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 | -303.291768 |
Energy at 298.15K | -303.298217 |
HF Energy | -302.419284 |
Nuclear repulsion energy | 191.300511 |
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' | 3158 | 3016 | ||||
2 | A' | 3081 | 2942 | ||||
3 | A' | 1556 | 1486 | ||||
4 | A' | 1363 | 1301 | ||||
5 | A' | 1250 | 1194 | ||||
6 | A' | 1013 | 967 | ||||
7 | A' | 954 | 911 | ||||
8 | A' | 877 | 837 | ||||
9 | A' | 846 | 807 | ||||
10 | A' | 688 | 657 | ||||
11 | A' | 406 | 388 | ||||
12 | A" | 3142 | 3000 | ||||
13 | A" | 3072 | 2933 | ||||
14 | A" | 1540 | 1470 | ||||
15 | A" | 1362 | 1300 | ||||
16 | A" | 1239 | 1183 | ||||
17 | A" | 1168 | 1115 | ||||
18 | A" | 1031 | 985 | ||||
19 | A" | 733 | 700 | ||||
20 | A" | 670 | 639 | ||||
21 | A" | 109 | 104 |
A | B | C |
---|---|---|
0.26951 | 0.24735 | 0.14542 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.605 | -1.053 | 0.000 |
O2 | 0.150 | -0.491 | 1.125 |
O3 | 0.150 | -0.491 | -1.125 |
C4 | 0.150 | 0.901 | 0.777 |
C5 | 0.150 | 0.901 | -0.777 |
H6 | 1.059 | 1.325 | 1.221 |
H7 | 1.059 | 1.325 | -1.221 |
H8 | -0.742 | 1.404 | 1.174 |
H9 | -0.742 | 1.404 | -1.174 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4673 | 1.4673 | 2.2348 | 2.2348 | 3.1483 | 3.1483 | 2.7263 | 2.7263 | O2 | 1.4673 | 2.2500 | 1.4348 | 2.3571 | 2.0321 | 3.1020 | 2.0949 | 3.1096 | O3 | 1.4673 | 2.2500 | 2.3571 | 1.4348 | 3.1020 | 2.0321 | 3.1096 | 2.0949 | C4 | 2.2348 | 1.4348 | 2.3571 | 1.5544 | 1.0958 | 2.2351 | 1.0982 | 2.2033 | C5 | 2.2348 | 2.3571 | 1.4348 | 1.5544 | 2.2351 | 1.0958 | 2.2033 | 1.0982 | H6 | 3.1483 | 2.0321 | 3.1020 | 1.0958 | 2.2351 | 2.4414 | 1.8029 | 2.9968 | H7 | 3.1483 | 3.1020 | 2.0321 | 2.2351 | 1.0958 | 2.4414 | 2.9968 | 1.8029 | H8 | 2.7263 | 2.0949 | 3.1096 | 1.0982 | 2.2033 | 1.8029 | 2.9968 | 2.3472 | H9 | 2.7263 | 3.1096 | 2.0949 | 2.2033 | 1.0982 | 2.9968 | 1.8029 | 2.3472 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 100.712 | O1 | O3 | C5 | 100.712 | |
O2 | O1 | O3 | 100.122 | O2 | C4 | C5 | 104.029 | |
O2 | C4 | H6 | 106.058 | O2 | C4 | H8 | 110.894 | |
O3 | C5 | C4 | 104.029 | O3 | C5 | H7 | 106.058 | |
O3 | C5 | H9 | 110.894 | C4 | C5 | H7 | 113.873 | |
C4 | C5 | H9 | 111.161 | C5 | C4 | H6 | 113.873 | |
C5 | C4 | H8 | 111.161 | H6 | C4 | H8 | 110.519 | |
H7 | C5 | H9 | 110.519 |