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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 | -33.839987 |
| Energy at 298.15K | -33.849882 |
| HF Energy | -33.230145 |
| Nuclear repulsion energy | 96.069982 |
| 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 | 3206 | 3044 | 70.02 | |||
| 2 | A | 3192 | 3031 | 14.22 | |||
| 3 | A | 3186 | 3025 | 57.87 | |||
| 4 | A | 3176 | 3015 | 44.52 | |||
| 5 | A | 3167 | 3007 | 3.17 | |||
| 6 | A | 3159 | 2999 | 28.88 | |||
| 7 | A | 3154 | 2995 | 0.45 | |||
| 8 | A | 3104 | 2947 | 32.51 | |||
| 9 | A | 3083 | 2927 | 30.84 | |||
| 10 | A | 3079 | 2923 | 38.14 | |||
| 11 | A | 1733 | 1645 | 2.62 | |||
| 12 | A | 1537 | 1459 | 10.46 | |||
| 13 | A | 1524 | 1446 | 1.79 | |||
| 14 | A | 1522 | 1445 | 6.20 | |||
| 15 | A | 1511 | 1434 | 4.73 | |||
| 16 | A | 1509 | 1433 | 7.65 | |||
| 17 | A | 1457 | 1383 | 4.53 | |||
| 18 | A | 1437 | 1364 | 3.12 | |||
| 19 | A | 1417 | 1346 | 1.79 | |||
| 20 | A | 1354 | 1285 | 4.21 | |||
| 21 | A | 1312 | 1246 | 0.43 | |||
| 22 | A | 1280 | 1215 | 0.15 | |||
| 23 | A | 1184 | 1125 | 0.39 | |||
| 24 | A | 1111 | 1055 | 7.10 | |||
| 25 | A | 1073 | 1018 | 1.96 | |||
| 26 | A | 1065 | 1011 | 0.13 | |||
| 27 | A | 1058 | 1004 | 1.61 | |||
| 28 | A | 956 | 908 | 7.86 | |||
| 29 | A | 946 | 898 | 3.09 | |||
| 30 | A | 877 | 833 | 0.98 | |||
| 31 | A | 797 | 757 | 2.69 | |||
| 32 | A | 730 | 693 | 60.02 | |||
| 33 | A | 551 | 523 | 5.64 | |||
| 34 | A | 471 | 447 | 2.56 | |||
| 35 | A | 314 | 298 | 0.09 | |||
| 36 | A | 247 | 235 | 0.06 | |||
| 37 | A | 226 | 214 | 0.01 | |||
| 38 | A | 112 | 106 | 0.44 | |||
| 39 | A | 24 | 23 | 0.05 |
| A | B | C |
|---|---|---|
| 0.31267 | 0.09147 | 0.08169 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 2.034 | -0.486 | -0.434 |
| H2 | 2.484 | 0.343 | -1.009 |
| H3 | 2.850 | -1.076 | 0.022 |
| H4 | 1.487 | -1.132 | -1.145 |
| C5 | 1.065 | 0.061 | 0.648 |
| H6 | 0.618 | -0.777 | 1.209 |
| H7 | 1.644 | 0.663 | 1.374 |
| C8 | -1.955 | -0.765 | 0.036 |
| H9 | -2.344 | -1.204 | -0.903 |
| H10 | -1.251 | -1.484 | 0.483 |
| H11 | -2.815 | -0.647 | 0.722 |
| C12 | -0.009 | 0.942 | 0.031 |
| H13 | 0.306 | 1.956 | -0.255 |
| C14 | -1.306 | 0.584 | -0.244 |
| H15 | -1.951 | 1.338 | -0.718 |
