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 | -303.487598 |
Energy at 298.15K | |
HF Energy | -302.651525 |
Nuclear repulsion energy | 178.874669 |
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' | 3684 | 3534 | ||||
2 | A' | 3669 | 3520 | ||||
3 | A' | 3036 | 2913 | ||||
4 | A' | 1840 | 1765 | ||||
5 | A' | 1548 | 1485 | ||||
6 | A' | 1517 | 1455 | ||||
7 | A' | 1395 | 1338 | ||||
8 | A' | 1327 | 1273 | ||||
9 | A' | 1206 | 1156 | ||||
10 | A' | 1131 | 1085 | ||||
11 | A' | 876 | 840 | ||||
12 | A' | 649 | 622 | ||||
13 | A' | 474 | 455 | ||||
14 | A' | 290 | 278 | ||||
15 | A" | 3070 | 2945 | ||||
16 | A" | 1258 | 1206 | ||||
17 | A" | 1064 | 1021 | ||||
18 | A" | 670 | 643 | ||||
19 | A" | 507 | 487 | ||||
20 | A" | 277 | 266 | ||||
21 | A" | 41i | 39i |
A | B | C |
---|---|---|
0.35150 | 0.13445 | 0.09907 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.605 | -0.868 | 0.000 |
C2 | 0.000 | 0.523 | 0.000 |
O3 | -0.941 | 1.494 | 0.000 |
O4 | 1.201 | 0.738 | 0.000 |
O5 | 0.406 | -1.854 | 0.000 |
H6 | -1.250 | -0.965 | 0.888 |
H7 | -1.250 | -0.965 | -0.888 |
H8 | 1.256 | -1.370 | 0.000 |
H9 | -0.458 | 2.347 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5167 | 2.3855 | 2.4167 | 1.4120 | 1.1018 | 1.1018 | 1.9269 | 3.2183 | C2 | 1.5167 | 1.3519 | 1.2201 | 2.4111 | 2.1363 | 2.1363 | 2.2715 | 1.8806 | O3 | 2.3855 | 1.3519 | 2.2712 | 3.6083 | 2.6319 | 2.6319 | 3.6090 | 0.9804 | O4 | 2.4167 | 1.2201 | 2.2712 | 2.7111 | 3.1137 | 3.1137 | 2.1089 | 2.3108 | O5 | 1.4120 | 2.4111 | 3.6083 | 2.7111 | 2.0789 | 2.0789 | 0.9775 | 4.2886 | H6 | 1.1018 | 2.1363 | 2.6319 | 3.1137 | 2.0789 | 1.7757 | 2.6890 | 3.5188 | H7 | 1.1018 | 2.1363 | 2.6319 | 3.1137 | 2.0789 | 1.7757 | 2.6890 | 3.5188 | H8 | 1.9269 | 2.2715 | 3.6090 | 2.1089 | 0.9775 | 2.6890 | 2.6890 | 4.0929 | H9 | 3.2183 | 1.8806 | 0.9804 | 2.3108 | 4.2886 | 3.5188 | 3.5188 | 4.0929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.396 | C1 | C2 | O4 | 123.661 | |
C1 | O5 | H8 | 106.061 | C2 | C1 | O5 | 110.778 | |
C2 | C1 | H6 | 108.293 | C2 | C1 | H7 | 108.293 | |
C2 | O3 | H9 | 106.382 | O3 | C2 | O4 | 123.943 | |
O5 | C1 | H6 | 110.988 | O5 | C1 | H7 | 110.988 | |
H6 | C1 | H7 | 107.375 |