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 | -150.453584 |
Energy at 298.15K | -150.456199 |
HF Energy | -150.345953 |
Nuclear repulsion energy | 61.780459 |
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' | 3645 | 3240 | 0.16 | |||
2 | A' | 3472 | 3086 | 10.24 | |||
3 | A' | 3416 | 3037 | 7.60 | |||
4 | A' | 1639 | 1457 | 1.24 | |||
5 | A' | 1531 | 1361 | 1.62 | |||
6 | A' | 1325 | 1178 | 12.65 | |||
7 | A' | 1084 | 964 | 1.28 | |||
8 | A' | 1016 | 903 | 3.93 | |||
9 | A' | 497 | 442 | 3.79 | |||
10 | A" | 1006 | 894 | 2.64 | |||
11 | A" | 827 | 735 | 13.68 | |||
12 | A" | 615 | 547 | 0.07 |
A | B | C |
---|---|---|
2.15143 | 0.36227 | 0.31006 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.433 | 0.000 |
H2 | 0.184 | 1.530 | 0.000 |
C3 | 1.116 | -0.414 | 0.000 |
O4 | -1.252 | -0.016 | 0.000 |
H5 | 2.137 | -0.012 | 0.000 |
H6 | 0.997 | -1.505 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1125 | 1.4012 | 1.3301 | 2.1829 | 2.1796 | H2 | 1.1125 | 2.1563 | 2.1100 | 2.4887 | 3.1426 | C3 | 1.4012 | 2.1563 | 2.4016 | 1.0971 | 1.0978 | O4 | 1.3301 | 2.1100 | 2.4016 | 3.3891 | 2.6975 | H5 | 2.1829 | 2.4887 | 1.0971 | 3.3891 | 1.8787 | H6 | 2.1796 | 3.1426 | 1.0978 | 2.6975 | 1.8787 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.317 | C1 | C3 | H6 | 120.950 | |
H2 | C1 | C3 | 117.682 | H2 | C1 | O4 | 119.230 | |
C3 | C1 | O4 | 123.088 | H5 | C3 | H6 | 117.734 |