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 | -612.255569 |
Energy at 298.15K | |
HF Energy | -612.084578 |
Nuclear repulsion energy | 196.478302 |
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' | 3290 | 3290 | 1.63 | 60.78 | 0.73 | 0.84 |
2 | A' | 3282 | 3282 | 5.26 | 64.04 | 0.66 | 0.79 |
3 | A' | 3198 | 3198 | 2.90 | 147.60 | 0.12 | 0.21 |
4 | A' | 3195 | 3195 | 1.40 | 62.52 | 0.17 | 0.29 |
5 | A' | 3180 | 3180 | 2.79 | 27.25 | 0.66 | 0.79 |
6 | A' | 1701 | 1701 | 4.15 | 122.81 | 0.27 | 0.43 |
7 | A' | 1657 | 1657 | 28.42 | 8.00 | 0.30 | 0.46 |
8 | A' | 1522 | 1522 | 1.40 | 61.85 | 0.42 | 0.59 |
9 | A' | 1474 | 1474 | 4.59 | 5.25 | 0.39 | 0.56 |
10 | A' | 1379 | 1379 | 0.46 | 27.61 | 0.37 | 0.54 |
11 | A' | 1263 | 1263 | 39.00 | 13.59 | 0.38 | 0.55 |
12 | A' | 1095 | 1095 | 9.97 | 4.30 | 0.64 | 0.78 |
13 | A' | 908 | 908 | 12.25 | 1.14 | 0.31 | 0.48 |
14 | A' | 622 | 622 | 21.00 | 13.61 | 0.14 | 0.25 |
15 | A' | 537 | 537 | 4.34 | 4.67 | 0.75 | 0.86 |
16 | A' | 401 | 401 | 0.95 | 3.66 | 0.75 | 0.86 |
17 | A' | 256 | 256 | 0.21 | 2.45 | 0.70 | 0.82 |
18 | A" | 1028 | 1028 | 24.97 | 1.16 | 0.75 | 0.86 |
19 | A" | 980 | 980 | 52.01 | 1.95 | 0.75 | 0.86 |
20 | A" | 944 | 944 | 58.86 | 2.42 | 0.75 | 0.86 |
21 | A" | 774 | 774 | 0.77 | 21.40 | 0.75 | 0.86 |
22 | A" | 680 | 680 | 0.56 | 3.42 | 0.75 | 0.86 |
23 | A" | 418 | 418 | 8.76 | 6.14 | 0.75 | 0.86 |
24 | A" | 143 | 143 | 0.36 | 3.51 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.17845 | 0.12328 | 0.07291 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.332 | 1.888 | 0.000 |
C2 | 0.000 | 0.592 | 0.000 |
C3 | 1.380 | 0.097 | 0.000 |
C4 | 1.760 | -1.186 | 0.000 |
Cl5 | -1.289 | -0.626 | 0.000 |
H6 | 0.443 | 2.645 | 0.000 |
H7 | -1.361 | 2.220 | 0.000 |
H8 | 2.128 | 0.886 | 0.000 |
H9 | 2.808 | -1.457 | 0.000 |
H10 | 1.040 | -1.994 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3379 | 2.4784 | 3.7187 | 2.6899 | 1.0836 | 1.0806 | 2.6568 | 4.5885 | 4.1174 | C2 | 1.3379 | 1.4666 | 2.5020 | 1.7734 | 2.0999 | 2.1218 | 2.1480 | 3.4764 | 2.7873 | C3 | 2.4784 | 1.4666 | 1.3379 | 2.7653 | 2.7148 | 3.4674 | 1.0865 | 2.1103 | 2.1183 | C4 | 3.7187 | 2.5020 | 1.3379 | 3.0998 | 4.0508 | 4.6198 | 2.1039 | 1.0824 | 1.0824 | Cl5 | 2.6899 | 1.7734 | 2.7653 | 3.0998 | 3.7011 | 2.8472 | 3.7360 | 4.1801 | 2.7004 | H6 | 1.0836 | 2.0999 | 2.7148 | 4.0508 | 3.7011 | 1.8533 | 2.4357 | 4.7349 | 4.6768 | H7 | 1.0806 | 2.1218 | 3.4674 | 4.6198 | 2.8472 | 1.8533 | 3.7352 | 5.5590 | 4.8498 | H8 | 2.6568 | 2.1480 | 1.0865 | 2.1039 | 3.7360 | 2.4357 | 3.7352 | 2.4396 | 3.0781 | H9 | 4.5885 | 3.4764 | 2.1103 | 1.0824 | 4.1801 | 4.7349 | 5.5590 | 2.4396 | 1.8478 | H10 | 4.1174 | 2.7873 | 2.1183 | 1.0824 | 2.7004 | 4.6768 | 4.8498 | 3.0781 | 1.8478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.128 | C1 | C2 | Cl5 | 119.004 | |
C2 | C1 | H6 | 119.899 | C2 | C1 | H7 | 122.285 | |
C2 | C3 | C4 | 126.225 | C2 | C3 | H8 | 113.724 | |
C3 | C2 | Cl5 | 116.868 | C3 | C4 | H9 | 121.005 | |
C3 | C4 | H10 | 121.791 | C4 | C3 | H8 | 120.050 | |
H6 | C1 | H7 | 117.816 | H9 | C4 | H10 | 117.205 |