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 | -614.498488 |
Energy at 298.15K | -614.504361 |
HF Energy | -614.213897 |
Nuclear repulsion energy | 159.271973 |
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' | 3848 | 3692 | 46.90 | |||
2 | A' | 3120 | 2993 | 13.35 | |||
3 | A' | 3040 | 2916 | 31.48 | |||
4 | A' | 1541 | 1478 | 2.93 | |||
5 | A' | 1510 | 1449 | 3.76 | |||
6 | A' | 1455 | 1396 | 2.28 | |||
7 | A' | 1304 | 1251 | 1.23 | |||
8 | A' | 1237 | 1186 | 42.61 | |||
9 | A' | 1059 | 1016 | 103.71 | |||
10 | A' | 1032 | 991 | 7.23 | |||
11 | A' | 775 | 743 | 65.72 | |||
12 | A' | 390 | 375 | 2.28 | |||
13 | A' | 248 | 238 | 9.11 | |||
14 | A" | 3179 | 3050 | 4.30 | |||
15 | A" | 3079 | 2954 | 23.73 | |||
16 | A" | 1317 | 1264 | 0.09 | |||
17 | A" | 1216 | 1167 | 0.41 | |||
18 | A" | 1068 | 1025 | 1.54 | |||
19 | A" | 806 | 773 | 0.16 | |||
20 | A" | 210 | 201 | 103.91 | |||
21 | A" | 121 | 116 | 20.03 |
A | B | C |
---|---|---|
0.98714 | 0.08174 | 0.07769 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.965 | -0.551 | 0.000 |
C2 | 0.000 | 0.612 | 0.000 |
Cl3 | -1.689 | 0.003 | 0.000 |
O4 | 2.269 | 0.021 | 0.000 |
H5 | 0.799 | -1.166 | 0.886 |
H6 | 0.799 | -1.166 | -0.886 |
H7 | 0.126 | 1.223 | 0.886 |
H8 | 0.126 | 1.223 | -0.886 |
H9 | 2.919 | -0.686 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5112 | 2.7106 | 1.4237 | 1.0912 | 1.0912 | 2.1530 | 2.1530 | 1.9590 | C2 | 1.5112 | 1.7953 | 2.3444 | 2.1416 | 2.1416 | 1.0839 | 1.0839 | 3.1945 | Cl3 | 2.7106 | 1.7953 | 3.9573 | 2.8883 | 2.8883 | 2.3599 | 2.3599 | 4.6589 | O4 | 1.4237 | 2.3444 | 3.9573 | 2.0861 | 2.0861 | 2.6116 | 2.6116 | 0.9601 | H5 | 1.0912 | 2.1416 | 2.8883 | 2.0861 | 1.7724 | 2.4819 | 3.0499 | 2.3472 | H6 | 1.0912 | 2.1416 | 2.8883 | 2.0861 | 1.7724 | 3.0499 | 2.4819 | 2.3472 | H7 | 2.1530 | 1.0839 | 2.3599 | 2.6116 | 2.4819 | 3.0499 | 1.7729 | 3.4967 | H8 | 2.1530 | 1.0839 | 2.3599 | 2.6116 | 3.0499 | 2.4819 | 1.7729 | 3.4967 | H9 | 1.9590 | 3.1945 | 4.6589 | 0.9601 | 2.3472 | 2.3472 | 3.4967 | 3.4967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 109.828 | C1 | C2 | H7 | 111.056 | |
C1 | C2 | H8 | 111.056 | C1 | O4 | H9 | 108.979 | |
C2 | C1 | O4 | 105.995 | C2 | C1 | H5 | 109.699 | |
C2 | C1 | H6 | 109.699 | Cl3 | C2 | H7 | 107.513 | |
Cl3 | C2 | H8 | 107.513 | O4 | C1 | H5 | 111.408 | |
O4 | C1 | H6 | 111.408 | H5 | C1 | H6 | 108.601 | |
H7 | C2 | H8 | 109.746 |