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 | -300.335856 |
Energy at 298.15K | -300.339033 |
HF Energy | -299.770133 |
Nuclear repulsion energy | 160.119929 |
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' | 3449 | 3315 | 50.10 | |||
2 | A' | 3055 | 2936 | 38.25 | |||
3 | A' | 1802 | 1732 | 84.97 | |||
4 | A' | 1643 | 1579 | 33.06 | |||
5 | A' | 1371 | 1317 | 42.10 | |||
6 | A' | 1343 | 1291 | 304.92 | |||
7 | A' | 1169 | 1124 | 13.92 | |||
8 | A' | 824 | 792 | 49.62 | |||
9 | A' | 675 | 648 | 12.56 | |||
10 | A' | 492 | 473 | 3.03 | |||
11 | A' | 292 | 281 | 34.22 | |||
12 | A" | 1020 | 981 | 6.33 | |||
13 | A" | 669 | 643 | 123.57 | |||
14 | A" | 580 | 557 | 44.63 | |||
15 | A" | 223 | 214 | 17.04 |
A | B | C |
---|---|---|
0.35488 | 0.14877 | 0.10482 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.793 | -0.727 | 0.000 |
C2 | 0.000 | 0.592 | 0.000 |
O3 | -0.193 | -1.819 | 0.000 |
O4 | -0.528 | 1.699 | 0.000 |
O5 | 1.362 | 0.374 | 0.000 |
H6 | -1.884 | -0.607 | 0.000 |
H7 | 1.514 | -0.613 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5394 | 1.2461 | 2.4409 | 2.4198 | 1.0974 | 2.3098 | C2 | 1.5394 | 2.4195 | 1.2265 | 1.3794 | 2.2334 | 1.9354 | O3 | 1.2461 | 2.4195 | 3.5347 | 2.6887 | 2.0802 | 2.0905 | O4 | 2.4409 | 1.2265 | 3.5347 | 2.3086 | 2.6756 | 3.0851 | O5 | 2.4198 | 1.3794 | 2.6887 | 2.3086 | 3.3908 | 0.9985 | H6 | 1.0974 | 2.2334 | 2.0802 | 2.6756 | 3.3908 | 3.3979 | H7 | 2.3098 | 1.9354 | 2.0905 | 3.0851 | 0.9985 | 3.3979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.494 | C1 | C2 | O5 | 111.884 | |
C2 | C1 | O3 | 120.230 | C2 | C1 | H6 | 114.735 | |
C2 | O5 | H7 | 107.879 | O3 | C1 | H6 | 125.035 | |
O4 | C2 | O5 | 124.622 |