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 | -301.385851 |
Energy at 298.15K | |
HF Energy | -300.765456 |
Nuclear repulsion energy | 183.957967 |
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' | 3139 | 3044 | ||||
2 | A' | 3068 | 2976 | ||||
3 | A' | 1575 | 1528 | ||||
4 | A' | 1330 | 1290 | ||||
5 | A' | 1210 | 1173 | ||||
6 | A' | 915 | 887 | ||||
7 | A' | 874 | 848 | ||||
8 | A' | 862 | 836 | ||||
9 | A' | 818 | 793 | ||||
10 | A' | 606 | 588 | ||||
11 | A' | 335 | 325 | ||||
12 | A" | 3117 | 3023 | ||||
13 | A" | 3057 | 2965 | ||||
14 | A" | 1559 | 1512 | ||||
15 | A" | 1353 | 1312 | ||||
16 | A" | 1253 | 1215 | ||||
17 | A" | 1112 | 1078 | ||||
18 | A" | 927 | 899 | ||||
19 | A" | 738 | 715 | ||||
20 | A" | 668 | 648 | ||||
21 | A" | 32i | 31i |
A | B | C |
---|---|---|
0.24799 | 0.22890 | 0.13437 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.657 | -1.098 | 0.000 |
O2 | 0.163 | -0.507 | 1.185 |
O3 | 0.163 | -0.507 | -1.185 |
C4 | 0.163 | 0.939 | 0.788 |
C5 | 0.163 | 0.939 | -0.788 |
H6 | 1.078 | 1.362 | 1.215 |
H7 | 1.078 | 1.362 | -1.215 |
H8 | -0.727 | 1.449 | 1.175 |
H9 | -0.727 | 1.449 | -1.175 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.5567 | 1.5567 | 2.3322 | 2.3322 | 3.2462 | 3.2462 | 2.8056 | 2.8056 | O2 | 1.5567 | 2.3691 | 1.4987 | 2.4458 | 2.0815 | 3.1764 | 2.1489 | 3.1914 | O3 | 1.5567 | 2.3691 | 2.4458 | 1.4987 | 3.1764 | 2.0815 | 3.1914 | 2.1489 | C4 | 2.3322 | 1.4987 | 2.4458 | 1.5768 | 1.0955 | 2.2432 | 1.0964 | 2.2152 | C5 | 2.3322 | 2.4458 | 1.4987 | 1.5768 | 2.2432 | 1.0955 | 2.2152 | 1.0964 | H6 | 3.2462 | 2.0815 | 3.1764 | 1.0955 | 2.2432 | 2.4301 | 1.8083 | 2.9967 | H7 | 3.2462 | 3.1764 | 2.0815 | 2.2432 | 1.0955 | 2.4301 | 2.9967 | 1.8083 | H8 | 2.8056 | 2.1489 | 3.1914 | 1.0964 | 2.2152 | 1.8083 | 2.9967 | 2.3498 | H9 | 2.8056 | 3.1914 | 2.1489 | 2.2152 | 1.0964 | 2.9967 | 1.8083 | 2.3498 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 99.493 | O1 | O3 | C5 | 99.493 | |
O2 | O1 | O3 | 99.090 | O2 | C4 | C5 | 105.327 | |
O2 | C4 | H6 | 105.661 | O2 | C4 | H8 | 110.849 | |
O3 | C5 | C4 | 105.327 | O3 | C5 | H7 | 105.661 | |
O3 | C5 | H9 | 110.849 | C4 | C5 | H7 | 112.920 | |
C4 | C5 | H9 | 110.642 | C5 | C4 | H6 | 112.920 | |
C5 | C4 | H8 | 110.642 | H6 | C4 | H8 | 111.177 | |
H7 | C5 | H9 | 111.177 |