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1048 | 1.1059 | 1.1052 | 1.5520 | 2.1882 | 2.1774 | 4.0262 | 4.4612 | 3.5535 | 4.9875 | 2.5358 | 2.9970 | 3.5123 | 4.3913 | H2 | 1.1048 | 1.7926 | 1.7861 | 2.1996 | 3.1070 | 2.5462 | 4.6931 | 5.0712 | 4.4175 | 5.6618 | 2.7670 | 2.8129 | 3.8739 | 4.5541 | H3 | 1.1059 | 1.7926 | 1.7949 | 2.2063 | 2.5448 | 2.5109 | 4.8148 | 5.2772 | 4.1463 | 5.7238 | 3.4996 | 3.9680 | 4.4832 | 5.4241 | H4 | 1.1052 | 1.7861 | 1.7949 | 2.1949 | 2.5340 | 3.0971 | 3.6579 | 3.8401 | 3.2051 | 4.7151 | 2.8157 | 3.4246 | 3.4003 | 4.2553 | C5 | 1.5520 | 2.1996 | 2.2063 | 2.1949 | 1.1026 | 1.1064 | 3.1908 | 3.9536 | 2.7890 | 3.9453 | 1.5207 | 2.2332 | 2.5876 | 3.5491 | H6 | 2.1882 | 3.1070 | 2.5448 | 2.5340 | 1.1026 | 1.7761 | 2.8279 | 3.6626 | 2.1258 | 3.4699 | 2.1760 | 3.1164 | 2.7688 | 3.8449 | H7 | 2.1774 | 2.5462 | 2.5109 | 3.0971 | 1.1064 | 1.7761 | 4.0971 | 4.9574 | 3.7129 | 4.6934 | 2.1478 | 2.4733 | 3.3659 | 4.2135 | C8 | 4.0262 | 4.6931 | 4.8148 | 3.6579 | 3.1908 | 2.8279 | 4.0971 | 1.1065 | 1.1015 | 1.1065 | 2.5888 | 3.5501 | 1.5230 | 2.2340 | H9 | 4.4612 | 5.0712 | 5.2772 | 3.8401 | 3.9536 | 3.6626 | 4.9574 | 1.1065 | 1.7873 | 1.7805 | 3.3062 | 4.1748 | 2.1696 | 2.5788 | H10 | 3.5535 | 4.4175 | 4.1463 | 3.2051 | 2.7890 | 2.1258 | 3.7129 | 1.1015 | 1.7873 | 1.7900 | 2.7627 | 3.8478 | 2.1930 | 3.1459 | H11 | 4.9875 | 5.6618 | 5.7238 | 4.7151 | 3.9453 | 3.4699 | 4.6934 | 1.1065 | 1.7805 | 1.7900 | 3.2980 | 4.1803 | 2.1740 | 2.6003 | C12 | 2.5358 | 2.7670 | 3.4996 | 2.8157 | 1.5207 | 2.1760 | 2.1478 | 2.5888 | 3.3062 | 2.7627 | 3.2980 | 1.1000 | 1.3736 | 2.1185 | H13 | 2.9970 | 2.8129 | 3.9680 | 3.4246 | 2.2332 | 3.1164 | 2.4733 | 3.5501 | 4.1748 | 3.8478 | 4.1803 | 1.1000 | 2.1172 | 2.3851 | C14 | 3.5123 | 3.8739 | 4.4832 | 3.4003 | 2.5876 | 2.7688 | 3.3659 | 1.5230 | 2.1696 | 2.1930 | 2.1740 | 1.3736 | 2.1172 | 1.0992 | H15 | 4.3913 | 4.5541 | 5.4241 | 4.2553 | 3.5491 | 3.8449 | 4.2135 | 2.2340 | 2.5788 | 3.1459 | 2.6003 | 2.1185 | 2.3851 | 1.0992 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C5 | H6 | 109.881 | C1 | C5 | H7 | 108.825 | |
| C1 | C5 | C12 | 111.226 | H2 | C1 | H3 | 108.369 | |
| H2 | C1 | H4 | 107.840 | H2 | C1 | C5 | 110.644 | |
| H3 | C1 | H4 | 108.538 | H3 | C1 | C5 | 111.103 | |
| H4 | C1 | C5 | 110.250 | C5 | C12 | H13 | 115.967 | |
| C5 | C12 | C14 | 126.694 | H6 | C5 | H7 | 107.039 | |
| H6 | C5 | C12 | 111.090 | H7 | C5 | C12 | 108.655 | |
| C8 | C14 | C12 | 126.614 | C8 | C14 | H15 | 115.915 | |
| H9 | C8 | H10 | 108.092 | H9 | C8 | H11 | 107.139 | |
| H9 | C8 | C14 | 110.195 | H10 | C8 | H11 | 108.331 | |
| H10 | C8 | C14 | 112.364 | H11 | C8 | C14 | 110.542 | |
| C12 | C14 | H15 | 117.471 | H13 | C12 | C14 | 117.293 |