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 | -265.554337 |
Energy at 298.15K | -265.555997 |
HF Energy | -264.534802 |
Nuclear repulsion energy | 144.851645 |
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' | 3761 | 3578 | 108.57 | |||
2 | A' | 3486 | 3316 | 58.14 | |||
3 | A' | 2167 | 2061 | 62.21 | |||
4 | A' | 1788 | 1701 | 307.51 | |||
5 | A' | 1368 | 1301 | 110.01 | |||
6 | A' | 1181 | 1123 | 358.82 | |||
7 | A' | 834 | 794 | 24.03 | |||
8 | A' | 678 | 645 | 31.93 | |||
9 | A' | 590 | 562 | 5.94 | |||
10 | A' | 530 | 504 | 23.88 | |||
11 | A' | 180 | 171 | 5.23 | |||
12 | A" | 786 | 748 | 48.01 | |||
13 | A" | 690 | 656 | 24.14 | |||
14 | A" | 613 | 584 | 84.03 | |||
15 | A" | 252 | 240 | 6.90 |
A | B | C |
---|---|---|
0.40466 | 0.13898 | 0.10345 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.488 | 0.000 |
C2 | -0.221 | -0.933 | 0.000 |
C3 | -0.475 | -2.115 | 0.000 |
O4 | 1.312 | 0.780 | 0.000 |
O5 | -0.877 | 1.316 | 0.000 |
H6 | -0.685 | -3.152 | 0.000 |
H7 | 1.370 | 1.746 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4376 | 2.6460 | 1.3443 | 1.2061 | 3.7039 | 1.8600 | C2 | 1.4376 | 1.2095 | 2.2981 | 2.3427 | 2.2675 | 3.1154 | C3 | 2.6460 | 1.2095 | 3.4018 | 3.4550 | 1.0581 | 4.2793 | O4 | 1.3443 | 2.2981 | 3.4018 | 2.2538 | 4.4099 | 0.9685 | O5 | 1.2061 | 2.3427 | 3.4550 | 2.2538 | 4.4725 | 2.2870 | H6 | 3.7039 | 2.2675 | 1.0581 | 4.4099 | 4.4725 | 5.3119 | H7 | 1.8600 | 3.1154 | 4.2793 | 0.9685 | 2.2870 | 5.3119 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.703 | C1 | O4 | H7 | 105.922 | |
C2 | C1 | O4 | 111.355 | C2 | C1 | O5 | 124.557 | |
C2 | C3 | H6 | 179.356 | O4 | C1 | O5 | 124.089 |