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 | -303.822094 |
Energy at 298.15K | -303.827797 |
HF Energy | -302.785149 |
Nuclear repulsion energy | 180.736891 |
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' | 3848 | 3592 | 44.33 | |||
2 | A' | 3846 | 3591 | 118.50 | |||
3 | A' | 3069 | 2866 | 25.79 | |||
4 | A' | 1892 | 1766 | 291.53 | |||
5 | A' | 1527 | 1426 | 7.66 | |||
6 | A' | 1521 | 1421 | 2.96 | |||
7 | A' | 1397 | 1305 | 142.04 | |||
8 | A' | 1332 | 1244 | 26.27 | |||
9 | A' | 1220 | 1139 | 143.77 | |||
10 | A' | 1160 | 1083 | 212.79 | |||
11 | A' | 891 | 831 | 34.23 | |||
12 | A' | 669 | 625 | 21.58 | |||
13 | A' | 483 | 451 | 24.97 | |||
14 | A' | 287 | 268 | 8.42 | |||
15 | A" | 3105 | 2899 | 13.30 | |||
16 | A" | 1283 | 1198 | 0.00 | |||
17 | A" | 1068 | 997 | 1.34 | |||
18 | A" | 658 | 615 | 117.21 | |||
19 | A" | 520 | 486 | 13.91 | |||
20 | A" | 329 | 307 | 77.55 | |||
21 | A" | 91 | 85 | 10.64 |
A | B | C |
---|---|---|
0.36081 | 0.13647 | 0.10087 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.592 | -0.865 | 0.000 |
C2 | 0.000 | 0.522 | 0.000 |
O3 | -0.936 | 1.477 | 0.000 |
O4 | 1.181 | 0.739 | 0.000 |
O5 | 0.411 | -1.839 | 0.000 |
H6 | -1.232 | -0.958 | 0.880 |
H7 | -1.232 | -0.958 | -0.880 |
H8 | 1.246 | -1.363 | 0.000 |
H9 | -0.475 | 2.323 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5078 | 2.3670 | 2.3906 | 1.3980 | 1.0921 | 1.0921 | 1.9048 | 3.1900 | C2 | 1.5078 | 1.3373 | 1.2005 | 2.3960 | 2.1169 | 2.1169 | 2.2595 | 1.8628 | O3 | 2.3670 | 1.3373 | 2.2415 | 3.5788 | 2.6060 | 2.6060 | 3.5815 | 0.9632 | O4 | 2.3906 | 1.2005 | 2.2415 | 2.6902 | 3.0780 | 3.0780 | 2.1029 | 2.2915 | O5 | 1.3980 | 2.3960 | 3.5788 | 2.6902 | 2.0613 | 2.0613 | 0.9616 | 4.2550 | H6 | 1.0921 | 2.1169 | 2.6060 | 3.0780 | 2.0613 | 1.7607 | 2.6609 | 3.4801 | H7 | 1.0921 | 2.1169 | 2.6060 | 3.0780 | 2.0613 | 1.7607 | 2.6609 | 3.4801 | H8 | 1.9048 | 2.2595 | 3.5815 | 2.1029 | 0.9616 | 2.6609 | 2.6609 | 4.0681 | H9 | 3.1900 | 1.8628 | 0.9632 | 2.2915 | 4.2550 | 3.4801 | 3.4801 | 4.0681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.464 | C1 | C2 | O4 | 123.546 | |
C1 | O5 | H8 | 106.181 | C2 | C1 | O5 | 111.034 | |
C2 | C1 | H6 | 107.955 | C2 | C1 | H7 | 107.955 | |
C2 | O3 | H9 | 107.020 | O3 | C2 | O4 | 123.990 | |
O5 | C1 | H6 | 111.154 | O5 | C1 | H7 | 111.154 | |
H6 | C1 | H7 | 107.427 |