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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -33.559693 |
| Energy at 298.15K | -33.569301 |
| HF Energy | -33.150093 |
| Nuclear repulsion energy | 95.672196 |
| 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 | 3156 | 3049 | 68.73 | |||
| 2 | A | 3140 | 3034 | 64.89 | |||
| 3 | A | 3127 | 3022 | 39.79 | |||
| 4 | A | 3120 | 3015 | 6.66 | |||
| 5 | A | 3026 | 2924 | 35.12 | |||
| 6 | A | 3021 | 2919 | 63.70 | |||
| 7 | A | 3013 | 2911 | 55.90 | |||
| 8 | A | 1703 | 1645 | 0.94 | |||
| 9 | A | 1532 | 1480 | 13.92 | |||
| 10 | A | 1530 | 1478 | 2.41 | |||
| 11 | A | 1519 | 1468 | 2.20 | |||
| 12 | A | 1466 | 1417 | 2.60 | |||
| 13 | A | 1456 | 1407 | 5.41 | |||
| 14 | A | 1446 | 1397 | 5.18 | |||
| 15 | A | 1392 | 1345 | 2.62 | |||
| 16 | A | 1254 | 1212 | 4.70 | |||
| 17 | A | 1147 | 1108 | 7.33 | |||
| 18 | A | 1086 | 1050 | 6.81 | |||
| 19 | A | 987 | 954 | 1.27 | |||
| 20 | A | 974 | 941 | 2.22 | |||
| 21 | A | 757 | 731 | 1.40 | |||
| 22 | A | 511 | 494 | 2.00 | |||
| 23 | A | 372 | 360 | 0.14 | |||
| 24 | A | 291 | 282 | 0.08 | |||
| 25 | A | 3105 | 3000 | 76.84 | |||
| 26 | A | 3102 | 2998 | 65.21 | |||
| 27 | A | 3099 | 2994 | 15.83 | |||
| 28 | A | 1514 | 1463 | 25.74 | |||
| 29 | A | 1505 | 1454 | 0.11 | |||
| 30 | A | 1498 | 1447 | 2.39 | |||
| 31 | A | 1126 | 1088 | 0.04 | |||
| 32 | A | 1075 | 1038 | 0.80 | |||
| 33 | A | 1035 | 1000 | 3.66 | |||
| 34 | A | 815 | 787 | 27.89 | |||
| 35 | A | 428 | 413 | 4.69 | |||
| 36 | A | 253 | 244 | 2.95 | |||
| 37 | A | 177 | 171 | 1.51 | |||
| 38 | A | 107 | 103 | 0.14 | |||
| 39 | A | 88 | 85 | 0.52 |
| A | B | C |
|---|---|---|
| 0.25394 | 0.11076 | 0.08071 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.549 | 0.480 | 0.000 |
| H2 | -1.988 | -0.537 | 0.000 |
| H3 | -1.927 | 1.023 | 0.896 |
| H4 | -1.927 | 1.023 | -0.896 |
| C5 | 0.321 | -2.151 | 0.000 |
| H6 | 0.708 | -2.686 | -0.897 |
| H7 | 0.708 | -2.686 | 0.897 |
| H8 | -0.783 | -2.240 | 0.000 |
| C9 | 0.793 | -0.681 | 0.000 |
| H10 | 1.889 | -0.537 | 0.000 |
| C11 | 0.000 | 0.466 | 0.000 |
| C12 | 0.654 | 1.871 | 0.000 |
| H13 | 1.762 | 1.797 | 0.000 |
| H14 | 0.340 | 2.452 | 0.897 |
| H15 | 0.340 | 2.452 | -0.897 |
