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 | -688.698987 |
Energy at 298.15K | -688.702668 |
HF Energy | -687.593803 |
Nuclear repulsion energy | 264.180933 |
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' | 3303 | 3176 | ||||
2 | A' | 3284 | 3158 | ||||
3 | A' | 3263 | 3138 | ||||
4 | A' | 1586 | 1525 | ||||
5 | A' | 1507 | 1449 | ||||
6 | A' | 1397 | 1344 | ||||
7 | A' | 1237 | 1190 | ||||
8 | A' | 1211 | 1165 | ||||
9 | A' | 1152 | 1108 | ||||
10 | A' | 1081 | 1039 | ||||
11 | A' | 1022 | 983 | ||||
12 | A' | 921 | 886 | ||||
13 | A' | 883 | 849 | ||||
14 | A' | 494 | 475 | ||||
15 | A' | 310 | 298 | ||||
16 | A" | 798 | 768 | ||||
17 | A" | 756 | 727 | ||||
18 | A" | 711 | 683 | ||||
19 | A" | 608 | 584 | ||||
20 | A" | 559 | 537 | ||||
21 | A" | 215 | 207 |
A | B | C |
---|---|---|
0.30487 | 0.07106 | 0.05763 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.268 | 0.000 |
C2 | 1.315 | -0.111 | 0.000 |
C3 | 1.290 | -1.552 | 0.000 |
C4 | -0.029 | -1.914 | 0.000 |
O5 | -0.838 | -0.802 | 0.000 |
Cl6 | -0.737 | 1.812 | 0.000 |
H7 | 2.172 | 0.548 | 0.000 |
H8 | 2.141 | -2.220 | 0.000 |
H9 | -0.549 | -2.860 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3686 | 2.2307 | 2.1819 | 1.3593 | 1.7107 | 2.1899 | 3.2829 | 3.1757 | C2 | 1.3686 | 1.4407 | 2.2483 | 2.2610 | 2.8121 | 1.0810 | 2.2653 | 3.3214 | C3 | 2.2307 | 1.4407 | 1.3680 | 2.2562 | 3.9272 | 2.2770 | 1.0822 | 2.2576 | C4 | 2.1819 | 2.2483 | 1.3680 | 1.3745 | 3.7924 | 3.3019 | 2.1916 | 1.0800 | O5 | 1.3593 | 2.2610 | 2.2562 | 1.3745 | 2.6164 | 3.2987 | 3.2993 | 2.0775 | Cl6 | 1.7107 | 2.8121 | 3.9272 | 3.7924 | 2.6164 | 3.1714 | 4.9541 | 4.6757 | H7 | 2.1899 | 1.0810 | 2.2770 | 3.3019 | 3.2987 | 3.1714 | 2.7684 | 4.3610 | H8 | 3.2829 | 2.2653 | 1.0822 | 2.1916 | 3.2993 | 4.9541 | 2.7684 | 2.7657 | H9 | 3.1757 | 3.3214 | 2.2576 | 1.0800 | 2.0775 | 4.6757 | 4.3610 | 2.7657 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.105 | C1 | C2 | H7 | 126.355 | |
C1 | O5 | C4 | 105.899 | C2 | C1 | O5 | 111.965 | |
C2 | C1 | Cl6 | 131.586 | C2 | C3 | C4 | 106.325 | |
C2 | C3 | H8 | 127.189 | C3 | C2 | H7 | 128.540 | |
C3 | C4 | O5 | 110.706 | C3 | C4 | H9 | 134.170 | |
C4 | C3 | H8 | 126.485 | O5 | C1 | Cl6 | 116.450 | |
O5 | C4 | H9 | 115.124 |