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 | -303.716037 |
Energy at 298.15K | |
HF Energy | -302.746898 |
Nuclear repulsion energy | 180.159899 |
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' | 3831 | 3634 | 66.58 | |||
2 | A' | 3823 | 3626 | 91.44 | |||
3 | A' | 3084 | 2925 | 26.77 | |||
4 | A' | 1841 | 1747 | 236.85 | |||
5 | A' | 1522 | 1444 | 4.38 | |||
6 | A' | 1504 | 1427 | 11.40 | |||
7 | A' | 1382 | 1311 | 134.69 | |||
8 | A' | 1317 | 1249 | 19.45 | |||
9 | A' | 1202 | 1140 | 129.49 | |||
10 | A' | 1146 | 1087 | 233.86 | |||
11 | A' | 885 | 839 | 34.01 | |||
12 | A' | 662 | 628 | 19.77 | |||
13 | A' | 480 | 456 | 26.23 | |||
14 | A' | 286 | 271 | 8.86 | |||
15 | A" | 3126 | 2966 | 17.80 | |||
16 | A" | 1267 | 1202 | 0.22 | |||
17 | A" | 1056 | 1002 | 0.73 | |||
18 | A" | 650 | 616 | 127.90 | |||
19 | A" | 500 | 474 | 10.29 | |||
20 | A" | 269 | 255 | 62.88 | |||
21 | A" | 78i | 74i | 31.46 |
A | B | C |
---|---|---|
0.35675 | 0.13607 | 0.10035 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.597 | -0.865 | 0.000 |
C2 | 0.000 | 0.523 | 0.000 |
O3 | -0.939 | 1.483 | 0.000 |
O4 | 1.192 | 0.733 | 0.000 |
O5 | 0.408 | -1.843 | 0.000 |
H6 | -1.237 | -0.953 | 0.885 |
H7 | -1.237 | -0.953 | -0.885 |
H8 | 1.234 | -1.347 | 0.000 |
H9 | -0.460 | 2.323 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5104 | 2.3726 | 2.3982 | 1.4023 | 1.0958 | 1.0958 | 1.8931 | 3.1908 | C2 | 1.5104 | 1.3430 | 1.2099 | 2.4007 | 2.1194 | 2.1194 | 2.2397 | 1.8584 | O3 | 2.3726 | 1.3430 | 2.2584 | 3.5884 | 2.6091 | 2.6091 | 3.5675 | 0.9667 | O4 | 2.3982 | 1.2099 | 2.2584 | 2.6927 | 3.0861 | 3.0861 | 2.0800 | 2.2928 | O5 | 1.4023 | 2.4007 | 3.5884 | 2.6927 | 2.0689 | 2.0689 | 0.9638 | 4.2557 | H6 | 1.0958 | 2.1194 | 2.6091 | 3.0861 | 2.0689 | 1.7700 | 2.6538 | 3.4815 | H7 | 1.0958 | 2.1194 | 2.6091 | 3.0861 | 2.0689 | 1.7700 | 2.6538 | 3.4815 | H8 | 1.8931 | 2.2397 | 3.5675 | 2.0800 | 0.9638 | 2.6538 | 2.6538 | 4.0419 | H9 | 3.1908 | 1.8584 | 0.9667 | 2.2928 | 4.2557 | 3.4815 | 3.4815 | 4.0419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.373 | C1 | C2 | O4 | 123.290 | |
C1 | O5 | H8 | 104.750 | C2 | C1 | O5 | 110.962 | |
C2 | C1 | H6 | 107.759 | C2 | C1 | H7 | 107.759 | |
C2 | O3 | H9 | 105.993 | O3 | C2 | O4 | 124.337 | |
O5 | C1 | H6 | 111.231 | O5 | C1 | H7 | 111.231 | |
H6 | C1 | H7 | 107.734 |