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 | -303.310943 |
Energy at 298.15K | -303.317582 |
HF Energy | -302.448265 |
Nuclear repulsion energy | 193.382990 |
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' | 3182 | 3044 | 31.08 | |||
2 | A' | 3100 | 2966 | 44.02 | |||
3 | A' | 1526 | 1460 | 0.11 | |||
4 | A' | 1369 | 1310 | 0.62 | |||
5 | A' | 1258 | 1204 | 2.35 | |||
6 | A' | 1070 | 1024 | 38.65 | |||
7 | A' | 972 | 930 | 10.16 | |||
8 | A' | 929 | 889 | 2.94 | |||
9 | A' | 869 | 832 | 1.03 | |||
10 | A' | 732 | 700 | 2.07 | |||
11 | A' | 413 | 395 | 3.98 | |||
12 | A" | 3165 | 3028 | 0.58 | |||
13 | A" | 3088 | 2954 | 26.94 | |||
14 | A" | 1508 | 1443 | 0.11 | |||
15 | A" | 1368 | 1309 | 0.47 | |||
16 | A" | 1238 | 1184 | 0.00 | |||
17 | A" | 1170 | 1119 | 0.05 | |||
18 | A" | 1077 | 1030 | 2.20 | |||
19 | A" | 809 | 774 | 29.53 | |||
20 | A" | 750 | 718 | 2.27 | |||
21 | A" | 127 | 121 | 3.44 |
A | B | C |
---|---|---|
0.27464 | 0.25374 | 0.14809 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.556 | -1.046 | 0.000 |
O2 | 0.138 | -0.491 | 1.100 |
O3 | 0.138 | -0.491 | -1.100 |
C4 | 0.138 | 0.896 | 0.779 |
C5 | 0.138 | 0.896 | -0.779 |
H6 | 1.051 | 1.328 | 1.218 |
H7 | 1.051 | 1.328 | -1.218 |
H8 | -0.757 | 1.406 | 1.181 |
H9 | -0.757 | 1.406 | -1.181 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4139 | 1.4139 | 2.2042 | 2.2042 | 3.1142 | 3.1142 | 2.7287 | 2.7287 | O2 | 1.4139 | 2.1997 | 1.4231 | 2.3349 | 2.0380 | 3.0839 | 2.0984 | 3.0980 | O3 | 1.4139 | 2.1997 | 2.3349 | 1.4231 | 3.0839 | 2.0380 | 3.0980 | 2.0984 | C4 | 2.2042 | 1.4231 | 2.3349 | 1.5577 | 1.1012 | 2.2375 | 1.1054 | 2.2138 | C5 | 2.2042 | 2.3349 | 1.4231 | 1.5577 | 2.2375 | 1.1012 | 2.2138 | 1.1054 | H6 | 3.1142 | 2.0380 | 3.0839 | 1.1012 | 2.2375 | 2.4353 | 1.8098 | 3.0044 | H7 | 3.1142 | 3.0839 | 2.0380 | 2.2375 | 1.1012 | 2.4353 | 3.0044 | 1.8098 | H8 | 2.7287 | 2.0984 | 3.0980 | 1.1054 | 2.2138 | 1.8098 | 3.0044 | 2.3616 | H9 | 2.7287 | 3.0980 | 2.0984 | 2.2138 | 1.1054 | 3.0044 | 1.8098 | 2.3616 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 101.961 | O1 | O3 | C5 | 101.961 | |
O2 | O1 | O3 | 102.129 | O2 | C4 | C5 | 103.035 | |
O2 | C4 | H6 | 106.985 | O2 | C4 | H8 | 111.558 | |
O3 | C5 | C4 | 103.035 | O3 | C5 | H7 | 106.985 | |
O3 | C5 | H9 | 111.558 | C4 | C5 | H7 | 113.482 | |
C4 | C5 | H9 | 111.320 | C5 | C4 | H6 | 113.482 | |
C5 | C4 | H8 | 111.320 | H6 | C4 | H8 | 110.199 | |
H7 | C5 | H9 | 110.199 |