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 | -265.994978 |
Energy at 298.15K | -265.998879 |
HF Energy | -265.448892 |
Nuclear repulsion energy | 149.049953 |
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 | 3613 | 3481 | 10.14 | |||
2 | A | 3205 | 3089 | 7.22 | |||
3 | A | 1479 | 1425 | 17.01 | |||
4 | A | 1308 | 1261 | 1.45 | |||
5 | A | 1220 | 1176 | 22.04 | |||
6 | A | 950 | 915 | 41.09 | |||
7 | A | 905 | 873 | 76.11 | |||
8 | A | 511 | 492 | 42.66 | |||
9 | A | 452 | 435 | 142.08 | |||
10 | A | 327 | 315 | 27.68 | |||
11 | A | 108 | 105 | 0.54 | |||
12 | B | 3612 | 3481 | 23.34 | |||
13 | B | 3207 | 3090 | 12.27 | |||
14 | B | 2036 | 1961 | 176.14 | |||
15 | B | 1408 | 1357 | 58.19 | |||
16 | B | 1293 | 1246 | 17.56 | |||
17 | B | 1019 | 981 | 398.11 | |||
18 | B | 867 | 835 | 13.06 | |||
19 | B | 608 | 586 | 45.15 | |||
20 | B | 428 | 413 | 177.58 | |||
21 | B | 138 | 133 | 2.71 |
A | B | C |
---|---|---|
0.70892 | 0.07286 | 0.07086 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.379 |
C2 | 0.000 | 1.329 | 0.380 |
C3 | 0.000 | -1.329 | 0.380 |
O4 | 0.815 | 2.165 | -0.430 |
O5 | -0.815 | -2.165 | -0.430 |
H6 | -0.633 | 1.947 | 1.015 |
H7 | 0.633 | -1.947 | 1.015 |
H8 | 1.414 | 1.630 | -0.993 |
H9 | -1.414 | -1.630 | -0.993 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3291 | 1.3291 | 2.4501 | 2.4501 | 2.1443 | 2.1443 | 2.5572 | 2.5572 | C2 | 1.3291 | 2.6581 | 1.4204 | 3.6778 | 1.0892 | 3.3969 | 1.9940 | 3.5557 | C3 | 1.3291 | 2.6581 | 3.6778 | 1.4204 | 3.3969 | 1.0892 | 3.5557 | 1.9940 | O4 | 2.4501 | 1.4204 | 3.6778 | 4.6259 | 2.0567 | 4.3623 | 0.9811 | 4.4371 | O5 | 2.4501 | 3.6778 | 1.4204 | 4.6259 | 4.3623 | 2.0567 | 4.4371 | 0.9811 | H6 | 2.1443 | 1.0892 | 3.3969 | 2.0567 | 4.3623 | 4.0955 | 2.8851 | 4.1762 | H7 | 2.1443 | 3.3969 | 1.0892 | 4.3623 | 2.0567 | 4.0955 | 4.1762 | 2.8851 | H8 | 2.5572 | 1.9940 | 3.5557 | 0.9811 | 4.4371 | 2.8851 | 4.1762 | 4.3167 | H9 | 2.5572 | 3.5557 | 1.9940 | 4.4371 | 0.9811 | 4.1762 | 2.8851 | 4.3167 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 125.997 | C1 | C2 | H6 | 124.637 | |
C1 | C3 | O5 | 125.997 | C1 | C3 | H7 | 124.637 | |
C2 | C1 | C3 | 179.877 | C2 | O4 | H8 | 110.934 | |
C3 | O5 | H9 | 110.934 | O4 | C2 | H6 | 109.366 | |
O5 | C3 | H7 | 109.366 |