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 | -345.322591 |
Energy at 298.15K | -345.315160 |
HF Energy | -343.433510 |
Nuclear repulsion energy | 323.224261 |
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' | 3405 | 3208 | 5.82 | 116.34 | 0.15 | 0.26 |
2 | A' | 3390 | 3194 | 23.67 | 164.05 | 0.11 | 0.20 |
3 | A' | 3379 | 3183 | 26.15 | 67.93 | 0.75 | 0.86 |
4 | A' | 3365 | 3170 | 4.06 | 89.54 | 0.70 | 0.82 |
5 | A' | 3354 | 3160 | 6.89 | 43.86 | 0.49 | 0.66 |
6 | A' | 3161 | 2978 | 114.40 | 104.12 | 0.30 | 0.46 |
7 | A' | 2003 | 1888 | 333.34 | 76.34 | 0.33 | 0.50 |
8 | A' | 1808 | 1703 | 23.11 | 76.21 | 0.55 | 0.71 |
9 | A' | 1786 | 1683 | 8.85 | 6.99 | 0.64 | 0.78 |
10 | A' | 1667 | 1571 | 0.68 | 0.53 | 0.33 | 0.50 |
11 | A' | 1621 | 1528 | 11.38 | 0.61 | 0.23 | 0.37 |
12 | A' | 1558 | 1468 | 18.47 | 3.33 | 0.75 | 0.86 |
13 | A' | 1465 | 1381 | 17.35 | 1.79 | 0.59 | 0.74 |
14 | A' | 1355 | 1277 | 15.63 | 1.82 | 0.21 | 0.35 |
15 | A' | 1319 | 1243 | 43.06 | 19.59 | 0.29 | 0.45 |
16 | A' | 1290 | 1216 | 21.94 | 10.16 | 0.19 | 0.32 |
17 | A' | 1231 | 1160 | 6.79 | 8.66 | 0.71 | 0.83 |
18 | A' | 1181 | 1113 | 0.40 | 0.47 | 0.61 | 0.76 |
19 | A' | 1125 | 1060 | 0.48 | 7.05 | 0.12 | 0.21 |
20 | A' | 1091 | 1028 | 0.51 | 27.84 | 0.10 | 0.19 |
21 | A' | 897 | 845 | 38.34 | 9.96 | 0.15 | 0.27 |
22 | A' | 707 | 666 | 33.83 | 2.28 | 0.35 | 0.52 |
23 | A' | 675 | 636 | 0.90 | 5.61 | 0.75 | 0.86 |
24 | A' | 473 | 445 | 0.08 | 4.17 | 0.33 | 0.49 |
25 | A' | 240 | 227 | 9.95 | 0.75 | 0.56 | 0.71 |
26 | A" | 1152 | 1086 | 0.05 | 8.78 | 0.75 | 0.86 |
27 | A" | 1134 | 1069 | 0.02 | 0.49 | 0.75 | 0.86 |
28 | A" | 1113 | 1048 | 0.13 | 0.06 | 0.75 | 0.86 |
29 | A" | 1052 | 992 | 2.74 | 0.31 | 0.75 | 0.86 |
30 | A" | 963 | 907 | 0.03 | 2.85 | 0.75 | 0.86 |
31 | A" | 841 | 792 | 60.41 | 0.83 | 0.75 | 0.86 |
32 | A" | 763 | 719 | 22.95 | 0.23 | 0.75 | 0.86 |
33 | A" | 507 | 478 | 5.81 | 0.23 | 0.75 | 0.86 |
34 | A" | 458 | 432 | 0.20 | 0.03 | 0.75 | 0.86 |
35 | A" | 252 | 238 | 10.07 | 1.93 | 0.75 | 0.86 |
36 | A" | 127 | 120 | 8.24 | 1.87 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.17449 | 0.05224 | 0.04021 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.574 | 0.000 |
C2 | -1.034 | -0.368 | 0.000 |
C3 | -0.730 | -1.725 | 0.000 |
C4 | 0.603 | -2.146 | 0.000 |
C5 | 1.635 | -1.207 | 0.000 |
C6 | 1.334 | 0.153 | 0.000 |
C7 | -0.312 | 2.018 | 0.000 |
O8 | -1.448 | 2.481 | 0.000 |
H9 | 0.568 | 2.693 | 0.000 |
