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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 | -59.967375 |
| Energy at 298.15K | -59.978985 |
| HF Energy | -59.130860 |
| Nuclear repulsion energy | 152.128925 |
| 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 | 3207 | 3045 | 41.78 | |||
| 2 | A | 3205 | 3043 | 20.09 | |||
| 3 | A | 3203 | 3041 | 22.01 | |||
| 4 | A | 3189 | 3028 | 44.72 | |||
| 5 | A | 3136 | 2978 | 83.35 | |||
| 6 | A | 3132 | 2974 | 50.85 | |||
| 7 | A | 3094 | 2937 | 11.60 | |||
| 8 | A | 3052 | 2898 | 64.78 | |||
| 9 | A | 3051 | 2896 | 75.27 | |||
| 10 | A | 3001 | 2849 | 75.04 | |||
| 11 | A | 1538 | 1460 | 5.39 | |||
| 12 | A | 1533 | 1456 | 3.61 | |||
| 13 | A | 1530 | 1453 | 4.66 | |||
| 14 | A | 1519 | 1442 | 2.03 | |||
| 15 | A | 1513 | 1437 | 11.41 | |||
| 16 | A | 1507 | 1431 | 3.32 | |||
| 17 | A | 1499 | 1424 | 3.85 | |||
| 18 | A | 1498 | 1422 | 0.74 | |||
| 19 | A | 1443 | 1370 | 59.84 | |||
| 20 | A | 1417 | 1345 | 70.84 | |||
| 21 | A | 1393 | 1322 | 7.88 | |||
| 22 | A | 1271 | 1206 | 19.01 | |||
| 23 | A | 1225 | 1163 | 135.04 | |||
| 24 | A | 1187 | 1127 | 21.88 | |||
| 25 | A | 1185 | 1125 | 2.37 | |||
| 26 | A | 1174 | 1114 | 142.98 | |||
| 27 | A | 1168 | 1109 | 89.33 | |||
| 28 | A | 1148 | 1090 | 12.11 | |||
| 29 | A | 1089 | 1034 | 47.69 | |||
| 30 | A | 1079 | 1025 | 47.43 | |||
| 31 | A | 925 | 878 | 6.09 | |||
| 32 | A | 858 | 814 | 6.45 | |||
| 33 | A | 532 | 505 | 9.43 | |||
| 34 | A | 477 | 453 | 3.24 | |||
| 35 | A | 439 | 417 | 10.57 | |||
| 36 | A | 354 | 336 | 1.52 | |||
| 37 | A | 287 | 272 | 0.84 | |||
| 38 | A | 240 | 228 | 2.64 | |||
| 39 | A | 211 | 200 | 0.43 | |||
| 40 | A | 194 | 184 | 1.24 | |||
| 41 | A | 61 | 58 | 5.24 | |||
| 42 | A | 49 | 46 | 1.03 |
| A | B | C |
|---|---|---|
| 0.21715 | 0.07367 | 0.06176 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.158 | -0.422 | -0.550 |
| O2 | -1.070 | -0.629 | -0.466 |
| C3 | 2.321 | -0.429 | 0.286 |
| C4 | -2.295 | -0.454 | 0.256 |
| C5 | 0.013 | 0.076 | 0.130 |
| C6 | -0.104 | 1.601 | -0.059 |
| H7 | 2.601 | 0.591 | 0.619 |
| H8 | -2.708 | 0.567 | 0.139 |
| H9 | 3.134 | -0.839 | -0.332 |
| H10 | -3.003 | -1.179 | -0.172 |
| H11 | 2.169 | -1.073 | 1.175 |
| H12 | -2.157 | -0.668 | 1.335 |
| H13 | 0.071 | -0.189 | 1.213 |
| H14 | -0.232 | 1.807 | -1.135 |
| H15 | -0.958 | 2.019 | 0.502 |
