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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 | -48.141076 |
| Energy at 298.15K | -48.149995 |
| HF Energy | -47.633373 |
| Nuclear repulsion energy | 124.677085 |
| 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 | 3233 | 3124 | 7.03 | |||
| 2 | A | 3169 | 3063 | 66.12 | |||
| 3 | A | 3156 | 3049 | 33.40 | |||
| 4 | A | 3140 | 3034 | 30.04 | |||
| 5 | A | 3112 | 3007 | 32.36 | |||
| 6 | A | 3079 | 2975 | 73.56 | |||
| 7 | A | 3047 | 2944 | 60.03 | |||
| 8 | A | 3042 | 2939 | 35.57 | |||
| 9 | A | 1683 | 1627 | 25.85 | |||
| 10 | A | 1542 | 1490 | 0.67 | |||
| 11 | A | 1527 | 1475 | 1.99 | |||
| 12 | A | 1524 | 1472 | 8.07 | |||
| 13 | A | 1498 | 1448 | 10.11 | |||
| 14 | A | 1460 | 1411 | 8.05 | |||
| 15 | A | 1378 | 1331 | 4.73 | |||
| 16 | A | 1340 | 1295 | 5.65 | |||
| 17 | A | 1269 | 1226 | 33.96 | |||
| 18 | A | 1245 | 1204 | 4.69 | |||
| 19 | A | 1202 | 1162 | 44.39 | |||
| 20 | A | 1173 | 1134 | 2.96 | |||
| 21 | A | 1105 | 1068 | 1.30 | |||
| 22 | A | 1086 | 1049 | 2.46 | |||
| 23 | A | 1054 | 1018 | 4.81 | |||
| 24 | A | 1011 | 977 | 11.27 | |||
| 25 | A | 924 | 893 | 38.51 | |||
| 26 | A | 919 | 888 | 25.66 | |||
| 27 | A | 860 | 831 | 10.66 | |||
| 28 | A | 829 | 801 | 21.70 | |||
| 29 | A | 729 | 705 | 45.47 | |||
| 30 | A | 692 | 669 | 2.00 | |||
| 31 | A | 606 | 585 | 2.35 | |||
| 32 | A | 513 | 496 | 1.47 | |||
| 33 | A | 315 | 305 | 3.15 | |||
| 34 | A | 223 | 216 | 12.18 | |||
| 35 | A | 161 | 155 | 1.92 | |||
| 36 | A | 69 | 67 | 4.11 |
| A | B | C |
|---|---|---|
| 0.23515 | 0.10157 | 0.07411 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.435 | -0.837 | 0.062 |
| H2 | -1.934 | -1.391 | -0.755 |
| H3 | -1.756 | -1.226 | 1.049 |
| O4 | 0.054 | -1.147 | -0.061 |
| C5 | -1.584 | 0.741 | -0.046 |
| H6 | -2.200 | 1.137 | 0.789 |
| H7 | -2.065 | 1.039 | -1.004 |
| C8 | -0.106 | 1.216 | 0.028 |
| H9 | 0.216 | 2.262 | 0.062 |
| C10 | 2.269 | 0.001 | 0.008 |
| H11 | 2.616 | -0.527 | -0.905 |
| H12 | 2.730 | 1.009 | 0.041 |
| H13 | 2.607 | -0.582 | 0.890 |
| C14 | 0.748 | 0.122 | 0.001 |
