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 | -265.311372 |
Energy at 298.15K | -265.312683 |
HF Energy | -264.525160 |
Nuclear repulsion energy | 144.766453 |
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' | 3842 | 3642 | 86.81 | |||
2 | A' | 3511 | 3328 | 47.00 | |||
3 | A' | 2259 | 2142 | 64.68 | |||
4 | A' | 1877 | 1779 | 375.19 | |||
5 | A' | 1404 | 1331 | 81.15 | |||
6 | A' | 1228 | 1164 | 405.06 | |||
7 | A' | 842 | 798 | 34.45 | |||
8 | A' | 697 | 660 | 35.99 | |||
9 | A' | 611 | 579 | 6.54 | |||
10 | A' | 546 | 517 | 21.35 | |||
11 | A' | 188 | 178 | 5.33 | |||
12 | A" | 763 | 724 | 83.37 | |||
13 | A" | 614 | 582 | 0.60 | |||
14 | A" | 544 | 515 | 107.63 | |||
15 | A" | 62 | 58 | 1.75 |
A | B | C |
---|---|---|
0.40638 | 0.13800 | 0.10302 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.496 | 0.000 |
C2 | -0.249 | -0.938 | 0.000 |
C3 | -0.484 | -2.117 | 0.000 |
O4 | 1.318 | 0.765 | 0.000 |
O5 | -0.857 | 1.334 | 0.000 |
H6 | -0.695 | -3.158 | 0.000 |
H7 | 1.406 | 1.727 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4557 | 2.6572 | 1.3447 | 1.1979 | 3.7201 | 1.8684 | C2 | 1.4557 | 1.2017 | 2.3138 | 2.3516 | 2.2647 | 3.1369 | C3 | 2.6572 | 1.2017 | 3.3983 | 3.4702 | 1.0629 | 4.2830 | O4 | 1.3447 | 2.3138 | 3.3983 | 2.2474 | 4.4093 | 0.9661 | O5 | 1.1979 | 2.3516 | 3.4702 | 2.2474 | 4.4949 | 2.2964 | H6 | 3.7201 | 2.2647 | 1.0629 | 4.4093 | 4.4949 | 5.3178 | H7 | 1.8684 | 3.1369 | 4.2830 | 0.9661 | 2.2964 | 5.3178 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.549 | C1 | O4 | H7 | 106.762 | |
C2 | C1 | O4 | 111.365 | C2 | C1 | O5 | 124.510 | |
C2 | C3 | H6 | 179.848 | O4 | C1 | O5 | 124.125 |