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 | -153.117744 |
Energy at 298.15K | -153.121884 |
Nuclear repulsion energy | 69.290622 |
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' | 3764 | 3520 | 17.00 | |||
2 | A' | 3314 | 3099 | 17.81 | |||
3 | A' | 3286 | 3073 | 1.47 | |||
4 | A' | 3211 | 3003 | 5.78 | |||
5 | A' | 1755 | 1641 | 87.73 | |||
6 | A' | 1520 | 1422 | 14.04 | |||
7 | A' | 1404 | 1313 | 0.25 | |||
8 | A' | 1373 | 1284 | 7.02 | |||
9 | A' | 1128 | 1055 | 173.74 | |||
10 | A' | 974 | 911 | 38.48 | |||
11 | A' | 494 | 462 | 15.05 | |||
12 | A" | 1022 | 956 | 36.49 | |||
13 | A" | 907 | 848 | 82.66 | |||
14 | A" | 714 | 667 | 0.22 | |||
15 | A" | 423 | 395 | 193.74 |
A | B | C |
---|---|---|
1.96998 | 0.34070 | 0.29046 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.232 | -0.068 | 0.000 |
C2 | 0.000 | 0.455 | 0.000 |
O3 | -1.205 | -0.257 | 0.000 |
H4 | 1.416 | -1.140 | 0.000 |
H5 | 2.102 | 0.577 | 0.000 |
H6 | -0.205 | 1.519 | 0.000 |
H7 | -1.067 | -1.219 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3385 | 2.4436 | 1.0875 | 1.0834 | 2.1407 | 2.5708 | C2 | 1.3385 | 1.3997 | 2.1333 | 2.1057 | 1.0828 | 1.9854 | O3 | 2.4436 | 1.3997 | 2.7651 | 3.4103 | 2.0381 | 0.9711 | H4 | 1.0875 | 2.1333 | 2.7651 | 1.8490 | 3.1139 | 2.4844 | H5 | 1.0834 | 2.1057 | 3.4103 | 1.8490 | 2.4920 | 3.6427 | H6 | 2.1407 | 1.0828 | 2.0381 | 3.1139 | 2.4920 | 2.8701 | H7 | 2.5708 | 1.9854 | 0.9711 | 2.4844 | 3.6427 | 2.8701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.344 | C1 | C2 | H6 | 123.946 | |
C2 | C1 | H4 | 122.783 | C2 | C1 | H5 | 120.422 | |
C2 | O3 | H7 | 112.492 | O3 | C2 | H6 | 109.710 | |
H4 | C1 | H5 | 116.795 |