C6 | H16 | 109.172 | H15 | C6 | H16 | 108.067 |