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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 | -234.689003 |
| Energy at 298.15K | -234.699849 |
| HF Energy | -234.689003 |
| Nuclear repulsion energy | 233.045361 |
| 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 | 3175 | 3064 | 23.79 | |||
| 2 | A | 3108 | 3000 | 26.22 | |||
| 3 | A | 3098 | 2989 | 46.67 | |||
| 4 | A | 3058 | 2951 | 38.32 | |||
| 5 | A | 3057 | 2950 | 52.41 | |||
| 6 | A | 3042 | 2936 | 37.42 | |||
| 7 | A | 3035 | 2929 | 10.86 | |||
| 8 | A | 3011 | 2906 | 47.12 | |||
| 9 | A | 2995 | 2890 | 48.10 | |||
| 10 | A | 2995 | 2890 | 49.40 | |||
| 11 | A | 1716 | 1656 | 2.23 | |||
| 12 | A | 1514 | 1461 | 0.17 | |||
| 13 | A | 1501 | 1448 | 4.45 | |||
| 14 | A | 1495 | 1443 | 0.91 | |||
| 15 | A | 1492 | 1439 | 3.95 | |||
| 16 | A | 1490 | 1438 | 1.79 | |||
| 17 | A | 1415 | 1366 | 0.31 | |||
| 18 | A | 1362 | 1314 | 0.67 | |||
| 19 | A | 1327 | 1281 | 0.13 | |||
| 20 | A | 1321 | 1275 | 3.36 | |||
| 21 | A | 1283 | 1238 | 0.97 | |||
| 22 | A | 1247 | 1203 | 2.33 | |||
| 23 | A | 1232 | 1188 | 1.13 | |||
| 24 | A | 1168 | 1128 | 1.30 | |||
| 25 | A | 1148 | 1108 | 1.16 | |||
| 26 | A | 1089 | 1051 | 0.88 | |||
| 27 | A | 1039 | 1003 | 3.11 | |||
| 28 | A | 1027 | 991 | 4.74 | |||
| 29 | A | 1022 | 986 | 4.36 | |||
| 30 | A | 938 | 905 | 1.42 | |||
| 31 | A | 916 | 883 | 0.47 | |||
| 32 | A | 895 | 864 | 0.46 | |||
| 33 | A | 871 | 840 | 0.49 | |||
| 34 | A | 837 | 808 | 5.97 | |||
| 35 | A | 800 | 772 | 4.86 | |||
| 36 | A | 644 | 622 | 1.31 | |||
| 37 | A | 570 | 550 | 0.13 | |||
| 38 | A | 438 | 423 | 2.44 | |||
| 39 | A | 308 | 297 | 0.55 | |||
| 40 | A | 239 | 231 | 1.64 | |||
| 41 | A | 181 | 175 | 0.52 | |||
| 42 | A | 130 | 126 | 0.06 |
| A | B | C |
|---|---|---|
| 0.23203 | 0.10092 | 0.07477 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.757 | 0.073 | -0.001 |
| H2 | -0.336 | 2.179 | -0.069 |
| C3 | 0.027 | 1.156 | -0.023 |
| H4 | -2.659 | -0.448 | 0.860 |
| H5 | -2.612 | -0.554 | -0.895 |
| H6 | -2.683 | 1.037 | -0.111 |
| C7 | -2.253 | 0.034 | -0.040 |
| H8 | -0.033 | -1.611 | 1.139 |
| H9 | -0.255 | -1.980 | -0.563 |
| C10 | 0.070 | -1.191 | 0.127 |
| H11 | 1.757 | -0.905 | -1.208 |
| H12 | 2.261 | -1.230 | 0.449 |
| C13 | 1.513 | -0.712 | -0.158 |
| H14 | 1.881 | 1.078 | 1.083 |
| H15 | 2.116 | 1.364 | -0.634 |
| C16 | 1.494 | 0.819 | 0.087 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1483 | 1.3375 | 2.1520 | 2.1527 | 2.1561 | 1.4973 | 2.1587 | 2.1874 | 1.5163 | 2.9557 | 3.3179 | 2.4076 | 3.0240 | 3.2123 | 2.3729 | H2 | 2.1483 | 1.0864 | 3.6276 | 3.6510 | 2.6095 | 2.8771 | 3.9890 | 4.1890 | 3.4001 | 3.8975 | 4.3165 | 3.4330 | 2.7306 | 2.6450 | 2.2856 | C3 | 1.3375 | 1.0864 | 3.2513 | 3.2640 | 2.7140 | 2.5422 | 3.0014 | 