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 | -264.705878 |
Energy at 298.15K | -264.710000 |
HF Energy | -264.134706 |
Nuclear repulsion energy | 156.882887 |
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' | 3145 | 3050 | ||||
2 | A' | 3045 | 2953 | ||||
3 | A' | 2931 | 2843 | ||||
4 | A' | 1627 | 1577 | ||||
5 | A' | 1573 | 1526 | ||||
6 | A' | 1530 | 1484 | ||||
7 | A' | 1453 | 1409 | ||||
8 | A' | 1350 | 1309 | ||||
9 | A' | 1197 | 1161 | ||||
10 | A' | 1000 | 970 | ||||
11 | A' | 742 | 720 | ||||
12 | A' | 555 | 538 | ||||
13 | A' | 454 | 440 | ||||
14 | A' | 245 | 238 | ||||
15 | A" | 3107 | 3013 | ||||
16 | A" | 1552 | 1505 | ||||
17 | A" | 1105 | 1072 | ||||
18 | A" | 948 | 920 | ||||
19 | A" | 494 | 479 | ||||
20 | A" | 191 | 185 | ||||
21 | A" | 83 | 81 |
A | B | C |
---|---|---|
0.29585 | 0.14293 | 0.09815 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.866 | -0.705 | 0.000 |
C2 | 0.000 | 0.572 | 0.000 |
C3 | 1.503 | 0.311 | 0.000 |
O4 | -0.372 | -1.857 | 0.000 |
O5 | -0.561 | 1.695 | 0.000 |
H6 | -1.953 | -0.487 | 0.000 |
H7 | 2.044 | 1.264 | 0.000 |
H8 | 1.776 | -0.278 | 0.887 |
H9 | 1.776 | -0.278 | -0.887 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5434 | 2.5779 | 1.2533 | 2.4200 | 1.1081 | 3.5137 | 2.8199 | 2.8199 | C2 | 1.5434 | 1.5251 | 2.4569 | 1.2557 | 2.2217 | 2.1575 | 2.1597 | 2.1597 | C3 | 2.5779 | 1.5251 | 2.8657 | 2.4849 | 3.5466 | 1.0957 | 1.0994 | 1.0994 | O4 | 1.2533 | 2.4569 | 2.8657 | 3.5571 | 2.0918 | 3.9461 | 2.8089 | 2.8089 | O5 | 2.4200 | 1.2557 | 2.4849 | 3.5571 | 2.5888 | 2.6400 | 3.1851 | 3.1851 | H6 | 1.1081 | 2.2217 | 3.5466 | 2.0918 | 2.5888 | 4.3634 | 3.8388 | 3.8388 | H7 | 3.5137 | 2.1575 | 1.0957 | 3.9461 | 2.6400 | 4.3634 | 1.7992 | 1.7992 | H8 | 2.8199 | 2.1597 | 1.0994 | 2.8089 | 3.1851 | 3.8388 | 1.7992 | 1.7732 | H9 | 2.8199 | 2.1597 | 1.0994 | 2.8089 | 3.1851 | 3.8388 | 1.7992 | 1.7732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 114.305 | C1 | C2 | O5 | 119.313 | |
C2 | C1 | O4 | 122.592 | C2 | C1 | H6 | 112.810 | |
C2 | C3 | H7 | 109.734 | C2 | C3 | H8 | 109.688 | |
C2 | C3 | H9 | 109.688 | C3 | C2 | O5 | 126.382 | |
O4 | C1 | H6 | 124.598 | H7 | C3 | H8 | 110.098 | |
H7 | C3 | H9 | 110.098 | H8 | C3 | H9 | 107.504 |