| |
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 | -231.351881 |
| Energy at 298.15K | -231.360076 |
| HF Energy | -230.883348 |
| Nuclear repulsion energy | 169.396722 |
| 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 | 3289 | 3175 | 16.23 | |||
| 2 | A | 3172 | 3062 | 5.68 | |||
| 3 | A | 3156 | 3047 | 39.56 | |||
| 4 | A | 3137 | 3028 | 47.38 | |||
| 5 | A | 3135 | 3027 | 18.65 | |||
| 6 | A | 3083 | 2976 | 45.35 | |||
| 7 | A | 3035 | 2929 | 28.44 | |||
| 8 | A | 3017 | 2913 | 57.86 | |||
| 9 | A | 1654 | 1597 | 109.41 | |||
| 10 | A | 1550 | 1496 | 3.38 | |||
| 11 | A | 1542 | 1488 | 6.54 | |||
| 12 | A | 1523 | 1471 | 6.88 | |||
| 13 | A | 1465 | 1414 | 7.49 | |||
| 14 | A | 1458 | 1407 | 11.81 | |||
| 15 | A | 1415 | 1366 | 61.66 | |||
| 16 | A | 1345 | 1298 | 0.92 | |||
| 17 | A | 1302 | 1257 | 0.11 | |||
| 18 | A | 1186 | 1145 | 23.25 | |||
| 19 | A | 1165 | 1124 | 65.78 | |||
| 20 | A | 1129 | 1090 | 101.94 | |||
| 21 | A | 1064 | 1027 | 95.44 | |||
| 22 | A | 975 | 941 | 37.93 | |||
| 23 | A | 951 | 918 | 55.34 | |||
| 24 | A | 852 | 822 | 1.63 | |||
| 25 | A | 803 | 775 | 5.47 | |||
| 26 | A | 764 | 738 | 59.53 | |||
| 27 | A | 683 | 659 | 2.37 | |||
| 28 | A | 471 | 454 | 1.21 | |||
| 29 | A | 418 | 403 | 3.02 | |||
| 30 | A | 246 | 238 | 0.90 | |||
| 31 | A | 203 | 196 | 1.32 | |||
| 32 | A | 80 | 78 | 7.40 | |||
| 33 | A | 54 | 52 | 0.76 |
| A | B | C |
|---|---|---|
| 0.75180 | 0.07460 | 0.07014 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -2.506 | -0.297 | 0.067 |
| H2 | -2.530 | -1.372 | 0.255 |
| H3 | -3.449 | 0.247 | -0.001 |
| C4 | -1.327 | 0.365 | -0.100 |
| H5 | -1.276 | 1.445 | -0.291 |
| O6 | -0.082 | -0.318 | -0.085 |
| C7 | 1.114 | 0.551 | 0.141 |
| H8 | 1.062 | 0.973 | 1.162 |
| H9 | 1.103 | 1.377 | -0.598 |
| C10 | 2.349 | -0.353 | -0.040 |
| H11 | 2.323 | -1.181 | 0.687 |
| H12 | 2.365 | -0.775 | -1.058 |
| H13 | 3.273 | 0.233 | 0.119 |
| C1 | H2 | H3 | C4 | H5 | O6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0917 | 1.0913 | 1.3624 | 2.1632 | 2.4294 | 3.7193 | 3.9428 | 4.0333 | 4.8571 | 4.9484 | 5.0223 | 5.8038 | H2 | 1.0917 | 1.8801 | 2.1424 | 3.1323 | 2.6874 | 4.1221 | 4.3846 | 4.6347 | 4.9933 | 4.8758 | 5.1032 | 6.0224 | H3 | 1.0913 | 1.8801 | 2.1276 | 2.4986 | 3.4158 | 4.5760 | 4.7151 | 4.7278 | 5.8298 | 5.9861 | 5.9976 | 6.7235 | C4 | 1.3624 | 2.1424 | 2.1276 | 1.0989 | 1.4203 | 2.4605 | 2.7699 | 2.6788 | 3.7465 | 4.0414 | 3.9812 | 4.6074 | H5 | 2.1632 | 3.1323 | 2.4986 | 1.0989 | 2.1396 | 2.5887 | 2.7937 | 2.3993 | 4.0548 | 4.5617 | 4.3331 | 4.7259 | O6 | 2.4294 | 2.6874 | 3.4158 | 1.4203 | 2.1396 | 1.4952 | 2.1282 | 2.1298 | 2.4317 | 2.6691 | 2.6725 | 3.4057 | C7 | 3.7193 | 4.1221 | 4.5760 | 2.4605 | 2.5887 | 1.4952 | 1.1065 | 1.1078 | 1.5410 | 2.1814 | 2.1815 | 2.1821 | H8 | 3.9428 | 4.3846 | 4.7151 | 2.7699 | 2.7937 | 2.1282 | 1.1065 | 1.8060 | 2.2044 | 2.5404 | 3.1115 | 2.5540 | H9 | 4.0333 | 4.6347 | 4.7278 | 2.6788 | 2.3993 | 2.1298 | 1.1078 | 1.8060 | 2.2038 | 3.1114 | 2.5368 | 2.5560 | C10 | 4.8571 | 4.9933 | 5.8298 | 3.7465 | 4.0548 | 2.4317 | 1.5410 | 2.2044 | 2.2038 | 1.1022 | 1.1022 | 1.1054 | H11 | 4.9484 | 4.8758 | 5.9861 | 4.0414 | 4.5617 | 2.6691 | 2.1814 | 2.5404 | 3.1114 | 1.1022 | 1.7922 | 1.7955 | H12 | 5.0223 | 5.1032 | 5.9976 | 3.9812 | 4.3331 | 2.6725 | 2.1815 | 3.1115 | 2.5368 | 1.1022 | 1.7922 | 1.7963 | H13 | 5.8038 | 6.0224 | 6.7235 | 4.6074 | 4.7259 | 3.4057 | 2.1821 | 2.5540 | 2.5560 | 1.1054 | 1.7955 | 1.7963 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H5 | 122.658 | C1 | C4 | O6 | 121.616 | |
| H2 | C1 | H3 | 118.921 | H2 | C1 | C4 | 121.225 | |
| H3 | C1 | C4 | 119.849 | C4 | O6 | C7 | 115.092 | |
| H5 | C4 | O6 | 115.688 | O6 | C7 | H8 | 108.855 | |
| O6 | C7 | H9 | 108.900 | O6 | C7 | C10 | 106.424 | |
| C7 | C10 | H11 | 110.128 | C7 | C10 | H12 | 110.138 | |
| C7 | C10 | H13 | 109.999 | H8 | C7 | H9 | 109.297 | |
| H8 | C7 | C10 | 111.694 | H9 | C7 | C10 | 111.567 | |
| H11 | C10 | H12 | 108.781 | H11 | C10 | H13 | 108.846 | |
| H12 | C10 | H13 | 108.915 |