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | C12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1077 | 1.1135 | 1.1135 | 3.2289 | 3.9907 | 3.9907 | 2.8256 | 2.6142 | 3.5858 | 1.5493 | 2.6056 | 3.5633 | 2.8741 | 2.8741 | H2 | 1.1077 | 1.7997 | 1.7997 | 2.8179 | 3.5626 | 3.5626 | 2.0858 | 2.7849 | 3.8771 | 2.2265 | 3.5747 | 4.4169 | 3.8931 | 3.8931 | H3 | 1.1135 | 1.7997 | 1.7926 | 3.9914 | 4.8898 | 4.5493 | 3.5710 | 3.3318 | 4.2186 | 2.1966 | 2.8607 | 3.8738 | 2.6797 | 3.2241 | H4 | 1.1135 | 1.7997 | 1.7926 | 3.9914 | 4.5493 | 4.8898 | 3.5710 | 3.3318 | 4.2186 | 2.1966 | 2.8607 | 3.8738 | 3.2241 | 2.6797 | C5 | 3.2289 | 2.8179 | 3.9914 | 3.9914 | 1.1132 | 1.1132 | 1.1083 | 1.5447 | 2.2501 | 2.6369 | 4.0359 | 4.2034 | 4.6898 | 4.6898 | H6 | 3.9907 | 3.5626 | 4.8898 | 4.5493 | 1.1132 | 1.7932 | 1.7965 | 2.1986 | 2.6108 | 3.3525 | 4.6445 | 4.6923 | 5.4543 | 5.1511 | H7 | 3.9907 | 3.5626 | 4.5493 | 4.8898 | 1.1132 | 1.7932 | 1.7965 | 2.1986 | 2.6108 | 3.3525 | 4.6445 | 4.6923 | 5.1511 | 5.4543 | H8 | 2.8256 | 2.0858 | 3.5710 | 3.5710 | 1.1083 | 1.7965 | 1.7965 | 2.2172 | 3.1685 | 2.8164 | 4.3544 | 4.7723 | 4.9067 | 4.9067 | C9 | 2.6142 | 2.7849 | 3.3318 | 3.3318 | 1.5447 | 2.1986 | 2.1986 | 2.2172 | 1.1053 | 1.3939 | 2.5550 | 2.6605 | 3.2895 | 3.2895 | H10 | 3.5858 | 3.8771 | 4.2186 | 4.2186 | 2.2501 | 2.6108 | 2.6108 | 3.1685 | 1.1053 | 2.1389 | 2.7062 | 2.3383 | 3.4840 | 3.4840 | C11 | 1.5493 | 2.2265 | 2.1966 | 2.1966 | 2.6369 | 3.3525 | 3.3525 | 2.8164 | 1.3939 | 2.1389 | 1.5499 | 2.2084 | 2.2055 | 2.2055 | C12 | 2.6056 | 3.5747 | 2.8607 | 2.8607 | 4.0359 | 4.6445 | 4.6445 | 4.3544 | 2.5550 | 2.7062 | 1.5499 | 1.1097 | 1.1137 | 1.1137 | H13 | 3.5633 | 4.4169 | 3.8738 | 3.8738 | 4.2034 | 4.6923 | 4.6923 | 4.7723 | 2.6605 | 2.3383 | 2.2084 | 1.1097 | 1.8035 | 1.8035 | H14 | 2.8741 | 3.8931 | 2.6797 | 3.2241 | 4.6898 | 5.4543 | 5.1511 | 4.9067 | 3.2895 | 3.4840 | 2.2055 | 1.1137 | 1.8035 | 1.7931 | H15 | 2.8741 | 3.8931 | 3.2241 | 2.6797 | 4.6898 | 5.1511 | 5.4543 | 4.9067 | 3.2895 | 3.4840 | 2.2055 | 1.1137 | 1.8035 | 1.7931 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C11 | C9 | 125.219 | C1 | C11 | C12 | 114.433 | |
| H2 | C1 | H3 | 108.240 | H2 | C1 | H4 | 108.240 | |
| H2 | C1 | C11 | 112.796 | H3 | C1 | H4 | 107.210 | |
| H3 | C1 | C11 | 110.086 | H4 | C1 | C11 | 110.086 | |
| C5 | C9 | H10 | 115.222 | C5 | C9 | C11 | 127.540 | |
| H6 | C5 | H7 | 107.302 | H6 | C5 | H8 | 107.936 | |
| H6 | C5 | C9 | 110.570 | H7 | C5 | H8 | 107.936 | |
| H7 | C5 | C9 | 110.570 | H8 | C5 | C9 | 112.340 | |
| C9 | C11 | C12 | 120.348 | H10 | C9 | C11 | 117.238 | |
| C11 | C12 | H13 | 111.190 | C11 | C12 | H14 | 110.729 | |
| C11 | C12 | H15 | 110.729 | H13 | C12 | H14 | 108.415 | |
| H13 | C12 | H15 | 108.415 | H14 | C12 | H15 | 107.232 |
Electronic state