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 | -303.460937 |
Energy at 298.15K | |
HF Energy | -302.732703 |
Nuclear repulsion energy | 181.458764 |
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' | 3991 | 3708 | 61.94 | |||
2 | A' | 3981 | 3699 | 77.45 | |||
3 | A' | 3161 | 2937 | 26.57 | |||
4 | A' | 1959 | 1820 | 352.79 | |||
5 | A' | 1585 | 1473 | 10.14 | |||
6 | A' | 1577 | 1465 | 3.90 | |||
7 | A' | 1440 | 1338 | 134.48 | |||
8 | A' | 1374 | 1277 | 62.68 | |||
9 | A' | 1283 | 1192 | 176.54 | |||
10 | A' | 1213 | 1127 | 220.82 | |||
11 | A' | 919 | 854 | 40.87 | |||
12 | A' | 692 | 643 | 27.07 | |||
13 | A' | 500 | 465 | 28.11 | |||
14 | A' | 299 | 278 | 7.80 | |||
15 | A" | 3197 | 2971 | 22.03 | |||
16 | A" | 1324 | 1230 | 0.02 | |||
17 | A" | 1108 | 1030 | 2.56 | |||
18 | A" | 701 | 651 | 173.83 | |||
19 | A" | 536 | 498 | 11.77 | |||
20 | A" | 249 | 232 | 86.31 | |||
21 | A" | 68i | 64i | 45.43 |
A | B | C |
---|---|---|
0.36435 | 0.13715 | 0.10151 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.585 | -0.865 | 0.000 |
C2 | 0.000 | 0.523 | 0.000 |
O3 | -0.934 | 1.466 | 0.000 |
O4 | 1.171 | 0.748 | 0.000 |
O5 | 0.413 | -1.832 | 0.000 |
H6 | -1.221 | -0.964 | 0.878 |
H7 | -1.221 | -0.964 | -0.878 |
H8 | 1.257 | -1.393 | 0.000 |
H9 | -0.506 | 2.318 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5058 | 2.3564 | 2.3845 | 1.3898 | 1.0893 | 1.0893 | 1.9163 | 3.1836 | C2 | 1.5058 | 1.3274 | 1.1930 | 2.3912 | 2.1150 | 2.1150 | 2.2918 | 1.8649 | O3 | 2.3564 | 1.3274 | 2.2248 | 3.5626 | 2.5991 | 2.5991 | 3.6023 | 0.9542 | O4 | 2.3845 | 1.1930 | 2.2248 | 2.6898 | 3.0705 | 3.0705 | 2.1432 | 2.2971 | O5 | 1.3898 | 2.3912 | 3.5626 | 2.6898 | 2.0486 | 2.0486 | 0.9517 | 4.2507 | H6 | 1.0893 | 2.1150 | 2.5991 | 3.0705 | 2.0486 | 1.7568 | 2.6645 | 3.4717 | H7 | 1.0893 | 2.1150 | 2.5991 | 3.0705 | 2.0486 | 1.7568 | 2.6645 | 3.4717 | H8 | 1.9163 | 2.2918 | 3.6023 | 2.1432 | 0.9517 | 2.6645 | 2.6645 | 4.1086 | H9 | 3.1836 | 1.8649 | 0.9542 | 2.2971 | 4.2507 | 3.4717 | 3.4717 | 4.1086 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.402 | C1 | C2 | O4 | 123.738 | |
C1 | O5 | H8 | 108.397 | C2 | C1 | O5 | 111.277 | |
C2 | C1 | H6 | 108.098 | C2 | C1 | H7 | 108.098 | |
C2 | O3 | H9 | 108.541 | O3 | C2 | O4 | 123.860 | |
O5 | C1 | H6 | 110.870 | O5 | C1 | H7 | 110.870 | |
H6 | C1 | H7 | 107.483 |