H10 | -2.062 | -0.018 | 0.000 |
H11 | -1.532 | -2.458 | 0.000 |
H12 | 0.837 | -3.207 | 0.000 |
H13 | 2.670 | -1.536 | 0.000 |
H14 | 2.134 | 0.891 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3989 | 2.4125 | 2.7866 | 2.4178 | 1.3990 | 1.4766 | 2.3945 | 2.1936 | 2.1451 | 3.3970 | 3.8731 | 3.4030 | 2.1574 | C2 | 1.3989 | 1.3905 | 2.4166 | 2.7972 | 2.4244 | 2.4925 | 2.8793 | 3.4549 | 1.0860 | 2.1481 | 3.4002 | 3.8834 | 3.4088 | C3 | 2.4125 | 1.3905 | 1.3979 | 2.4210 | 2.7905 | 3.7660 | 4.2671 | 4.6049 | 2.1650 | 1.0861 | 2.1572 | 3.4055 | 3.8790 | C4 | 2.7866 | 2.4166 | 1.3979 | 1.3954 | 2.4125 | 4.2632 | 5.0616 | 4.8395 | 3.4102 | 2.1573 | 1.0865 | 2.1556 | 3.4014 | C5 | 2.4178 | 2.7972 | 2.4210 | 1.3954 | 1.3926 | 3.7667 | 4.8071 | 4.0434 | 3.8830 | 3.4047 | 2.1532 | 1.0862 | 2.1565 | C6 | 1.3990 | 2.4244 | 2.7905 | 2.4125 | 1.3926 | 2.4874 | 3.6281 | 2.6534 | 3.4000 | 3.8766 | 3.3964 | 2.1529 | 1.0885 | C7 | 1.4766 | 2.4925 | 3.7660 | 4.2632 | 3.7667 | 2.4874 | 1.2272 | 1.1094 | 2.6842 | 4.6386 | 5.3497 | 4.6387 | 2.6932 | O8 | 2.3945 | 2.8793 | 4.2671 | 5.0616 | 4.8071 | 3.6281 | 1.2272 | 2.0274 | 2.5732 | 4.9395 | 6.1303 | 5.7528 | 3.9195 | H9 | 2.1936 | 3.4549 | 4.6049 | 4.8395 | 4.0434 | 2.6534 | 1.1094 | 2.0274 | 3.7769 | 5.5624 | 5.9064 | 4.7223 | 2.3876 | H10 | 2.1451 | 1.0860 | 2.1650 | 3.4102 | 3.8830 | 3.4000 | 2.6842 | 2.5732 | 3.7769 | 2.4966 | 4.3100 | 4.9692 | 4.2931 | H11 | 3.3970 | 2.1481 | 1.0861 | 2.1573 | 3.4047 | 3.8766 | 4.6386 | 4.9395 | 5.5624 | 2.4966 | 2.4850 | 4.3020 | 4.9651 | H12 | 3.8731 | 3.4002 | 2.1572 | 1.0865 | 2.1532 | 3.3964 | 5.3497 | 6.1303 | 5.9064 | 4.3100 | 2.4850 | 2.4805 | 4.2982 | H13 | 3.4030 | 3.8834 | 3.4055 | 2.1556 | 1.0862 | 2.1529 | 4.6387 | 5.7528 | 4.7223 | 4.9692 | 4.3020 | 2.4805 | 2.4849 | H14 | 2.1574 | 3.4088 | 3.8790 | 3.4014 | 2.1565 | 1.0885 | 2.6932 | 3.9195 | 2.3876 | 4.2931 | 4.9651 | 4.2982 | 2.4849 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.895 | C1 | C2 | H10 | 119.007 | |
C1 | C6 | C5 | 120.229 | C1 | C6 | H14 | 119.837 | |
C1 | C7 | O8 | 124.547 | C1 | C7 | H9 | 115.018 | |
C2 | C1 | C6 | 119.932 | C2 | C1 | C7 | 120.276 | |
C2 | C3 | C4 | 119.931 | C2 | C3 | H11 | 120.090 | |
C3 | C2 | H10 | 121.097 | C3 | C4 | C5 | 120.419 | |
C3 | C4 | H12 | 119.786 | C4 | C3 | H11 | 119.978 | |
C4 | C5 | C6 | 119.593 | C4 | C5 | H13 | 120.212 | |
C5 | C4 | H12 | 119.796 | C5 | C6 | H14 | 119.934 | |
C6 | C1 | C7 | 119.792 | C6 | C5 | H13 | 120.195 | |
O8 | C7 | H9 | 120.434 |