Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -344.580124 |
Energy at 298.15K | |
HF Energy | -343.452553 |
Nuclear repulsion energy | 320.519023 |
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' | 3282 | 3093 | 8.01 | |||
2 | A' | 3275 | 3086 | 14.00 | |||
3 | A' | 3265 | 3077 | 14.34 | |||
4 | A' | 3253 | 3066 | 1.36 | |||
5 | A' | 3242 | 3055 | 5.22 | |||
6 | A' | 3027 | 2853 | 91.84 | |||
7 | A' | 1833 | 1727 | 214.26 | |||
8 | A' | 1704 | 1606 | 10.55 | |||
9 | A' | 1685 | 1587 | 6.52 | |||
10 | A' | 1570 | 1479 | 0.42 | |||
11 | A' | 1527 | 1439 | 7.72 | |||
12 | A' | 1462 | 1378 | 9.40 | |||
13 | A' | 1377 | 1297 | 8.50 | |||
14 | A' | 1346 | 1268 | 12.17 | |||
15 | A' | 1260 | 1188 | 47.15 | |||
16 | A' | 1222 | 1152 | 8.17 | |||
17 | A' | 1204 | 1134 | 1.10 | |||
18 | A' | 1126 | 1061 | 2.93 | |||
19 | A' | 1067 | 1006 | 1.61 | |||
20 | A' | 1028 | 969 | 0.31 | |||
21 | A' | 850 | 801 | 33.10 | |||
22 | A' | 665 | 627 | 23.04 | |||
23 | A' | 633 | 597 | 0.68 | |||
24 | A' | 447 | 421 | 0.18 | |||
25 | A' | 223 | 210 | 8.27 | |||
26 | A" | 1012 | 954 | 0.77 | |||
27 | A" | 944 | 889 | 0.08 | |||
28 | A" | 926 | 873 | 0.24 | |||
29 | A" | 897 | 845 | 0.89 | |||
30 | A" | 855 | 806 | 0.01 | |||
31 | A" | 736 | 694 | 96.90 | |||
32 | A" | 451 | 425 | 0.85 | |||
33 | A" | 397 | 374 | 3.66 | |||
34 | A" | 387 | 365 | 0.06 | |||
35 | A" | 207 | 195 | 9.91 | |||
36 | A" | 95 | 90 | 5.91 |
A | B | C |
---|---|---|
0.17459 | 0.05196 | 0.04004 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.571 | 0.000 |
C2 | -1.044 | -0.364 | 0.000 |
C3 | -0.748 | -1.725 | 0.000 |
C4 | 0.585 | -2.156 | 0.000 |
C5 | 1.624 | -1.224 | 0.000 |
C6 | 1.331 | 0.142 | 0.000 |
C7 | -0.293 | 2.029 | 0.000 |
O8 | -1.413 | 2.505 | 0.000 |
H9 | 0.593 | 2.688 | 0.000 |
H10 | -2.066 | -0.011 | 0.000 |
H11 | -1.550 | -2.452 | 0.000 |
H12 | 0.810 | -3.215 | 0.000 |
H13 | 2.654 | -1.558 | 0.000 |
H14 | 2.133 | 0.872 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4019 | 2.4156 | 2.7894 | 2.4211 | 1.3987 | 1.4866 | 2.3953 | 2.1977 | 2.1471 | 3.3979 | 3.8719 | 3.4024 | 2.1536 | C2 | 1.4019 | 1.3927 | 2.4211 | 2.8031 | 2.4282 | 2.5085 | 2.8934 | 3.4632 | 1.0819 | 2.1485 | 3.4000 | 3.8852 | 3.4084 | C3 | 2.4156 | 1.3927 | 1.4007 | 2.4249 | 2.7945 | 3.7818 | 4.2826 | 4.6123 | 2.1622 | 1.0823 | 2.1553 | 3.4058 | 3.8787 | C4 | 2.7894 | 2.4211 | 1.4007 | 1.3962 | 2.4159 | 4.2759 | 5.0714 | 4.8436 | 3.4099 | 2.1550 | 1.0825 | 2.1535 | 3.4005 | C5 | 2.4211 | 2.8031 | 2.4249 | 1.3962 | 1.3968 | 3.7756 | 4.8098 | 4.0452 | 3.8848 | 3.4036 | 2.1511 | 1.0822 | 2.1566 | C6 | 1.3987 | 2.4282 | 2.7945 | 2.4159 | 1.3968 | 2.4895 | 3.6219 | 2.6507 | 3.4010 | 3.8768 | 3.3969 | 2.1538 | 1.0841 | C7 | 1.4866 | 2.5085 | 3.7818 | 4.2759 | 3.7756 | 2.4895 | 1.2178 | 1.1037 | 2.7037 | 4.6545 | 5.3584 | 4.6418 | 2.6869 | O8 | 2.3953 | 2.8934 | 4.2826 | 5.0714 | 4.8098 | 3.6219 | 1.2178 | 2.0146 | 2.6001 | 4.9597 | 6.1369 | 5.7490 | 3.9040 | H9 | 2.1977 | 3.4632 | 4.6123 | 4.8436 | 4.0452 | 2.6507 | 1.1037 | 2.0146 | 3.7892 | 5.5689 | 5.9064 | 4.7194 | 2.3805 | H10 | 2.1471 | 1.0819 | 2.1622 | 3.4099 | 3.8848 | 3.4010 | 2.7037 | 2.6001 | 3.7892 | 2.4951 | 4.3051 | 4.9670 | 4.2909 | H11 | 3.3979 | 2.1485 | 1.0823 | 2.1550 | 3.4036 | 3.8768 | 4.6545 | 4.9597 | 5.5689 | 2.4951 | 2.4796 | 4.2974 | 4.9609 | H12 | 3.8719 | 3.4000 | 2.1553 | 1.0825 | 2.1511 | 3.3969 | 5.3584 | 6.1369 | 5.9064 | 4.3051 | 2.4796 | 2.4788 | 4.2955 | H13 | 3.4024 | 3.8852 | 3.4058 | 2.1535 | 1.0822 | 2.1538 | 4.6418 | 5.7490 | 4.7194 | 4.9670 | 4.2974 | 2.4788 | 2.4853 | H14 | 2.1536 | 3.4084 | 3.8787 | 3.4005 | 2.1566 | 1.0841 | 2.6869 | 3.9040 | 2.3805 | 4.2909 | 4.9609 | 4.2955 | 2.4853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.626 | C1 | C2 | H10 | 119.080 | |
C1 | C6 | C5 | 120.006 | C1 | C6 | H14 | 119.776 | |
C1 | C7 | O8 | 124.374 | C1 | C7 | H9 | 115.294 | |
C2 | C1 | C6 | 120.231 | C2 | C1 | C7 | 120.532 | |
C2 | C3 | C4 | 120.159 | C2 | C3 | H11 | 119.957 | |
C3 | C2 | H10 | 121.294 | C3 | C4 | C5 | 120.217 | |
C3 | C4 | H12 | 119.899 | C4 | C3 | H11 | 119.884 | |
C4 | C5 | C6 | 119.762 | C4 | C5 | H13 | 120.132 | |
C5 | C4 | H12 | 119.884 | C5 | C6 | H14 | 120.218 | |
C6 | C1 | C7 | 119.238 | C6 | C5 | H13 | 120.107 | |
O8 | C7 | H9 | 120.332 |