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 | -577.810173 |
Energy at 298.15K | -577.817968 |
HF Energy | -577.181541 |
Nuclear repulsion energy | 165.952523 |
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' | 3202 | 3027 | 28.47 | |||
2 | A' | 3184 | 3010 | 46.04 | |||
3 | A' | 3152 | 2980 | 2.95 | |||
4 | A' | 3101 | 2932 | 22.70 | |||
5 | A' | 1548 | 1464 | 8.04 | |||
6 | A' | 1538 | 1454 | 6.07 | |||
7 | A' | 1474 | 1393 | 5.59 | |||
8 | A' | 1347 | 1274 | 39.35 | |||
9 | A' | 1226 | 1159 | 11.26 | |||
10 | A' | 1120 | 1059 | 10.44 | |||
11 | A' | 930 | 879 | 9.22 | |||
12 | A' | 658 | 622 | 26.21 | |||
13 | A' | 433 | 409 | 1.65 | |||
14 | A' | 346 | 327 | 0.76 | |||
15 | A' | 279 | 264 | 0.06 | |||
16 | A" | 3199 | 3024 | 15.23 | |||
17 | A" | 3177 | 3003 | 1.59 | |||
18 | A" | 3096 | 2927 | 16.64 | |||
19 | A" | 1530 | 1447 | 0.28 | |||
20 | A" | 1527 | 1444 | 2.27 | |||
21 | A" | 1460 | 1380 | 8.71 | |||
22 | A" | 1396 | 1320 | 1.14 | |||
23 | A" | 1184 | 1119 | 1.52 | |||
24 | A" | 984 | 931 | 0.02 | |||
25 | A" | 964 | 912 | 0.67 | |||
26 | A" | 332 | 314 | 1.49 | |||
27 | A" | 247 | 234 | 0.02 |
A | B | C |
---|---|---|
0.26945 | 0.15152 | 0.10653 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.882 | 1.023 | 0.000 |
C2 | 0.564 | -0.067 | 0.000 |
C3 | 0.564 | -0.906 | 1.269 |
C4 | 0.564 | -0.906 | -1.269 |
H5 | 1.422 | 0.605 | 0.000 |
H6 | 1.459 | -1.533 | 1.288 |
H7 | 1.459 | -1.533 | -1.288 |
H8 | 0.562 | -0.276 | 2.158 |
H9 | 0.562 | -0.276 | -2.158 |
H10 | -0.314 | -1.554 | 1.300 |
H11 | -0.314 | -1.554 | -1.300 |
Cl1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Cl1 | 1.8110 | 2.7246 | 2.7246 | 2.3409 | 3.6974 | 3.6974 | 2.9031 | 2.9031 | 2.9418 | 2.9418 | C2 | 1.8110 | 1.5211 | 1.5211 | 1.0900 | 2.1463 | 2.1463 | 2.1677 | 2.1677 | 2.1609 | 2.1609 | C3 | 2.7246 | 1.5211 | 2.5378 | 2.1518 | 1.0927 | 2.7803 | 1.0895 | 3.4840 | 1.0911 | 2.7908 | C4 | 2.7246 | 1.5211 | 2.5378 | 2.1518 | 2.7803 | 1.0927 | 3.4840 | 1.0895 | 2.7908 | 1.0911 | H5 | 2.3409 | 1.0900 | 2.1518 | 2.1518 | 2.4961 | 2.4961 | 2.4843 | 2.4843 | 3.0599 | 3.0599 | H6 | 3.6974 | 2.1463 | 1.0927 | 2.7803 | 2.4961 | 2.5755 | 1.7722 | 3.7756 | 1.7729 | 3.1368 | H7 | 3.6974 | 2.1463 | 2.7803 | 1.0927 | 2.4961 | 2.5755 | 3.7756 | 1.7722 | 3.1368 | 1.7729 | H8 | 2.9031 | 2.1677 | 1.0895 | 3.4840 | 2.4843 | 1.7722 | 3.7756 | 4.3153 | 1.7705 | 3.7887 | H9 | 2.9031 | 2.1677 | 3.4840 | 1.0895 | 2.4843 | 3.7756 | 1.7722 | 4.3153 | 3.7887 | 1.7705 | H10 | 2.9418 | 2.1609 | 1.0911 | 2.7908 | 3.0599 | 1.7729 | 3.1368 | 1.7705 | 3.7887 | 2.5999 | H11 | 2.9418 | 2.1609 | 2.7908 | 1.0911 | 3.0599 | 3.1368 | 1.7729 | 3.7887 | 1.7705 | 2.5999 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | C3 | 109.400 | Cl1 | C2 | C4 | 109.400 | |
Cl1 | C3 | H5 | 55.900 | C2 | C3 | H6 | 109.301 | |
C2 | C3 | H8 | 111.194 | C2 | C3 | H10 | 110.550 | |
C2 | C4 | H7 | 109.301 | C2 | C4 | H9 | 111.194 | |
C2 | C4 | H11 | 110.550 | C3 | C2 | C4 | 113.064 | |
C3 | C2 | H5 | 109.898 | C4 | C2 | H5 | 109.898 | |
H6 | C3 | H8 | 108.610 | H6 | C3 | H10 | 108.551 | |
H7 | C4 | H9 | 108.610 | H7 | C4 | H11 | 108.551 | |
H8 | C3 | H10 | 108.573 | H9 | C4 | H11 | 108.573 |