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 | -615.313125 |
Energy at 298.15K | -615.306661 |
HF Energy | -613.819228 |
Nuclear repulsion energy | 197.917597 |
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' | 3448 | 3249 | 4.21 | 69.61 | 0.73 | 0.85 |
2 | A' | 3442 | 3243 | 8.21 | 72.39 | 0.71 | 0.83 |
3 | A' | 3364 | 3169 | 9.91 | 184.71 | 0.15 | 0.26 |
4 | A' | 3356 | 3162 | 3.78 | 40.48 | 0.21 | 0.35 |
5 | A' | 3345 | 3151 | 3.49 | 24.25 | 0.54 | 0.70 |
6 | A' | 1888 | 1779 | 8.02 | 346.35 | 0.29 | 0.44 |
7 | A' | 1819 | 1714 | 26.58 | 7.95 | 0.40 | 0.57 |
8 | A' | 1597 | 1505 | 0.41 | 81.05 | 0.40 | 0.57 |
9 | A' | 1545 | 1456 | 4.66 | 5.85 | 0.48 | 0.64 |
10 | A' | 1447 | 1363 | 1.29 | 43.37 | 0.36 | 0.53 |
11 | A' | 1353 | 1275 | 52.54 | 13.64 | 0.38 | 0.55 |
12 | A' | 1139 | 1073 | 6.41 | 6.11 | 0.59 | 0.74 |
13 | A' | 979 | 923 | 11.53 | 0.96 | 0.22 | 0.36 |
14 | A' | 682 | 642 | 25.89 | 14.22 | 0.14 | 0.25 |
15 | A' | 567 | 534 | 2.18 | 6.89 | 0.62 | 0.77 |
16 | A' | 423 | 399 | 1.89 | 3.91 | 0.75 | 0.86 |
17 | A' | 264 | 248 | 0.24 | 2.76 | 0.71 | 0.83 |
18 | A" | 1124 | 1059 | 13.85 | 4.99 | 0.75 | 0.86 |
19 | A" | 1091 | 1028 | 55.71 | 4.09 | 0.75 | 0.86 |
20 | A" | 1061 | 999 | 51.52 | 5.29 | 0.75 | 0.86 |
21 | A" | 839 | 790 | 0.59 | 19.42 | 0.75 | 0.86 |
22 | A" | 743 | 700 | 0.27 | 5.37 | 0.75 | 0.86 |
23 | A" | 454 | 428 | 6.55 | 5.63 | 0.75 | 0.86 |
24 | A" | 143 | 135 | 0.29 | 3.19 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.18099 | 0.12412 | 0.07363 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.299 | 1.886 | 0.000 |
C2 | 0.000 | 0.578 | 0.000 |
C3 | 1.369 | 0.071 | 0.000 |
C4 | 1.737 | -1.218 | 0.000 |
Cl5 | -1.291 | -0.594 | 0.000 |
H6 | 0.501 | 2.619 | 0.000 |
H7 | -1.321 | 2.243 | 0.000 |
H8 | 2.130 | 0.849 | 0.000 |
H9 | 2.787 | -1.490 | 0.000 |
H10 | 1.012 | -2.023 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3416 | 2.4647 | 3.7119 | 2.6712 | 1.0848 | 1.0828 | 2.6411 | 4.5736 | 4.1227 | C2 | 1.3416 | 1.4597 | 2.4985 | 1.7440 | 2.1014 | 2.1257 | 2.1475 | 3.4702 | 2.7908 | C3 | 2.4647 | 1.4597 | 1.3403 | 2.7421 | 2.6916 | 3.4575 | 1.0889 | 2.1089 | 2.1241 | C4 | 3.7119 | 2.4985 | 1.3403 | 3.0922 | 4.0308 | 4.6186 | 2.1040 | 1.0840 | 1.0837 | Cl5 | 2.6712 | 1.7440 | 2.7421 | 3.0922 | 3.6790 | 2.8375 | 3.7137 | 4.1752 | 2.7106 | H6 | 1.0848 | 2.1014 | 2.6916 | 4.0308 | 3.6790 | 1.8601 | 2.4055 | 4.7021 | 4.6698 | H7 | 1.0828 | 2.1257 | 3.4575 | 4.6186 | 2.8375 | 1.8601 | 3.7222 | 5.5508 | 4.8624 | H8 | 2.6411 | 2.1475 | 1.0889 | 2.1040 | 3.7137 | 2.4055 | 3.7222 | 2.4299 | 3.0822 | H9 | 4.5736 | 3.4702 | 2.1089 | 1.0840 | 4.1752 | 4.7021 | 5.5508 | 2.4299 | 1.8527 | H10 | 4.1227 | 2.7908 | 2.1241 | 1.0837 | 2.7106 | 4.6698 | 4.8624 | 3.0822 | 1.8527 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.476 | C1 | C2 | Cl5 | 119.205 | |
C2 | C1 | H6 | 119.858 | C2 | C1 | H7 | 122.371 | |
C2 | C3 | C4 | 127.136 | C2 | C3 | H8 | 113.324 | |
C3 | C2 | Cl5 | 117.319 | C3 | C4 | H9 | 120.374 | |
C3 | C4 | H10 | 122.662 | C4 | C3 | H8 | 119.540 | |
H6 | C1 | H7 | 117.771 | H9 | C4 | H10 | 116.965 |