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 | -2677.761002 |
Energy at 298.15K | -2677.771562 |
HF Energy | -2677.306879 |
Nuclear repulsion energy | 249.303792 |
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' | 3136 | 3000 | 24.61 | |||
2 | A' | 3115 | 2979 | 18.61 | |||
3 | A' | 3101 | 2966 | 4.45 | |||
4 | A' | 3040 | 2908 | 20.29 | |||
5 | A' | 1585 | 1516 | 8.83 | |||
6 | A' | 1575 | 1507 | 7.95 | |||
7 | A' | 1491 | 1426 | 5.67 | |||
8 | A' | 1318 | 1261 | 43.15 | |||
9 | A' | 1231 | 1178 | 18.47 | |||
10 | A' | 1109 | 1060 | 6.12 | |||
11 | A' | 878 | 840 | 4.99 | |||
12 | A' | 581 | 556 | 10.23 | |||
13 | A' | 413 | 395 | 0.80 | |||
14 | A' | 304 | 291 | 1.25 | |||
15 | A' | 274 | 262 | 0.49 | |||
16 | A" | 3127 | 2991 | 9.81 | |||
17 | A" | 3104 | 2969 | 2.79 | |||
18 | A" | 3036 | 2904 | 8.43 | |||
19 | A" | 1568 | 1500 | 0.98 | |||
20 | A" | 1564 | 1496 | 3.18 | |||
21 | A" | 1475 | 1411 | 11.26 | |||
22 | A" | 1405 | 1344 | 0.96 | |||
23 | A" | 1148 | 1098 | 1.01 | |||
24 | A" | 1000 | 957 | 2.23 | |||
25 | A" | 978 | 935 | 0.16 | |||
26 | A" | 293 | 280 | 0.59 | |||
27 | A" | 263 | 251 | 0.02 |
A | B | C |
---|---|---|
0.26222 | 0.09587 | 0.07542 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.471 | -0.901 | 0.000 |
Br2 | -0.068 | 1.012 | 0.000 |
H3 | 1.566 | -0.883 | 0.000 |
C4 | -0.068 | -1.562 | 1.285 |
C5 | -0.068 | -1.562 | -1.285 |
H6 | -1.164 | -1.513 | 1.295 |
H7 | 0.244 | -2.617 | 1.310 |
H8 | 0.319 | -1.054 | 2.176 |
H9 | -1.164 | -1.513 | -1.295 |
H10 | 0.244 | -2.617 | -1.310 |
H11 | 0.319 | -1.054 | -2.176 |
C1 | Br2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.9869 | 1.0949 | 1.5422 | 1.5422 | 2.1746 | 2.1711 | 2.1868 | 2.1746 | 2.1711 | 2.1868 | Br2 | 1.9869 | 2.5014 | 2.8766 | 2.8766 | 3.0423 | 3.8707 | 3.0248 | 3.0423 | 3.8707 | 3.0248 | H3 | 1.0949 | 2.5014 | 2.1868 | 2.1868 | 3.0872 | 2.5442 | 2.5141 | 3.0872 | 2.5442 | 2.5141 | C4 | 1.5422 | 2.8766 | 2.1868 | 2.5693 | 1.0976 | 1.1006 | 1.0967 | 2.8038 | 2.8180 | 3.5192 | C5 | 1.5422 | 2.8766 | 2.1868 | 2.5693 | 2.8038 | 2.8180 | 3.5192 | 1.0976 | 1.1006 | 1.0967 | H6 | 2.1746 | 3.0423 | 3.0872 | 1.0976 | 2.8038 | 1.7895 | 1.7850 | 2.5909 | 3.1605 | 3.8029 | H7 | 2.1711 | 3.8707 | 2.5442 | 1.1006 | 2.8180 | 1.7895 | 1.7895 | 3.1605 | 2.6193 | 3.8212 | H8 | 2.1868 | 3.0248 | 2.5141 | 1.0967 | 3.5192 | 1.7850 | 1.7895 | 3.8029 | 3.8212 | 4.3522 | H9 | 2.1746 | 3.0423 | 3.0872 | 2.8038 | 1.0976 | 2.5909 | 3.1605 | 3.8029 | 1.7895 | 1.7850 | H10 | 2.1711 | 3.8707 | 2.5442 | 2.8180 | 1.1006 | 3.1605 | 2.6193 | 3.8212 | 1.7895 | 1.7895 | H11 | 2.1868 | 3.0248 | 2.5141 | 3.5192 | 1.0967 | 3.8029 | 3.8212 | 4.3522 | 1.7850 | 1.7895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H6 | 109.778 | C1 | C4 | H7 | 109.332 | |
C1 | C4 | H8 | 110.791 | C1 | C5 | H9 | 109.778 | |
C1 | C5 | H10 | 109.332 | C1 | C5 | H11 | 110.791 | |
Br2 | C1 | H3 | 104.785 | Br2 | C1 | C4 | 108.536 | |
Br2 | C1 | C5 | 108.536 | H3 | C1 | C4 | 110.901 | |
H3 | C1 | C5 | 110.901 | C4 | C1 | C5 | 112.812 | |
H6 | C4 | H7 | 108.992 | H6 | C4 | H8 | 108.866 | |
H7 | C4 | H8 | 109.052 | H9 | C5 | H10 | 108.992 | |
H9 | C5 | H11 | 108.866 | H10 | C5 | H11 | 109.052 |