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 | -153.429850 |
Energy at 298.15K | -153.433752 |
HF Energy | -152.956414 |
Nuclear repulsion energy | 69.149328 |
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' | 3186 | 3066 | 5.49 | |||
2 | A' | 3044 | 2929 | 1.98 | |||
3 | A' | 2919 | 2808 | 108.22 | |||
4 | A' | 1763 | 1696 | 133.88 | |||
5 | A' | 1450 | 1395 | 20.52 | |||
6 | A' | 1407 | 1354 | 11.76 | |||
7 | A' | 1367 | 1315 | 16.15 | |||
8 | A' | 1126 | 1083 | 20.16 | |||
9 | A' | 901 | 866 | 5.16 | |||
10 | A' | 504 | 485 | 12.99 | |||
11 | A" | 3138 | 3019 | 4.36 | |||
12 | A" | 1462 | 1406 | 9.38 | |||
13 | A" | 1122 | 1079 | 0.00 | |||
14 | A" | 770 | 741 | 1.15 | |||
15 | A" | 148 | 142 | 1.38 |
A | B | C |
---|---|---|
1.86278 | 0.33504 | 0.30001 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.464 | 0.000 |
C2 | -0.946 | -0.706 | 0.000 |
O3 | 1.219 | 0.366 | 0.000 |
H4 | -0.481 | 1.478 | 0.000 |
H5 | -0.391 | -1.655 | 0.000 |
H6 | -1.602 | -0.648 | 0.887 |
H7 | -1.602 | -0.648 | -0.887 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5052 | 1.2233 | 1.1222 | 2.1550 | 2.1426 | 2.1426 | C2 | 1.5052 | 2.4165 | 2.2336 | 1.0996 | 1.1049 | 1.1049 | O3 | 1.2233 | 2.4165 | 2.0317 | 2.5837 | 3.1265 | 3.1265 | H4 | 1.1222 | 2.2336 | 2.0317 | 3.1346 | 2.5622 | 2.5622 | H5 | 2.1550 | 1.0996 | 2.5837 | 3.1346 | 1.8083 | 1.8083 | H6 | 2.1426 | 1.1049 | 3.1265 | 2.5622 | 1.8083 | 1.7747 | H7 | 2.1426 | 1.1049 | 3.1265 | 2.5622 | 1.8083 | 1.7747 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.683 | C1 | C2 | H6 | 109.387 | |
C1 | C2 | H7 | 109.387 | C2 | C1 | O3 | 124.338 | |
C2 | C1 | H4 | 115.680 | O3 | C1 | H4 | 119.982 | |
H5 | C2 | H6 | 110.224 | H5 | C2 | H7 | 110.224 | |
H6 | C2 | H7 | 106.853 |