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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 | -304.466919 |
| Energy at 298.15K | -304.471747 |
| HF Energy | -303.551038 |
| Nuclear repulsion energy | 217.231443 |
| 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 | 3318 | 3153 | 0.33 | |||
| 2 | A | 3211 | 3051 | 0.79 | |||
| 3 | A | 3199 | 3040 | 0.26 | |||
| 4 | A | 3129 | 2974 | 1.46 | |||
| 5 | A | 1952 | 1855 | 312.75 | |||
| 6 | A | 1767 | 1679 | 253.29 | |||
| 7 | A | 1480 | 1406 | 16.83 | |||
| 8 | A | 1433 | 1362 | 2.77 | |||
| 9 | A | 1288 | 1224 | 85.07 | |||
| 10 | A | 1225 | 1164 | 2.23 | |||
| 11 | A | 1137 | 1080 | 1.20 | |||
| 12 | A | 1031 | 980 | 171.02 | |||
| 13 | A | 1004 | 954 | 2.62 | |||
| 14 | A | 990 | 941 | 1.82 | |||
| 15 | A | 922 | 876 | 154.21 | |||
| 16 | A | 828 | 787 | 34.74 | |||
| 17 | A | 791 | 752 | 69.48 | |||
| 18 | A | 741 | 704 | 0.68 | |||
| 19 | A | 678 | 644 | 0.09 | |||
| 20 | A | 533 | 506 | 3.20 | |||
| 21 | A | 516 | 490 | 3.22 | |||
| 22 | A | 446 | 423 | 4.26 | |||
| 23 | A | 316 | 300 | 0.55 | |||
| 24 | A | 123 | 117 | 0.58 |
| A | B | C |
|---|---|---|
| 0.40450 | 0.09262 | 0.07647 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -2.263 | -0.154 | -0.000 |
| H2 | -2.682 | -1.152 | -0.000 |
| H3 | -2.933 | 0.696 | -0.000 |
| O4 | 0.040 | -0.974 | 0.000 |
| C5 | 1.047 | -0.006 | -0.000 |
| O6 | 2.222 | -0.186 | -0.000 |
| C7 | 0.054 | 1.156 | 0.000 |
| H8 | 0.090 | 1.780 | -0.896 |
| H9 | 0.090 | 1.780 | 0.896 |
| C10 | -0.949 | 0.033 | 0.000 |
| C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0828 | 1.0821 | 2.4443 | 3.3135 | 4.4851 | 2.6622 | 3.1747 | 3.1747 | 1.3276 | H2 | 1.0828 | 1.8651 | 2.7280 | 3.9019 | 4.9988 | 3.5806 | 4.1335 | 4.1335 | 2.1003 | H3 | 1.0821 | 1.8651 | 3.4093 | 4.0412 | 5.2296 | 3.0223 | 3.3337 | 3.3338 | 2.0919 | O4 | 2.4443 | 2.7280 | 3.4093 | 1.3972 | 2.3203 | 2.1304 | 2.8960 | 2.8960 | 1.4109 | C5 | 3.3135 | 3.9019 | 4.0412 | 1.3972 | 1.1886 | 1.5286 | 2.2150 | 2.2149 | 1.9961 | O6 | 4.4851 | 4.9988 | 5.2296 | 2.3203 | 1.1886 | 2.5496 | 3.0348 | 3.0348 | 3.1782 | C7 | 2.6622 | 3.5806 | 3.0223 | 2.1304 | 1.5286 | 2.5496 | 1.0917 | 1.0917 | 1.5061 | H8 | 3.1747 | 4.1335 | 3.3337 | 2.8960 | 2.2150 | 3.0348 | 1.0917 | 1.7911 | 2.2208 | H9 | 3.1747 | 4.1335 | 3.3338 | 2.8960 | 2.2149 | 3.0348 | 1.0917 | 1.7911 | 2.2208 | C10 | 1.3276 | 2.1003 | 2.0919 | 1.4109 | 1.9961 | 3.1782 | 1.5061 | 2.2208 | 2.2208 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C10 | O4 | 126.369 | C1 | C10 | C7 | 139.853 | |
| H2 | C1 | H3 | 118.973 | H2 | C1 | C10 | 120.891 | |
| H3 | C1 | C10 | 120.136 | O4 | C5 | O6 | 127.435 | |
| O4 | C5 | C7 | 93.354 | O4 | C10 | C7 | 93.778 | |
| C5 | O4 | C10 | 90.609 | C5 | C7 | H8 | 114.380 | |
| C5 | C7 | H9 | 114.379 | C5 | C7 | C10 | 82.258 | |
| O6 | C5 | C7 | 139.210 | H8 | C7 | H9 | 110.244 | |
| H8 | C7 | C10 | 116.598 | H9 | C7 | C10 | 116.597 |