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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -153.169140 |
Energy at 298.15K | -153.171236 |
HF Energy | -153.169140 |
Nuclear repulsion energy | 63.074749 |
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' | 3145 | 3008 | 8.91 | |||
2 | A' | 3044 | 2912 | 7.73 | |||
3 | A' | 1978 | 1892 | 159.94 | |||
4 | A' | 1458 | 1395 | 20.48 | |||
5 | A' | 1355 | 1296 | 18.35 | |||
6 | A' | 1054 | 1008 | 15.67 | |||
7 | A' | 862 | 824 | 5.00 | |||
8 | A' | 474 | 453 | 5.87 | |||
9 | A" | 3151 | 3014 | 2.20 | |||
10 | A" | 1458 | 1395 | 15.21 | |||
11 | A" | 947 | 906 | 0.01 | |||
12 | A" | 16 | 16 | 1.27 |
A | B | C |
---|---|---|
2.79997 | 0.33411 | 0.31597 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.961 | -0.668 | 0.000 |
C2 | 0.000 | 0.500 | 0.000 |
O3 | 1.174 | 0.476 | 0.000 |
H4 | -0.424 | -1.621 | 0.000 |
H5 | -1.601 | -0.589 | 0.881 |
H6 | -1.601 | -0.589 | -0.881 |
C1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5125 | 2.4221 | 1.0944 | 1.0913 | 1.0913 | C2 | 1.5125 | 1.1743 | 2.1632 | 2.1272 | 2.1272 | O3 | 2.4221 | 1.1743 | 2.6362 | 3.0998 | 3.0998 | H4 | 1.0944 | 2.1632 | 2.6362 | 1.7961 | 1.7961 | H5 | 1.0913 | 2.1272 | 3.0998 | 1.7961 | 1.7617 | H6 | 1.0913 | 2.1272 | 3.0998 | 1.7961 | 1.7617 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 128.262 | C2 | C1 | H4 | 111.134 | |
C2 | C1 | H5 | 108.471 | C2 | C1 | H6 | 108.471 | |
H4 | C1 | H5 | 110.512 | H4 | C1 | H6 | 110.512 | |
H5 | C1 | H6 | 107.636 |