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 | -300.321569 |
Energy at 298.15K | -300.324777 |
HF Energy | -299.772075 |
Nuclear repulsion energy | 160.607905 |
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' | 3511 | 3414 | 52.37 | |||
2 | A' | 3078 | 2993 | 33.98 | |||
3 | A' | 1841 | 1790 | 81.11 | |||
4 | A' | 1684 | 1638 | 20.52 | |||
5 | A' | 1385 | 1346 | 28.03 | |||
6 | A' | 1355 | 1317 | 335.79 | |||
7 | A' | 1198 | 1165 | 13.46 | |||
8 | A' | 839 | 816 | 50.82 | |||
9 | A' | 685 | 666 | 13.05 | |||
10 | A' | 504 | 490 | 3.40 | |||
11 | A' | 292 | 284 | 33.30 | |||
12 | A" | 1029 | 1001 | 7.35 | |||
13 | A" | 651 | 633 | 104.88 | |||
14 | A" | 584 | 568 | 70.54 | |||
15 | A" | 225 | 218 | 16.49 |
A | B | C |
---|---|---|
0.35615 | 0.14969 | 0.10539 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.788 | -0.728 | 0.000 |
C2 | 0.000 | 0.588 | 0.000 |
O3 | -0.192 | -1.817 | 0.000 |
O4 | -0.532 | 1.687 | 0.000 |
O5 | 1.359 | 0.385 | 0.000 |
H6 | -1.878 | -0.611 | 0.000 |
H7 | 1.530 | -0.595 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5340 | 1.2407 | 2.4292 | 2.4188 | 1.0960 | 2.3224 | C2 | 1.5340 | 2.4119 | 1.2217 | 1.3741 | 2.2277 | 1.9338 | O3 | 1.2407 | 2.4119 | 3.5204 | 2.6934 | 2.0724 | 2.1121 | O4 | 2.4292 | 1.2217 | 3.5204 | 2.2962 | 2.6632 | 3.0759 | O5 | 2.4188 | 1.3741 | 2.6934 | 2.2962 | 3.3867 | 0.9946 | H6 | 1.0960 | 2.2277 | 2.0724 | 2.6632 | 3.3867 | 3.4083 | H7 | 2.3224 | 1.9338 | 2.1121 | 3.0759 | 0.9946 | 3.4083 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.261 | C1 | C2 | O5 | 112.442 | |
C2 | C1 | O3 | 120.379 | C2 | C1 | H6 | 114.764 | |
C2 | O5 | H7 | 108.394 | O3 | C1 | H6 | 124.857 | |
O4 | C2 | O5 | 124.297 |