| H16 | 0.815 | 2.099 | 0.299 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.2396 | 1.4322 | 3.5463 | 1.4216 | 2.4345 | 2.1154 | 4.0499 | 2.0314 | 4.2466 | 2.1022 | 3.8216 | 2.0841 | 2.6918 | 3.3976 | 2.6821 | O2 | 2.2396 | 3.4796 | 1.4328 | 1.4238 | 2.4645 | 4.0179 | 2.1167 | 4.2119 | 2.0311 | 3.6581 | 2.1043 | 2.0771 | 2.6622 | 2.8220 | 3.4033 | C3 | 1.4322 | 3.4796 | 4.6167 | 2.3674 | 3.1808 | 1.1083 | 5.1291 | 1.1005 | 5.3967 | 1.1084 | 4.6057 | 2.4456 | 3.6793 | 4.0975 | 2.9421 | C4 | 3.5463 | 1.4328 | 4.6167 | 2.3719 | 3.0201 | 5.0193 | 1.1067 | 5.4748 | 1.1005 | 4.5997 | 1.1094 | 2.5659 | 3.3617 | 2.8215 | 4.0236 | C5 | 1.4216 | 1.4238 | 2.3674 | 2.3719 | 1.5412 | 2.6831 | 2.7656 | 3.2849 | 3.2813 | 2.6564 | 2.5915 | 1.1158 | 2.1585 | 2.2040 | 2.1826 | C6 | 2.4345 | 2.4645 | 3.1808 | 3.0201 | 1.5412 | 2.9656 | 2.8091 | 4.0638 | 4.0184 | 3.7195 | 3.3622 | 2.2022 | 1.1035 | 1.1041 | 1.1045 | H7 | 2.1154 | 4.0179 | 1.1083 | 5.0193 | 2.6831 | 2.9656 | 5.3307 | 1.7984 | 5.9300 | 1.8061 | 4.9731 | 2.7131 | 3.5473 | 3.8364 | 2.3592 | H8 | 4.0499 | 2.1167 | 5.1291 | 1.1067 | 2.7656 | 2.8091 | 5.3307 | 6.0278 | 1.7977 | 5.2485 | 1.8052 | 3.0734 | 3.0485 | 2.3029 | 3.8452 | H9 | 2.0314 | 4.2119 | 1.1005 | 5.4748 | 3.2849 | 4.0638 | 1.7984 | 6.0278 | 6.1491 | 1.8042 | 5.5502 | 3.4918 | 4.3570 | 5.0608 | 3.7960 | H10 | 4.2466 | 2.0311 | 5.3967 | 1.1005 | 3.2813 | 4.0184 | 5.9300 | 1.7977 | 6.1491 | 5.3459 | 1.8031 | 3.5140 | 4.1862 | 3.8554 | 5.0543 | H11 | 2.1022 | 3.6581 | 1.1084 | 4.5997 | 2.6564 | 3.7195 | 1.8061 | 5.2485 | 1.8042 | 5.3459 | 4.3477 | 2.2770 | 4.4039 | 4.4483 | 3.5579 | H12 | 3.8216 | 2.1043 | 4.6057 | 1.1094 | 2.5915 | 3.3622 | 4.9731 | 1.8052 | 5.5502 | 1.8031 | 4.3477 | 2.2818 | 3.9917 | 3.0575 | 4.1905 | H13 | 2.0841 | 2.0771 | 2.4456 | 2.5659 | 1.1158 | 2.2022 | 2.7131 | 3.0734 | 3.4918 | 3.5140 | 2.2770 | 2.2818 | 3.0964 | 2.5370 | 2.5734 | H14 | 2.6918 | 2.6622 | 3.6793 | 3.3617 | 2.1585 | 1.1035 | 3.5473 | 3.0485 | 4.3570 | 4.1862 | 4.4039 | 3.9917 | 3.0964 | 1.8035 | 1.7993 | H15 | 3.3976 | 2.8220 | 4.0975 | 2.8215 | 2.2040 | 1.1041 | 3.8364 | 2.3029 | 5.0608 | 3.8554 | 4.4483 | 3.0575 | 2.5370 | 1.8035 | 1.7864 | H16 | 2.6821 | 3.4033 | 2.9421 | 4.0236 | 2.1826 | 1.1045 | 2.3592 | 3.8452 | 3.7960 | 5.0543 | 3.5579 | 4.1905 | 2.5734 | 1.7993 | 1.7864 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C3 | H7 | 112.115 | O1 | C3 | H9 | 105.919 | |
| O1 | C3 | H11 | 111.039 | O1 | C5 | O2 | 103.830 | |
| O1 | C5 | C6 | 110.444 | O1 | C5 | H13 | 109.853 | |
| O2 | C4 | H8 | 112.286 | O2 | C4 | H10 | 105.855 | |
| O2 | C4 | H12 | 111.100 | O2 | C5 | C6 | 112.389 | |
| O2 | C5 | H13 | 109.146 | C3 | O1 | C5 | 112.106 | |
| C4 | O2 | C5 | 112.264 | C5 | C6 | H14 | 108.267 | |
| C5 | C6 | H15 | 111.791 | C5 | C6 | H16 | 110.073 | |
| C6 | C5 | H13 | 110.942 | H7 | C3 | H9 | 109.022 | |
| H7 | C3 | H11 | 109.132 | H8 | C4 | H10 | 109.070 | |
| H8 | C4 | H12 | 109.089 | H9 | C3 | H11 | 109.535 | |
| H10 | C4 | H12 | 109.353 | H14 | C6 | H15 | 109.564 | |
| H14 | C6 | H16 | 109.150 | H15 | C6 | H16 | 107.966 |