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 | -688.399745 |
Energy at 298.15K | -688.403522 |
HF Energy | -687.555782 |
Nuclear repulsion energy | 263.855776 |
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' | 3336 | 3178 | 0.03 | |||
2 | A' | 3322 | 3164 | 1.16 | |||
3 | A' | 3301 | 3144 | 0.85 | |||
4 | A' | 1596 | 1520 | 13.53 | |||
5 | A' | 1516 | 1444 | 52.71 | |||
6 | A' | 1419 | 1352 | 13.10 | |||
7 | A' | 1261 | 1201 | 73.44 | |||
8 | A' | 1231 | 1173 | 16.93 | |||
9 | A' | 1171 | 1115 | 3.91 | |||
10 | A' | 1093 | 1041 | 9.28 | |||
11 | A' | 1028 | 979 | 25.25 | |||
12 | A' | 927 | 883 | 24.14 | |||
13 | A' | 886 | 844 | 1.26 | |||
14 | A' | 500 | 476 | 3.44 | |||
15 | A' | 313 | 298 | 0.29 | |||
16 | A" | 839 | 799 | 0.11 | |||
17 | A" | 787 | 749 | 24.93 | |||
18 | A" | 725 | 690 | 47.88 | |||
19 | A" | 626 | 597 | 7.68 | |||
20 | A" | 598 | 569 | 1.23 | |||
21 | A" | 224 | 213 | 1.64 |
A | B | C |
---|---|---|
0.30318 | 0.07098 | 0.05751 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.268 | 0.000 |
C2 | 1.321 | -0.123 | 0.000 |
C3 | 1.285 | -1.559 | 0.000 |
C4 | -0.046 | -1.912 | 0.000 |
O5 | -0.842 | -0.796 | 0.000 |
Cl6 | -0.728 | 1.817 | 0.000 |
H7 | 2.186 | 0.536 | 0.000 |
H8 | 2.133 | -2.242 | 0.000 |
H9 | -0.574 | -2.862 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3773 | 2.2333 | 2.1804 | 1.3568 | 1.7119 | 2.2028 | 3.2940 | 3.1822 | C2 | 1.3773 | 1.4364 | 2.2513 | 2.2651 | 2.8214 | 1.0880 | 2.2698 | 3.3308 | C3 | 2.2333 | 1.4364 | 1.3766 | 2.2595 | 3.9306 | 2.2807 | 1.0892 | 2.2704 | C4 | 2.1804 | 2.2513 | 1.3766 | 1.3710 | 3.7914 | 3.3130 | 2.2035 | 1.0871 | O5 | 1.3568 | 2.2651 | 2.2595 | 1.3710 | 2.6161 | 3.3085 | 3.3078 | 2.0833 | Cl6 | 1.7119 | 2.8214 | 3.9306 | 3.7914 | 2.6161 | 3.1832 | 4.9664 | 4.6821 | H7 | 2.2028 | 1.0880 | 2.2807 | 3.3130 | 3.3085 | 3.1832 | 2.7791 | 4.3783 | H8 | 3.2940 | 2.2698 | 1.0892 | 2.2035 | 3.3078 | 4.9664 | 2.7791 | 2.7771 | H9 | 3.1822 | 3.3308 | 2.2704 | 1.0871 | 2.0833 | 4.6821 | 4.3783 | 2.7771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.049 | C1 | C2 | H7 | 126.239 | |
C1 | O5 | C4 | 106.134 | C2 | C1 | O5 | 111.877 | |
C2 | C1 | Cl6 | 131.632 | C2 | C3 | C4 | 106.300 | |
C2 | C3 | H8 | 127.440 | C3 | C2 | H7 | 128.712 | |
C3 | C4 | O5 | 110.639 | C3 | C4 | H9 | 133.955 | |
C4 | C3 | H8 | 126.259 | O5 | C1 | Cl6 | 116.490 | |
O5 | C4 | H9 | 115.406 |