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 | -153.355594 |
Energy at 298.15K | -153.359741 |
Nuclear repulsion energy | 70.142716 |
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' | 3864 | 3618 | 31.45 | |||
2 | A' | 3369 | 3155 | 7.42 | |||
3 | A' | 3298 | 3089 | 7.26 | |||
4 | A' | 3254 | 3048 | 4.96 | |||
5 | A' | 1745 | 1634 | 122.62 | |||
6 | A' | 1493 | 1399 | 18.78 | |||
7 | A' | 1386 | 1298 | 1.79 | |||
8 | A' | 1354 | 1268 | 4.25 | |||
9 | A' | 1141 | 1068 | 182.97 | |||
10 | A' | 980 | 918 | 8.99 | |||
11 | A' | 493 | 462 | 13.89 | |||
12 | A" | 1009 | 945 | 33.38 | |||
13 | A" | 801 | 751 | 53.97 | |||
14 | A" | 720 | 675 | 1.00 | |||
15 | A" | 466 | 436 | 127.29 |
A | B | C |
---|---|---|
2.01450 | 0.34990 | 0.29812 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.217 | -0.108 | 0.000 |
C2 | 0.000 | 0.444 | 0.000 |
O3 | -1.198 | -0.214 | 0.000 |
H4 | 1.362 | -1.180 | 0.000 |
H5 | 2.091 | 0.521 | 0.000 |
H6 | -0.155 | 1.514 | 0.000 |
H7 | -1.018 | -1.163 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3368 | 2.4173 | 1.0812 | 1.0770 | 2.1251 | 2.4719 | C2 | 1.3368 | 1.3666 | 2.1198 | 2.0923 | 1.0811 | 1.9031 | O3 | 2.4173 | 1.3666 | 2.7363 | 3.3698 | 2.0181 | 0.9666 | H4 | 1.0812 | 2.1198 | 2.7363 | 1.8507 | 3.0920 | 2.3807 | H5 | 1.0770 | 2.0923 | 3.3698 | 1.8507 | 2.4556 | 3.5364 | H6 | 2.1251 | 1.0811 | 2.0181 | 3.0920 | 2.4556 | 2.8133 | H7 | 2.4719 | 1.9031 | 0.9666 | 2.3807 | 3.5364 | 2.8133 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.796 | C1 | C2 | H6 | 122.674 | |
C2 | C1 | H4 | 122.136 | C2 | C1 | H5 | 119.793 | |
C2 | O3 | H7 | 108.081 | O3 | C2 | H6 | 110.530 | |
H4 | C1 | H5 | 118.071 |