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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -155.504462 |
Energy at 298.15K | |
HF Energy | -154.920703 |
Nuclear repulsion energy | 109.054437 |
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' | 3392 | 3135 | 1.37 | |||
2 | A' | 3227 | 2981 | 15.33 | |||
3 | A' | 3145 | 2906 | 71.17 | |||
4 | A' | 3137 | 2899 | 21.82 | |||
5 | A' | 1946 | 1798 | 15.58 | |||
6 | A' | 1595 | 1474 | 3.66 | |||
7 | A' | 1551 | 1433 | 9.32 | |||
8 | A' | 1474 | 1362 | 0.01 | |||
9 | A' | 1258 | 1162 | 4.08 | |||
10 | A' | 1149 | 1062 | 6.43 | |||
11 | A' | 1136 | 1049 | 30.87 | |||
12 | A' | 1028 | 950 | 7.07 | |||
13 | A' | 996 | 920 | 14.82 | |||
14 | A' | 718 | 664 | 0.71 | |||
15 | A' | 335 | 310 | 1.64 | |||
16 | A" | 3211 | 2967 | 34.73 | |||
17 | A" | 3203 | 2960 | 20.62 | |||
18 | A" | 1547 | 1430 | 8.47 | |||
19 | A" | 1172 | 1083 | 1.80 | |||
20 | A" | 1104 | 1020 | 0.32 | |||
21 | A" | 1036 | 957 | 1.85 | |||
22 | A" | 789 | 729 | 36.64 | |||
23 | A" | 314 | 290 | 13.16 | |||
24 | A" | 167 | 154 | 0.31 |
A | B | C |
---|---|---|
0.70131 | 0.21490 | 0.17542 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.174 | 0.000 |
C2 | -0.015 | -1.321 | 0.000 |
C3 | 1.153 | -0.383 | 0.000 |
C4 | -0.866 | 1.366 | 0.000 |
H5 | -0.276 | -1.853 | 0.905 |
H6 | -0.276 | -1.853 | -0.905 |
H7 | 2.218 | -0.313 | 0.000 |
H8 | -0.281 | 2.277 | 0.000 |
H9 | -1.509 | 1.362 | -0.874 |
H10 | -1.509 | 1.362 | 0.874 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4953 | 1.2806 | 1.4730 | 2.2377 | 2.2377 | 2.2711 | 2.1211 | 2.1096 | 2.1096 | C2 | 1.4953 | 1.4974 | 2.8184 | 1.0823 | 1.0823 | 2.4498 | 3.6074 | 3.1927 | 3.1927 | C3 | 1.2806 | 1.4974 | 2.6712 | 2.2408 | 2.2408 | 1.0677 | 3.0219 | 3.3005 | 3.3005 | C4 | 1.4730 | 2.8184 | 2.6712 | 3.3959 | 3.3959 | 3.5116 | 1.0825 | 1.0845 | 1.0845 | H5 | 2.2377 | 1.0823 | 2.2408 | 3.3959 | 1.8108 | 3.0678 | 4.2282 | 3.8762 | 3.4440 | H6 | 2.2377 | 1.0823 | 2.2408 | 3.3959 | 1.8108 | 3.0678 | 4.2282 | 3.4440 | 3.8762 | H7 | 2.2711 | 2.4498 | 1.0677 | 3.5116 | 3.0678 | 3.0678 | 3.5991 | 4.1784 | 4.1784 | H8 | 2.1211 | 3.6074 | 3.0219 | 1.0825 | 4.2282 | 4.2282 | 3.5991 | 1.7625 | 1.7625 | H9 | 2.1096 | 3.1927 | 3.3005 | 1.0845 | 3.8762 | 3.4440 | 4.1784 | 1.7625 | 1.7474 | H10 | 2.1096 | 3.1927 | 3.3005 | 1.0845 | 3.4440 | 3.8762 | 4.1784 | 1.7625 | 1.7474 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C3 | 50.670 | H1 | C2 | C6 | 119.629 | |
C2 | C3 | C6 | 24.796 | C2 | C3 | C10 | 72.685 | |
C2 | C6 | C3 | 35.466 | C2 | C6 | H4 | 49.642 | |
C2 | C6 | H5 | 33.224 | C3 | C2 | C6 | 119.738 | |
C3 | C6 | H4 | 51.771 | C3 | C6 | H5 | 66.169 | |
C3 | C10 | H7 | 9.387 | C3 | C10 | H8 | 65.267 | |
C3 | C10 | H9 | 74.650 | H4 | C6 | H5 | 74.537 | |
C6 | C3 | C10 | 86.553 | H7 | C10 | H8 | 58.883 | |
H7 | C10 | H9 | 77.931 | H8 | C10 | H9 | 60.284 |