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 | -153.478942 |
Energy at 298.15K | -153.483073 |
Nuclear repulsion energy | 70.277442 |
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' | 3874 | 3674 | 39.06 | |||
2 | A' | 3314 | 3144 | 6.70 | |||
3 | A' | 3249 | 3082 | 6.76 | |||
4 | A' | 3201 | 3036 | 5.07 | |||
5 | A' | 1712 | 1624 | 145.28 | |||
6 | A' | 1458 | 1383 | 15.17 | |||
7 | A' | 1382 | 1311 | 3.68 | |||
8 | A' | 1333 | 1265 | 6.77 | |||
9 | A' | 1142 | 1083 | 180.67 | |||
10 | A' | 966 | 917 | 8.06 | |||
11 | A' | 489 | 464 | 13.81 | |||
12 | A" | 999 | 948 | 42.91 | |||
13 | A" | 778 | 738 | 60.00 | |||
14 | A" | 715 | 679 | 0.26 | |||
15 | A" | 455 | 432 | 106.37 |
A | B | C |
---|---|---|
2.01940 | 0.35151 | 0.29939 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.214 | -0.120 | 0.000 |
C2 | 0.000 | 0.442 | 0.000 |
O3 | -1.197 | -0.202 | 0.000 |
H4 | 1.349 | -1.197 | 0.000 |
H5 | 2.094 | 0.508 | 0.000 |
H6 | -0.142 | 1.517 | 0.000 |
H7 | -1.014 | -1.146 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3381 | 2.4125 | 1.0853 | 1.0808 | 2.1260 | 2.4531 | C2 | 1.3381 | 1.3586 | 2.1224 | 2.0951 | 1.0845 | 1.8839 | O3 | 2.4125 | 1.3586 | 2.7332 | 3.3664 | 2.0163 | 0.9620 | H4 | 1.0853 | 2.1224 | 2.7332 | 1.8607 | 3.0964 | 2.3632 | H5 | 1.0808 | 2.0951 | 3.3664 | 1.8607 | 2.4532 | 3.5206 | H6 | 2.1260 | 1.0845 | 2.0163 | 3.0964 | 2.4532 | 2.8020 | H7 | 2.4531 | 1.8839 | 0.9620 | 2.3632 | 3.5206 | 2.8020 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.911 | C1 | C2 | H6 | 122.354 | |
C2 | C1 | H4 | 121.939 | C2 | C1 | H5 | 119.647 | |
C2 | O3 | H7 | 107.307 | O3 | C2 | H6 | 110.735 | |
H4 | C1 | H5 | 118.414 |