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 | -265.546173 |
Energy at 298.15K | -265.540504 |
HF Energy | -264.426362 |
Nuclear repulsion energy | 146.252749 |
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' | 4057 | 4057 | 128.69 | |||
2 | A' | 3649 | 3649 | 42.57 | |||
3 | A' | 2426 | 2426 | 103.95 | |||
4 | A' | 2026 | 2026 | 534.70 | |||
5 | A' | 1499 | 1499 | 133.41 | |||
6 | A' | 1340 | 1340 | 439.03 | |||
7 | A' | 892 | 892 | 48.09 | |||
8 | A' | 802 | 802 | 43.84 | |||
9 | A' | 663 | 663 | 7.78 | |||
10 | A' | 580 | 580 | 31.97 | |||
11 | A' | 221 | 221 | 5.04 | |||
12 | A" | 874 | 874 | 104.08 | |||
13 | A" | 859 | 859 | 24.28 | |||
14 | A" | 662 | 662 | 121.24 | |||
15 | A" | 286 | 286 | 8.48 |
A | B | C |
---|---|---|
0.40066 | 0.13621 | 0.10165 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.488 | 0.000 |
C2 | -0.250 | -0.941 | 0.000 |
C3 | -0.471 | -2.102 | 0.000 |
O4 | 1.290 | 0.778 | 0.000 |
O5 | -0.839 | 1.316 | 0.000 |
H6 | -0.659 | -3.145 | 0.000 |
H7 | 1.380 | 1.723 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4505 | 2.6320 | 1.3227 | 1.1794 | 3.6918 | 1.8521 | C2 | 1.4505 | 1.1816 | 2.3087 | 2.3329 | 2.2414 | 3.1235 | C3 | 2.6320 | 1.1816 | 3.3762 | 3.4379 | 1.0597 | 4.2495 | O4 | 1.3227 | 2.3087 | 3.3762 | 2.1966 | 4.3809 | 0.9494 | O5 | 1.1794 | 2.3329 | 3.4379 | 2.1966 | 4.4646 | 2.2559 | H6 | 3.6918 | 2.2414 | 1.0597 | 4.3809 | 4.4646 | 5.2780 | H7 | 1.8521 | 3.1235 | 4.2495 | 0.9494 | 2.2559 | 5.2780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.165 | C1 | O4 | H7 | 108.083 | |
C2 | C1 | O4 | 112.632 | C2 | C1 | O5 | 124.693 | |
C2 | C3 | H6 | 179.463 | O4 | C1 | O5 | 122.675 |