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 | -303.351011 |
Energy at 298.15K | -303.357486 |
HF Energy | -302.442579 |
Nuclear repulsion energy | 191.576563 |
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' | 3151 | 3003 | ||||
2 | A' | 3068 | 2924 | ||||
3 | A' | 1505 | 1435 | ||||
4 | A' | 1339 | 1276 | ||||
5 | A' | 1236 | 1178 | ||||
6 | A' | 1019 | 971 | ||||
7 | A' | 944 | 899 | ||||
8 | A' | 858 | 817 | ||||
9 | A' | 835 | 796 | ||||
10 | A' | 689 | 657 | ||||
11 | A' | 408 | 389 | ||||
12 | A" | 3134 | 2987 | ||||
13 | A" | 3055 | 2912 | ||||
14 | A" | 1488 | 1418 | ||||
15 | A" | 1337 | 1275 | ||||
16 | A" | 1213 | 1156 | ||||
17 | A" | 1150 | 1096 | ||||
18 | A" | 1032 | 983 | ||||
19 | A" | 740 | 706 | ||||
20 | A" | 637 | 608 | ||||
21 | A" | 123 | 118 |
A | B | C |
---|---|---|
0.27103 | 0.24754 | 0.14576 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.597 | -1.052 | 0.000 |
O2 | 0.148 | -0.490 | 1.123 |
O3 | 0.148 | -0.490 | -1.123 |
C4 | 0.148 | 0.897 | 0.781 |
C5 | 0.148 | 0.897 | -0.781 |
H6 | 1.062 | 1.330 | 1.222 |
H7 | 1.062 | 1.330 | -1.222 |
H8 | -0.751 | 1.410 | 1.174 |
H9 | -0.751 | 1.410 | -1.174 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4602 | 1.4602 | 2.2279 | 2.2279 | 3.1495 | 3.1495 | 2.7314 | 2.7314 | O2 | 1.4602 | 2.2462 | 1.4285 | 2.3557 | 2.0389 | 3.1060 | 2.1020 | 3.1132 | O3 | 1.4602 | 2.2462 | 2.3557 | 1.4285 | 3.1060 | 2.0389 | 3.1132 | 2.1020 | C4 | 2.2279 | 1.4285 | 2.3557 | 1.5622 | 1.1033 | 2.2440 | 1.1067 | 2.2119 | C5 | 2.2279 | 2.3557 | 1.4285 | 1.5622 | 2.2440 | 1.1033 | 2.2119 | 1.1067 | H6 | 3.1495 | 2.0389 | 3.1060 | 1.1033 | 2.2440 | 2.4442 | 1.8152 | 3.0055 | H7 | 3.1495 | 3.1060 | 2.0389 | 2.2440 | 1.1033 | 2.4442 | 3.0055 | 1.8152 | H8 | 2.7314 | 2.1020 | 3.1132 | 1.1067 | 2.2119 | 1.8152 | 3.0055 | 2.3478 | H9 | 2.7314 | 3.1132 | 2.1020 | 2.2119 | 1.1067 | 3.0055 | 1.8152 | 2.3478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 100.925 | O1 | O3 | C5 | 100.925 | |
O2 | O1 | O3 | 100.551 | O2 | C4 | C5 | 103.851 | |
O2 | C4 | H6 | 106.575 | O2 | C4 | H8 | 111.392 | |
O3 | C5 | C4 | 103.851 | O3 | C5 | H7 | 106.575 | |
O3 | C5 | H9 | 111.392 | C4 | C5 | H7 | 113.561 | |
C4 | C5 | H9 | 110.788 | C5 | C4 | H6 | 113.561 | |
C5 | C4 | H8 | 110.788 | H6 | C4 | H8 | 110.435 | |
H7 | C5 | H9 | 110.435 |