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 | -300.250470 |
Energy at 298.15K | -300.253747 |
HF Energy | -299.775559 |
Nuclear repulsion energy | 161.917763 |
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' | 3639 | 3386 | 75.54 | |||
2 | A' | 3175 | 2955 | 29.58 | |||
3 | A' | 1911 | 1778 | 120.57 | |||
4 | A' | 1779 | 1655 | 48.41 | |||
5 | A' | 1422 | 1323 | 25.81 | |||
6 | A' | 1376 | 1280 | 384.14 | |||
7 | A' | 1239 | 1153 | 2.40 | |||
8 | A' | 873 | 812 | 53.27 | |||
9 | A' | 704 | 655 | 15.58 | |||
10 | A' | 520 | 484 | 4.19 | |||
11 | A' | 298 | 277 | 37.06 | |||
12 | A" | 1078 | 1003 | 7.62 | |||
13 | A" | 665 | 619 | 103.44 | |||
14 | A" | 608 | 566 | 89.90 | |||
15 | A" | 227 | 211 | 20.93 |
A | B | C |
---|---|---|
0.36115 | 0.15223 | 0.10709 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.779 | -0.729 | 0.000 |
C2 | 0.000 | 0.584 | 0.000 |
O3 | -0.184 | -1.802 | 0.000 |
O4 | -0.538 | 1.670 | 0.000 |
O5 | 1.346 | 0.389 | 0.000 |
H6 | -1.862 | -0.615 | 0.000 |
H7 | 1.541 | -0.577 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5264 | 1.2271 | 2.4105 | 2.4011 | 1.0883 | 2.3256 | C2 | 1.5264 | 2.3927 | 1.2117 | 1.3601 | 2.2141 | 1.9298 | O3 | 1.2271 | 2.3927 | 3.4894 | 2.6719 | 2.0550 | 2.1157 | O4 | 2.4105 | 1.2117 | 3.4894 | 2.2781 | 2.6404 | 3.0614 | O5 | 2.4011 | 1.3601 | 2.6719 | 2.2781 | 3.3609 | 0.9855 | H6 | 1.0883 | 2.2141 | 2.0550 | 2.6404 | 3.3609 | 3.4032 | H7 | 2.3256 | 1.9298 | 2.1157 | 3.0614 | 0.9855 | 3.4032 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.958 | C1 | C2 | O5 | 112.444 | |
C2 | C1 | O3 | 120.287 | C2 | C1 | H6 | 114.689 | |
C2 | O5 | H7 | 109.688 | O3 | C1 | H6 | 125.023 | |
O4 | C2 | O5 | 124.598 |