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 | -615.361654 |
Energy at 298.15K | |
HF Energy | -615.101144 |
Nuclear repulsion energy | 197.152911 |
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' | 3286 | 3135 | 1.50 | 63.26 | 0.74 | 0.85 |
2 | A' | 3279 | 3129 | 3.80 | 66.12 | 0.67 | 0.80 |
3 | A' | 3190 | 3044 | 4.17 | 214.55 | 0.14 | 0.24 |
4 | A' | 3186 | 3040 | 1.34 | 60.07 | 0.18 | 0.31 |
5 | A' | 3176 | 3031 | 3.17 | 23.57 | 0.75 | 0.86 |
6 | A' | 1701 | 1623 | 5.60 | 256.11 | 0.24 | 0.39 |
7 | A' | 1647 | 1572 | 39.35 | 11.47 | 0.27 | 0.43 |
8 | A' | 1472 | 1405 | 0.84 | 60.34 | 0.37 | 0.55 |
9 | A' | 1424 | 1359 | 4.81 | 4.70 | 0.39 | 0.56 |
10 | A' | 1334 | 1273 | 0.10 | 35.72 | 0.29 | 0.45 |
11 | A' | 1248 | 1191 | 50.97 | 14.11 | 0.46 | 0.63 |
12 | A' | 1050 | 1002 | 6.60 | 5.09 | 0.54 | 0.70 |
13 | A' | 909 | 868 | 10.10 | 0.99 | 0.60 | 0.75 |
14 | A' | 635 | 606 | 23.86 | 12.99 | 0.13 | 0.23 |
15 | A' | 529 | 505 | 2.15 | 6.26 | 0.62 | 0.76 |
16 | A' | 394 | 376 | 1.35 | 4.46 | 0.75 | 0.86 |
17 | A' | 248 | 236 | 0.10 | 2.97 | 0.69 | 0.82 |
18 | A" | 996 | 950 | 27.74 | 0.54 | 0.75 | 0.86 |
19 | A" | 903 | 862 | 38.10 | 3.19 | 0.75 | 0.86 |
20 | A" | 858 | 819 | 42.52 | 3.03 | 0.75 | 0.86 |
21 | A" | 728 | 695 | 1.02 | 7.95 | 0.75 | 0.86 |
22 | A" | 655 | 625 | 0.24 | 3.06 | 0.75 | 0.86 |
23 | A" | 404 | 386 | 8.55 | 0.71 | 0.75 | 0.86 |
24 | A" | 130 | 124 | 0.25 | 0.91 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.18044 | 0.12352 | 0.07332 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.322 | 1.880 | 0.000 |
C2 | 0.000 | 0.586 | 0.000 |
C3 | 1.371 | 0.090 | 0.000 |
C4 | 1.760 | -1.186 | 0.000 |
Cl5 | -1.291 | -0.618 | 0.000 |
H6 | 0.464 | 2.622 | 0.000 |
H7 | -1.346 | 2.219 | 0.000 |
H8 | 2.117 | 0.877 | 0.000 |
H9 | 2.810 | -1.438 | 0.000 |
H10 | 1.049 | -1.999 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3335 | 2.4632 | 3.7051 | 2.6789 | 1.0811 | 1.0785 | 2.6366 | 4.5624 | 4.1139 | C2 | 1.3335 | 1.4576 | 2.4966 | 1.7647 | 2.0888 | 2.1160 | 2.1369 | 3.4628 | 2.7895 | C3 | 2.4632 | 1.4576 | 1.3336 | 2.7543 | 2.6896 | 3.4510 | 1.0845 | 2.0992 | 2.1137 | C4 | 3.7051 | 2.4966 | 1.3336 | 3.1030 | 4.0221 | 4.6077 | 2.0935 | 1.0802 | 1.0800 | Cl5 | 2.6789 | 1.7647 | 2.7543 | 3.1030 | 3.6846 | 2.8367 | 3.7213 | 4.1821 | 2.7176 | H6 | 1.0811 | 2.0888 | 2.6896 | 4.0221 | 3.6846 | 1.8542 | 2.4035 | 4.6893 | 4.6581 | H7 | 1.0785 | 2.1160 | 3.4510 | 4.6077 | 2.8367 | 1.8542 | 3.7132 | 5.5354 | 4.8501 | H8 | 2.6366 | 2.1369 | 1.0845 | 2.0935 | 3.7213 | 2.4035 | 3.7132 | 2.4169 | 3.0680 | H9 | 4.5624 | 3.4628 | 2.0992 | 1.0802 | 4.1821 | 4.6893 | 5.5354 | 2.4169 | 1.8477 | H10 | 4.1139 | 2.7895 | 2.1137 | 1.0800 | 2.7176 | 4.6581 | 4.8501 | 3.0680 | 1.8477 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.832 | C1 | C2 | Cl5 | 119.025 | |
C2 | C1 | H6 | 119.418 | C2 | C1 | H7 | 122.270 | |
C2 | C3 | C4 | 126.824 | C2 | C3 | H8 | 113.593 | |
C3 | C2 | Cl5 | 117.143 | C3 | C4 | H9 | 120.479 | |
C3 | C4 | H10 | 121.919 | C4 | C3 | H8 | 119.583 | |
H6 | C1 | H7 | 118.312 | H9 | C4 | H10 | 117.603 |