3.1951 | 2.3526 | 2.9406 | 3.3020 | 2.3908 | 2.1597 | 2.1858 | 1.5087 | H4 | 2.1520 | 3.6276 | 3.2513 | 1.7587 | 1.7746 | 1.0982 | 2.8863 | 3.1868 | 2.9222 | 4.8982 | 4.9990 | 4.3034 | 4.7950 | 5.3212 | 4.4104 | H5 | 2.1527 | 3.6510 | 3.2640 | 1.7587 | 1.7753 | 1.0980 | 3.4510 | 2.7752 | 2.9401 | 4.3947 | 5.1000 | 4.1939 | 5.1735 | 5.1088 | 4.4394 | H6 | 2.1561 | 2.6095 | 2.7140 | 1.7746 | 1.7753 | 1.0938 | 3.9494 | 3.8992 | 3.5496 | 4.9687 | 5.4672 | 4.5462 | 4.7173 | 4.8377 | 4.1868 | C7 | 1.4973 | 2.8771 | 2.5422 | 1.0982 | 1.0980 | 1.0938 | 3.0043 | 2.8852 | 2.6318 | 4.2816 | 4.7132 | 3.8418 | 4.4095 | 4.6056 | 3.8307 | H8 | 2.1587 | 3.9890 | 3.0014 | 2.8863 | 3.4510 | 3.9494 | 3.0043 | 1.7563 | 1.1005 | 3.0349 | 2.4252 | 2.2095 | 3.3004 | 4.0748 | 3.0559 | H9 | 2.1874 | 4.1890 | 3.1951 | 3.1868 | 2.7752 | 3.8992 | 2.8852 | 1.7563 | 1.0973 | 2.3706 | 2.8136 | 2.2134 | 4.0774 | 4.0994 | 3.3636 | C10 | 1.5163 | 3.4001 | 2.3526 | 2.9222 | 2.9401 | 3.5496 | 2.6318 | 1.1005 | 1.0973 | 2.1705 | 2.2148 | 1.5476 | 3.0568 | 3.3602 | 2.4635 | H11 | 2.9557 | 3.8975 | 2.9406 | 4.8982 | 4.3947 | 4.9687 | 4.2816 | 3.0349 | 2.3706 | 2.1705 | 1.7619 | 1.0948 | 3.0332 | 2.3676 | 2.1720 | H12 | 3.3179 | 4.3165 | 3.3020 | 4.9990 | 5.1000 | 5.4672 | 4.7132 | 2.4252 | 2.8136 | 2.2148 | 1.7619 | 1.0935 | 2.4234 | 2.8138 | 2.2170 | C13 | 2.4076 | 3.4330 | 2.3908 | 4.3034 | 4.1939 | 4.5462 | 3.8418 | 2.2095 | 2.2134 | 1.5476 | 1.0948 | 1.0935 | 2.2093 | 2.2126 | 1.5501 | H14 | 3.0240 | 2.7306 | 2.1597 | 4.7950 | 5.1735 | 4.7173 | 4.4095 | 3.3004 | 4.0774 | 3.0568 | 3.0332 | 2.4234 | 2.2093 | 1.7565 | 1.1002 | H15 | 3.2123 | 2.6450 | 2.1858 | 5.3212 | 5.1088 | 4.8377 | 4.6056 | 4.0748 | 4.0994 | 3.3602 | 2.3676 | 2.8138 | 2.2126 | 1.7565 | 1.0966 | C16 | 2.3729 | 2.2856 | 1.5087 | 4.4104 | 4.4394 | 4.1868 | 3.8307 | 3.0559 | 3.3636 | 2.4635 | 2.1720 | 2.2170 | 1.5501 | 1.1002 | 1.0966 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 124.503 | C1 | C3 | C16 | 112.820 | |
| C1 | C7 | H4 | 111.088 | C1 | C7 | H5 | 111.150 | |
| C1 | C7 | H6 | 111.684 | C1 | C10 | H8 | 110.150 | |
| C1 | C10 | H9 | 112.649 | C1 | C10 | C13 | 103.585 | |
| H2 | C3 | C16 | 122.626 | C3 | C1 | C7 | 127.384 | |
| C3 | C1 | C10 | 110.892 | C3 | C16 | C13 | 102.809 | |
| C3 | C16 | H14 | 110.772 | C3 | C16 | H15 | 113.111 | |
| H4 | C7 | H5 | 106.415 | H4 | C7 | H6 | 108.111 | |
| H5 | C7 | H6 | 108.180 | C7 | C1 | C10 | 121.686 | |
| H8 | C10 | H9 | 106.083 | H8 | C10 | C13 | 111.994 | |
| H9 | C10 | C13 | 112.508 | C10 | C13 | H11 | 109.253 | |
| C10 | C13 | H12 | 112.862 | C10 | C13 | C16 | 105.364 | |
| H11 | C13 | H12 | 107.251 | H11 | C13 | C16 | 109.199 | |
| H12 | C13 | C16 | 112.855 | C13 | C16 | H14 | 111.816 | |
| C13 | C16 | H15 | 112.302 | H14 | C16 | H15 | 106.173 |