Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -613.858820 |
Energy at 298.15K | -613.864707 |
HF Energy | -613.049640 |
Nuclear repulsion energy | 159.144117 |
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' | 3896 | 3746 | ||||
2 | A' | 3115 | 2995 | ||||
3 | A' | 3026 | 2910 | ||||
4 | A' | 1538 | 1479 | ||||
5 | A' | 1507 | 1449 | ||||
6 | A' | 1482 | 1425 | ||||
7 | A' | 1343 | 1291 | ||||
8 | A' | 1264 | 1215 | ||||
9 | A' | 1096 | 1054 | ||||
10 | A' | 1050 | 1010 | ||||
11 | A' | 806 | 775 | ||||
12 | A' | 396 | 381 | ||||
13 | A' | 253 | 243 | ||||
14 | A" | 3181 | 3059 | ||||
15 | A" | 3071 | 2953 | ||||
16 | A" | 1325 | 1274 | ||||
17 | A" | 1231 | 1184 | ||||
18 | A" | 1091 | 1049 | ||||
19 | A" | 819 | 788 | ||||
20 | A" | 184 | 177 | ||||
21 | A" | 128 | 123 |
A | B | C |
---|---|---|
0.97914 | 0.08174 | 0.07768 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.965 | -0.562 | 0.000 |
C2 | 0.000 | 0.612 | 0.000 |
Cl3 | -1.688 | 0.018 | 0.000 |
O4 | 2.269 | 0.004 | 0.000 |
H5 | 0.784 | -1.180 | 0.892 |
H6 | 0.784 | -1.180 | -0.892 |
H7 | 0.146 | 1.223 | 0.893 |
H8 | 0.146 | 1.223 | -0.893 |
H9 | 2.888 | -0.729 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5196 | 2.7156 | 1.4218 | 1.1002 | 1.1002 | 2.1572 | 2.1572 | 1.9306 | C2 | 1.5196 | 1.7896 | 2.3495 | 2.1500 | 2.1500 | 1.0919 | 1.0919 | 3.1846 | Cl3 | 2.7156 | 1.7896 | 3.9575 | 2.8883 | 2.8883 | 2.3694 | 2.3694 | 4.6369 | O4 | 1.4218 | 2.3495 | 3.9575 | 2.0983 | 2.0983 | 2.6063 | 2.6063 | 0.9593 | H5 | 1.1002 | 2.1500 | 2.8883 | 2.0983 | 1.7837 | 2.4863 | 3.0608 | 2.3294 | H6 | 1.1002 | 2.1500 | 2.8883 | 2.0983 | 1.7837 | 3.0608 | 2.4863 | 2.3294 | H7 | 2.1572 | 1.0919 | 2.3694 | 2.6063 | 2.4863 | 3.0608 | 1.7866 | 3.4826 | H8 | 2.1572 | 1.0919 | 2.3694 | 2.6063 | 3.0608 | 2.4863 | 1.7866 | 3.4826 | H9 | 1.9306 | 3.1846 | 4.6369 | 0.9593 | 2.3294 | 2.3294 | 3.4826 | 3.4826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.025 | C1 | C2 | H7 | 110.313 | |
C1 | C2 | H8 | 110.313 | C1 | O4 | H9 | 106.734 | |
C2 | C1 | O4 | 105.980 | C2 | C1 | H5 | 109.259 | |
C2 | C1 | H6 | 109.259 | Cl3 | C2 | H7 | 108.176 | |
Cl3 | C2 | H8 | 108.176 | O4 | C1 | H5 | 111.980 | |
O4 | C1 | H6 | 111.980 | H5 | C1 | H6 | 108.320 | |
H7 | C2 | H8 | 109.783 |