| C1 | H2 | H3 | O4 | C5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | H13 | C14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1060 | 1.1084 | 1.5259 | 1.5888 | 2.2383 | 2.2479 | 2.4465 | 3.5120 | 3.7984 | 4.1766 | 4.5556 | 4.1341 | 2.3850 | H2 | 1.1060 | 1.8203 | 2.1194 | 2.2739 | 2.9742 | 2.4466 | 3.2792 | 4.3173 | 4.4927 | 4.6335 | 5.3047 | 4.8968 | 3.1704 | H3 | 1.1084 | 1.8203 | 2.1245 | 2.2583 | 2.4185 | 3.0728 | 3.1197 | 4.1274 | 4.3349 | 4.8395 | 5.1119 | 4.4131 | 3.0304 | O4 | 1.5259 | 2.1194 | 2.1245 | 2.4994 | 3.3194 | 3.1870 | 2.3703 | 3.4154 | 2.4959 | 2.7679 | 3.4375 | 2.7824 | 1.4471 | C5 | 1.5888 | 2.2739 | 2.2583 | 2.4994 | 1.1111 | 1.1121 | 1.5545 | 2.3596 | 3.9241 | 4.4706 | 4.3229 | 4.4939 | 2.4133 | H6 | 2.2383 | 2.9742 | 2.4185 | 3.3194 | 1.1111 | 1.8006 | 2.2300 | 2.7633 | 4.6774 | 5.3699 | 4.9881 | 5.1067 | 3.2161 | H7 | 2.2479 | 2.4466 | 3.0728 | 3.1870 | 1.1121 | 1.8006 | 2.2211 | 2.7993 | 4.5703 | 4.9371 | 4.9073 | 5.2958 | 3.1248 | C8 | 2.4465 | 3.2792 | 3.1197 | 2.3703 | 1.5545 | 2.2300 | 2.2211 | 1.0950 | 2.6682 | 3.3644 | 2.8432 | 3.3676 | 1.3887 | H9 | 3.5120 | 4.3173 | 4.1274 | 3.4154 | 2.3596 | 2.7633 | 2.7993 | 1.0950 | 3.0550 | 3.8047 | 2.8089 | 3.8074 | 2.2068 | C10 | 3.7984 | 4.4927 | 4.3349 | 2.4959 | 3.9241 | 4.6774 | 4.5703 | 2.6682 | 3.0550 | 1.1102 | 1.1085 | 1.1101 | 1.5262 | H11 | 4.1766 | 4.6335 | 4.8395 | 2.7679 | 4.4706 | 5.3699 | 4.9371 | 3.3644 | 3.8047 | 1.1102 | 1.8073 | 1.7958 | 2.1753 | H12 | 4.5556 | 5.3047 | 5.1119 | 3.4375 | 4.3229 | 4.9881 | 4.9073 | 2.8432 | 2.8089 | 1.1085 | 1.8073 | 1.8077 | 2.1717 | H13 | 4.1341 | 4.8968 | 4.4131 | 2.7824 | 4.4939 | 5.1067 | 5.2958 | 3.3676 | 3.8074 | 1.1101 | 1.7958 | 1.8077 | 2.1777 | C14 | 2.3850 | 3.1704 | 3.0304 | 1.4471 | 2.4133 | 3.2161 | 3.1248 | 1.3887 | 2.2068 | 1.5262 | 2.1753 | 2.1717 | 2.1777 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C14 | 106.656 | C1 | C5 | H6 | 110.756 | |
| C1 | C5 | H7 | 111.445 | C1 | C5 | C8 | 102.206 | |
| H2 | C1 | H3 | 110.580 | H2 | C1 | O4 | 106.176 | |
| H2 | C1 | C5 | 113.889 | H3 | C1 | O4 | 106.428 | |
| H3 | C1 | C5 | 112.491 | O4 | C1 | C5 | 106.712 | |
| O4 | C14 | C8 | 113.392 | O4 | C14 | C10 | 114.138 | |
| C5 | C8 | H9 | 124.986 | C5 | C8 | C14 | 110.032 | |
| H6 | C5 | H7 | 108.181 | H6 | C5 | C8 | 112.496 | |
| H7 | C5 | C8 | 111.731 | C8 | C14 | C10 | 132.466 | |
| H9 | C8 | C14 | 124.953 | H11 | C10 | H12 | 109.092 | |
| H11 | C10 | H13 | 107.960 | H11 | C10 | C14 | 110.205 | |
| H12 | C10 | H13 | 109.131 | H12 | C10 | C14 | 110.016 | |
| H13 | C10 | C14 | 110.394 |