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 | -264.598488 |
Energy at 298.15K | -264.602566 |
HF Energy | -264.085146 |
Nuclear repulsion energy | 149.805829 |
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 | 3505 | 3346 | 7.41 | |||
2 | A | 3223 | 3077 | 8.03 | |||
3 | A | 1495 | 1427 | 15.56 | |||
4 | A | 1342 | 1281 | 0.95 | |||
5 | A | 1240 | 1183 | 29.47 | |||
6 | A | 998 | 953 | 32.80 | |||
7 | A | 900 | 860 | 82.11 | |||
8 | A | 546 | 522 | 95.09 | |||
9 | A | 510 | 487 | 82.88 | |||
10 | A | 344 | 329 | 14.56 | |||
11 | A | 103 | 98 | 0.00 | |||
12 | B | 3504 | 3345 | 20.34 | |||
13 | B | 3224 | 3079 | 18.97 | |||
14 | B | 2029 | 1937 | 228.61 | |||
15 | B | 1437 | 1372 | 51.64 | |||
16 | B | 1331 | 1271 | 15.65 | |||
17 | B | 1023 | 977 | 411.05 | |||
18 | B | 920 | 878 | 11.49 | |||
19 | B | 626 | 597 | 53.76 | |||
20 | B | 499 | 477 | 153.10 | |||
21 | B | 129 | 124 | 1.57 |
A | B | C |
---|---|---|
0.70844 | 0.07388 | 0.07167 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.408 |
C2 | 0.000 | 1.316 | 0.374 |
C3 | 0.000 | -1.316 | 0.374 |
O4 | 0.799 | 2.157 | -0.435 |
O5 | -0.799 | -2.157 | -0.435 |
H6 | -0.633 | 1.935 | 1.002 |
H7 | 0.633 | -1.935 | 1.002 |
H8 | 1.390 | 1.584 | -0.992 |
H9 | -1.390 | -1.584 | -0.992 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3169 | 1.3169 | 2.4498 | 2.4498 | 2.1205 | 2.1205 | 2.5302 | 2.5302 | C2 | 1.3169 | 2.6330 | 1.4142 | 3.6550 | 1.0845 | 3.3711 | 1.9680 | 3.4945 | C3 | 1.3169 | 2.6330 | 3.6550 | 1.4142 | 3.3711 | 1.0845 | 3.4945 | 1.9680 | O4 | 2.4498 | 1.4142 | 3.6550 | 4.6005 | 2.0404 | 4.3399 | 0.9948 | 4.3699 | O5 | 2.4498 | 3.6550 | 1.4142 | 4.6005 | 4.3399 | 2.0404 | 4.3699 | 0.9948 | H6 | 2.1205 | 1.0845 | 3.3711 | 2.0404 | 4.3399 | 4.0712 | 2.8625 | 4.1145 | H7 | 2.1205 | 3.3711 | 1.0845 | 4.3399 | 2.0404 | 4.0712 | 4.1145 | 2.8625 | H8 | 2.5302 | 1.9680 | 3.4945 | 0.9948 | 4.3699 | 2.8625 | 4.1145 | 4.2147 | H9 | 2.5302 | 3.4945 | 1.9680 | 4.3699 | 0.9948 | 4.1145 | 2.8625 | 4.2147 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 127.499 | C1 | C2 | H6 | 123.722 | |
C1 | C3 | O5 | 127.499 | C1 | C3 | H7 | 123.722 | |
C2 | C1 | C3 | 177.082 | C2 | O4 | H8 | 108.301 | |
C3 | O5 | H9 | 108.301 | O4 | C2 | H6 | 108.775 | |
O5 | C3 | H7 | 108.775 |