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 | -265.174523 |
Energy at 298.15K | -265.176103 |
HF Energy | -264.423915 |
Nuclear repulsion energy | 143.734943 |
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' | 3680 | 3468 | 97.55 | |||
2 | A' | 3519 | 3315 | 54.30 | |||
3 | A' | 2185 | 2059 | 67.65 | |||
4 | A' | 1822 | 1716 | 256.89 | |||
5 | A' | 1400 | 1319 | 102.34 | |||
6 | A' | 1206 | 1137 | 367.98 | |||
7 | A' | 837 | 789 | 26.96 | |||
8 | A' | 634 | 597 | 39.69 | |||
9 | A' | 590 | 556 | 3.55 | |||
10 | A' | 531 | 500 | 28.57 | |||
11 | A' | 189 | 178 | 4.01 | |||
12 | A" | 772 | 727 | 74.25 | |||
13 | A" | 644 | 607 | 60.88 | |||
14 | A" | 597 | 562 | 63.98 | |||
15 | A" | 253 | 238 | 3.81 |
A | B | C |
---|---|---|
0.39819 | 0.13701 | 0.10194 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.491 | 0.000 |
C2 | -0.220 | -0.939 | 0.000 |
C3 | -0.478 | -2.130 | 0.000 |
O4 | 1.322 | 0.782 | 0.000 |
O5 | -0.884 | 1.329 | 0.000 |
H6 | -0.689 | -3.176 | 0.000 |
H7 | 1.375 | 1.762 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4471 | 2.6644 | 1.3534 | 1.2179 | 3.7316 | 1.8724 | C2 | 1.4471 | 1.2185 | 2.3112 | 2.3631 | 2.2858 | 3.1369 | C3 | 2.6644 | 1.2185 | 3.4237 | 3.4827 | 1.0673 | 4.3105 | O4 | 1.3534 | 2.3112 | 3.4237 | 2.2724 | 4.4402 | 0.9807 | O5 | 1.2179 | 2.3631 | 3.4827 | 2.2724 | 4.5092 | 2.3005 | H6 | 3.7316 | 2.2858 | 1.0673 | 4.4402 | 4.5092 | 5.3522 | H7 | 1.8724 | 3.1369 | 4.3105 | 0.9807 | 2.3005 | 5.3522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.553 | C1 | O4 | H7 | 105.565 | |
C2 | C1 | O4 | 111.186 | C2 | C1 | O5 | 124.701 | |
C2 | C3 | H6 | 179.230 | O4 | C1 | O5 | 124.114 |