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 | -152.881158 |
Energy at 298.15K | -152.883826 |
HF Energy | -152.342560 |
Nuclear repulsion energy | 63.598064 |
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' | 3331 | 3331 | ||||
2 | A' | 3205 | 3205 | ||||
3 | A' | 3012 | 3012 | ||||
4 | A' | 1592 | 1592 | ||||
5 | A' | 1490 | 1490 | ||||
6 | A' | 1417 | 1417 | ||||
7 | A' | 1159 | 1159 | ||||
8 | A' | 969 | 969 | ||||
9 | A' | 501 | 501 | ||||
10 | A" | 990 | 990 | ||||
11 | A" | 775 | 775 | ||||
12 | A" | 441 | 441 |
A | B | C |
---|---|---|
2.24353 | 0.38160 | 0.32613 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.431 | 0.000 |
H2 | 0.298 | 1.490 | 0.000 |
C3 | 1.056 | -0.534 | 0.000 |
O4 | -1.191 | 0.117 | 0.000 |
H5 | 2.091 | -0.228 | 0.000 |
H6 | 0.805 | -1.583 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1001 | 1.4307 | 1.2319 | 2.1920 | 2.1683 | H2 | 1.1001 | 2.1616 | 2.0250 | 2.4833 | 3.1142 | C3 | 1.4307 | 2.1616 | 2.3402 | 1.0785 | 1.0784 | O4 | 1.2319 | 2.0250 | 2.3402 | 3.3001 | 2.6219 | H5 | 2.1920 | 2.4833 | 1.0785 | 3.3001 | 1.8677 | H6 | 2.1683 | 3.1142 | 1.0784 | 2.6219 | 1.8677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.113 | C1 | C3 | H6 | 118.908 | |
H2 | C1 | C3 | 116.714 | H2 | C1 | O4 | 120.432 | |
C3 | C1 | O4 | 122.854 | H5 | C3 | H6 | 119.978 |