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 | -265.211230 |
Energy at 298.15K | -265.212897 |
HF Energy | -264.451957 |
Nuclear repulsion energy | 143.590734 |
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' | 3793 | 3593 | 87.05 | |||
2 | A' | 3476 | 3293 | 47.84 | |||
3 | A' | 2214 | 2097 | 69.02 | |||
4 | A' | 1869 | 1771 | 324.83 | |||
5 | A' | 1408 | 1334 | 96.31 | |||
6 | A' | 1231 | 1166 | 354.26 | |||
7 | A' | 834 | 790 | 35.82 | |||
8 | A' | 666 | 631 | 32.52 | |||
9 | A' | 590 | 559 | 6.21 | |||
10 | A' | 535 | 507 | 23.26 | |||
11 | A' | 187 | 177 | 4.19 | |||
12 | A" | 785 | 743 | 65.98 | |||
13 | A" | 707 | 669 | 11.73 | |||
14 | A" | 596 | 565 | 86.16 | |||
15 | A" | 253 | 240 | 7.00 |
A | B | C |
---|---|---|
0.40188 | 0.13527 | 0.10121 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.504 | 0.000 |
C2 | -0.222 | -0.949 | 0.000 |
C3 | -0.469 | -2.146 | 0.000 |
O4 | 1.316 | 0.797 | 0.000 |
O5 | -0.883 | 1.326 | 0.000 |
H6 | -0.676 | -3.204 | 0.000 |
H7 | 1.361 | 1.768 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4696 | 2.6908 | 1.3480 | 1.2066 | 3.7688 | 1.8575 | C2 | 1.4696 | 1.2221 | 2.3265 | 2.3688 | 2.3002 | 3.1445 | C3 | 2.6908 | 1.2221 | 3.4413 | 3.4965 | 1.0781 | 4.3203 | O4 | 1.3480 | 2.3265 | 3.4413 | 2.2618 | 4.4688 | 0.9722 | O5 | 1.2066 | 2.3688 | 3.4965 | 2.2618 | 4.5346 | 2.2875 | H6 | 3.7688 | 2.3002 | 1.0781 | 4.4688 | 4.5346 | 5.3728 | H7 | 1.8575 | 3.1445 | 4.3203 | 0.9722 | 2.2875 | 5.3728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.083 | C1 | O4 | H7 | 105.220 | |
C2 | C1 | O4 | 111.249 | C2 | C1 | O5 | 124.245 | |
C2 | C3 | H6 | 179.451 | O4 | C1 | O5 | 124.506 |