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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -50.487223 |
Energy at 298.15K | -50.491191 |
HF Energy | -49.981747 |
Nuclear repulsion energy | 79.896058 |
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 | 3602 | 3516 | 16.56 | |||
2 | A | 3187 | 3111 | 7.56 | |||
3 | A | 1437 | 1403 | 15.06 | |||
4 | A | 1261 | 1231 | 0.24 | |||
5 | A | 1185 | 1156 | 29.37 | |||
6 | A | 937 | 915 | 65.06 | |||
7 | A | 882 | 861 | 68.66 | |||
8 | A | 481 | 469 | 89.89 | |||
9 | A | 457 | 446 | 78.94 | |||
10 | A | 326 | 318 | 20.40 | |||
11 | A | 133 | 130 | 0.28 | |||
12 | B | 3601 | 3515 | 43.02 | |||
13 | B | 3189 | 3113 | 11.56 | |||
14 | B | 1950 | 1903 | 284.16 | |||
15 | B | 1386 | 1353 | 56.01 | |||
16 | B | 1245 | 1216 | 8.02 | |||
17 | B | 989 | 965 | 514.27 | |||
18 | B | 839 | 819 | 22.66 | |||
19 | B | 585 | 571 | 50.96 | |||
20 | B | 441 | 431 | 153.37 | |||
21 | B | 166 | 162 | 1.63 |
A | B | C |
---|---|---|
0.72803 | 0.07078 | 0.06908 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.333 |
C2 | 0.000 | 1.341 | 0.382 |
C3 | 0.000 | -1.341 | 0.382 |
O4 | 0.822 | 2.203 | -0.417 |
O5 | -0.822 | -2.203 | -0.417 |
H6 | -0.636 | 1.943 | 1.030 |
H7 | 0.636 | -1.943 | 1.030 |
H8 | 1.422 | 1.672 | -0.992 |
H9 | -1.422 | -1.672 | -0.992 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3417 | 1.3417 | 2.4680 | 2.4680 | 2.1603 | 2.1603 | 2.5635 | 2.5635 | C2 | 1.3417 | 2.6815 | 1.4346 | 3.7245 | 1.0896 | 3.4072 | 2.0050 | 3.6036 | C3 | 1.3417 | 2.6815 | 3.7245 | 1.4346 | 3.4072 | 1.0896 | 3.6036 | 2.0050 | O4 | 2.4680 | 1.4346 | 3.7245 | 4.7028 | 2.0708 | 4.3951 | 0.9861 | 4.5145 | O5 | 2.4680 | 3.7245 | 1.4346 | 4.7028 | 4.3951 | 2.0708 | 4.5145 | 0.9861 | H6 | 2.1603 | 1.0896 | 3.4072 | 2.0708 | 4.3951 | 4.0896 | 2.8979 | 4.2157 | H7 | 2.1603 | 3.4072 | 1.0896 | 4.3951 | 2.0708 | 4.0896 | 4.2157 | 2.8979 | H8 | 2.5635 | 2.0050 | 3.6036 | 0.9861 | 4.5145 | 2.8979 | 4.2157 | 4.3894 | H9 | 2.5635 | 3.6036 | 2.0050 | 4.5145 | 0.9861 | 4.2157 | 2.8979 | 4.3894 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 125.449 | C1 | C2 | H6 | 125.062 | |
C1 | C3 | O5 | 125.449 | C1 | C3 | H7 | 125.062 | |
C2 | C1 | C3 | 175.771 | C2 | O4 | H8 | 110.472 | |
C3 | O5 | H9 | 110.472 | O4 | C2 | H6 | 109.485 | |
O5 | C3 | H7 | 109.485 |