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 | -688.600233 |
Energy at 298.15K | -688.603950 |
HF Energy | -687.588659 |
Nuclear repulsion energy | 265.403531 |
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' | 3325 | 3149 | 0.06 | |||
2 | A' | 3307 | 3132 | 0.50 | |||
3 | A' | 3290 | 3116 | 1.27 | |||
4 | A' | 1597 | 1513 | 15.64 | |||
5 | A' | 1514 | 1434 | 50.79 | |||
6 | A' | 1425 | 1350 | 17.79 | |||
7 | A' | 1271 | 1204 | 68.60 | |||
8 | A' | 1243 | 1177 | 26.06 | |||
9 | A' | 1180 | 1117 | 5.41 | |||
10 | A' | 1105 | 1047 | 9.56 | |||
11 | A' | 1046 | 991 | 23.99 | |||
12 | A' | 939 | 889 | 26.79 | |||
13 | A' | 895 | 848 | 1.32 | |||
14 | A' | 505 | 479 | 3.29 | |||
15 | A' | 316 | 299 | 0.50 | |||
16 | A" | 787 | 746 | 8.90 | |||
17 | A" | 750 | 710 | 36.12 | |||
18 | A" | 707 | 670 | 47.09 | |||
19 | A" | 623 | 590 | 13.78 | |||
20 | A" | 568 | 538 | 0.03 | |||
21 | A" | 219 | 208 | 2.18 |
A | B | C |
---|---|---|
0.30725 | 0.07175 | 0.05817 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.267 | 0.000 |
C2 | 1.309 | -0.129 | 0.000 |
C3 | 1.268 | -1.557 | 0.000 |
C4 | -0.054 | -1.903 | 0.000 |
O5 | -0.841 | -0.789 | 0.000 |
Cl6 | -0.712 | 1.812 | 0.000 |
H7 | 2.172 | 0.520 | 0.000 |
H8 | 2.108 | -2.237 | 0.000 |
H9 | -0.586 | -2.842 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3679 | 2.2217 | 2.1709 | 1.3499 | 1.7013 | 2.1867 | 3.2730 | 3.1632 | C2 | 1.3679 | 1.4291 | 2.2380 | 2.2499 | 2.8023 | 1.0795 | 2.2543 | 3.3093 | C3 | 2.2217 | 1.4291 | 1.3670 | 2.2454 | 3.9081 | 2.2656 | 1.0804 | 2.2554 | C4 | 2.1709 | 2.2380 | 1.3670 | 1.3647 | 3.7732 | 3.2909 | 2.1878 | 1.0784 | O5 | 1.3499 | 2.2499 | 2.2454 | 1.3647 | 2.6039 | 3.2855 | 3.2859 | 2.0689 | Cl6 | 1.7013 | 2.8023 | 3.9081 | 3.7732 | 2.6039 | 3.1600 | 4.9342 | 4.6555 | H7 | 2.1867 | 1.0795 | 2.2656 | 3.2909 | 3.2855 | 3.1600 | 2.7580 | 4.3483 | H8 | 3.2730 | 2.2543 | 1.0804 | 2.1878 | 3.2859 | 4.9342 | 2.7580 | 2.7607 | H9 | 3.1632 | 3.3093 | 2.2554 | 1.0784 | 2.0689 | 4.6555 | 4.3483 | 2.7607 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.160 | C1 | C2 | H7 | 126.223 | |
C1 | O5 | C4 | 106.202 | C2 | C1 | O5 | 111.752 | |
C2 | C1 | Cl6 | 131.550 | C2 | C3 | C4 | 106.317 | |
C2 | C3 | H8 | 127.335 | C3 | C2 | H7 | 128.617 | |
C3 | C4 | O5 | 110.569 | C3 | C4 | H9 | 134.192 | |
C4 | C3 | H8 | 126.348 | O5 | C1 | Cl6 | 116.698 | |
O5 | C4 | H9 | 115.239 |