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 | -265.187956 |
Energy at 298.15K | -265.189594 |
HF Energy | -264.426290 |
Nuclear repulsion energy | 144.055744 |
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' | 3708 | 3522 | 81.85 | |||
2 | A' | 3494 | 3319 | 39.34 | |||
3 | A' | 2250 | 2137 | 76.17 | |||
4 | A' | 1874 | 1780 | 317.83 | |||
5 | A' | 1422 | 1351 | 93.67 | |||
6 | A' | 1234 | 1172 | 369.12 | |||
7 | A' | 843 | 800 | 32.21 | |||
8 | A' | 638 | 606 | 42.69 | |||
9 | A' | 603 | 572 | 4.08 | |||
10 | A' | 538 | 511 | 28.45 | |||
11 | A' | 195 | 186 | 3.93 | |||
12 | A" | 781 | 742 | 80.81 | |||
13 | A" | 652 | 620 | 0.84 | |||
14 | A" | 624 | 593 | 118.90 | |||
15 | A" | 256 | 243 | 5.14 |
A | B | C |
---|---|---|
0.40158 | 0.13710 | 0.10220 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.495 | 0.000 |
C2 | -0.232 | -0.942 | 0.000 |
C3 | -0.478 | -2.127 | 0.000 |
O4 | 1.319 | 0.778 | 0.000 |
O5 | -0.874 | 1.331 | 0.000 |
H6 | -0.686 | -3.176 | 0.000 |
H7 | 1.386 | 1.754 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4551 | 2.6644 | 1.3494 | 1.2096 | 3.7337 | 1.8726 | C2 | 1.4551 | 1.2100 | 2.3161 | 2.3615 | 2.2793 | 3.1440 | C3 | 2.6644 | 1.2100 | 3.4155 | 3.4801 | 1.0693 | 4.3048 | O4 | 1.3494 | 2.3161 | 3.4155 | 2.2621 | 4.4328 | 0.9783 | O5 | 1.2096 | 2.3615 | 3.4801 | 2.2621 | 4.5103 | 2.2993 | H6 | 3.7337 | 2.2793 | 1.0693 | 4.4328 | 4.5103 | 5.3470 | H7 | 1.8726 | 3.1440 | 4.3048 | 0.9783 | 2.2993 | 5.3470 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.478 | C1 | O4 | H7 | 106.022 | |
C2 | C1 | O4 | 111.300 | C2 | C1 | O5 | 124.543 | |
C2 | C3 | H6 | 179.511 | O4 | C1 | O5 | 124.157 |