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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -52.814587 |
| Energy at 298.15K | -52.823911 |
| Nuclear repulsion energy | 110.966567 |
| 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 | 3194 | 3086 | 2.57 | |||
| 2 | A | 3138 | 3033 | 108.48 | |||
| 3 | A | 3057 | 2954 | 87.55 | |||
| 4 | A | 3029 | 2927 | 10.35 | |||
| 5 | A | 1535 | 1483 | 5.15 | |||
| 6 | A | 1513 | 1462 | 1.70 | |||
| 7 | A | 1505 | 1454 | 3.86 | |||
| 8 | A | 1476 | 1426 | 0.62 | |||
| 9 | A | 1296 | 1252 | 0.52 | |||
| 10 | A | 1178 | 1138 | 16.81 | |||
| 11 | A | 1147 | 1109 | 6.65 | |||
| 12 | A | 1069 | 1033 | 81.30 | |||
| 13 | A | 844 | 816 | 3.50 | |||
| 14 | A | 556 | 538 | 9.18 | |||
| 15 | A | 291 | 281 | 9.43 | |||
| 16 | A | 142 | 137 | 0.93 | |||
| 17 | A | 92 | 89 | 4.62 | |||
| 18 | B | 3194 | 3086 | 86.48 | |||
| 19 | B | 3162 | 3055 | 47.52 | |||
| 20 | B | 3137 | 3031 | 30.66 | |||
| 21 | B | 3029 | 2927 | 128.24 | |||
| 22 | B | 1529 | 1478 | 7.40 | |||
| 23 | B | 1507 | 1456 | 5.06 | |||
| 24 | B | 1483 | 1433 | 1.98 | |||
| 25 | B | 1407 | 1359 | 20.42 | |||
| 26 | B | 1220 | 1178 | 3.33 | |||
| 27 | B | 1147 | 1108 | 1.28 | |||
| 28 | B | 1123 | 1086 | 123.33 | |||
| 29 | B | 1016 | 982 | 174.70 | |||
| 30 | B | 855 | 826 | 65.76 | |||
| 31 | B | 425 | 410 | 9.14 | |||
| 32 | B | 204 | 198 | 28.41 | |||
| 33 | B | 112 | 109 | 3.94 |
| A | B | C |
|---|---|---|
| 0.31257 | 0.10059 | 0.09392 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.989 |
| H2 | -0.740 | 0.554 | 1.600 |
| H3 | 0.740 | -0.554 | 1.600 |
| O4 | 0.812 | 0.920 | 0.182 |
| O5 | -0.812 | -0.920 | 0.182 |
| C6 | 0.000 | 1.890 | -0.607 |
| C7 | 0.000 | -1.890 | -0.607 |
| H8 | 0.737 | 2.562 | -1.079 |
| H9 | -0.737 | -2.562 | -1.079 |
| H10 | -0.602 | 1.364 | -1.374 |
| H11 | -0.671 | 2.463 | 0.070 |
| H12 | 0.602 | -1.364 | -1.374 |
| H13 | 0.671 | -2.463 | 0.070 |
| C1 | H2 | H3 | O4 | O5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1081 | 1.1081 | 1.4687 | 1.4687 | 2.4736 | 2.4736 | 3.3738 | 3.3738 | 2.7938 | 2.7138 | 2.7938 | 2.7138 | H2 | 1.1081 | 1.8489 | 2.1344 | 2.0461 | 2.6839 | 3.3748 | 3.6595 | 4.1089 | 3.0850 | 2.4482 | 3.7844 | 3.6657 | H3 | 1.1081 | 1.8489 | 2.0461 | 2.1344 | 3.3748 | 2.6839 | 4.1089 | 3.6595 | 3.7844 | 3.6657 | 3.0850 | 2.4482 | O4 | 1.4687 | 2.1344 | 2.0461 | 2.4542 | 1.4913 | 3.0293 | 2.0719 | 4.0139 | 2.1492 | 2.1443 | 2.7710 | 3.3879 | O5 | 1.4687 | 2.0461 | 2.1344 | 2.4542 | 3.0293 | 1.4913 | 4.0139 | 2.0719 | 2.7710 | 3.3879 | 2.1492 | 2.1443 | C6 | 2.4736 | 2.6839 | 3.3748 | 1.4913 | 3.0293 | 3.7803 | 1.1033 | 4.5372 | 1.1082 | 1.1122 | 3.3971 | 4.4567 | C7 | 2.4736 | 3.3748 | 2.6839 | 3.0293 | 1.4913 | 3.7803 | 4.5372 | 1.1033 | 3.3971 | 4.4567 | 1.1082 | 1.1122 | H8 | 3.3738 | 3.6595 | 4.1089 | 2.0719 | 4.0139 | 1.1033 | 4.5372 | 5.3313 | 1.8208 | 1.8201 | 3.9390 | 5.1553 | H9 | 3.3738 | 4.1089 | 3.6595 | 4.0139 | 2.0719 | 4.5372 | 1.1033 | 5.3313 | 3.9390 | 5.1553 | 1.8208 | 1.8201 | H10 | 2.7938 | 3.0850 | 3.7844 | 2.1492 | 2.7710 | 1.1082 | 3.3971 | 1.8208 | 3.9390 | 1.8157 | 2.9821 | 4.2842 | H11 | 2.7138 | 2.4482 | 3.6657 | 2.1443 | 3.3879 | 1.1122 | 4.4567 | 1.8201 | 5.1553 | 1.8157 | 4.2842 | 5.1066 | H12 | 2.7938 | 3.7844 | 3.0850 | 2.7710 | 2.1492 | 3.3971 | 1.1082 | 3.9390 | 1.8208 | 2.9821 | 4.2842 | 1.8157 | H13 | 2.7138 | 3.6657 | 2.4482 | 3.3879 | 2.1443 | 4.4567 | 1.1122 | 5.1553 | 1.8201 | 4.2842 | 5.1066 | 1.8157 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C6 | 113.373 | C1 | O5 | C7 | 113.373 | |
| H2 | C1 | H3 | 113.084 | H2 | C1 | O4 | 111.080 | |
| H2 | C1 | O5 | 104.255 | H3 | C1 | O4 | 104.255 | |
| H3 | C1 | O5 | 111.080 | O4 | C1 | O5 | 113.335 | |
| O4 | C6 | H8 | 104.996 | O4 | C6 | H10 | 110.677 | |
| O4 | C6 | H11 | 110.050 | O5 | C7 | H9 | 104.996 | |
| O5 | C7 | H12 | 110.677 | O5 | C7 | H13 | 110.050 | |
| H8 | C6 | H10 | 110.840 | H8 | C6 | H11 | 110.479 | |
| H9 | C7 | H12 | 110.840 | H9 | C7 | H13 | 110.479 | |
| H10 | C6 | H11 | 109.720 | H12 | C7 | H13 | 109.720 |
Electronic state