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 | -138.645800 |
Energy at 298.15K | -138.648073 |
HF Energy | -138.382873 |
Nuclear repulsion energy | 54.043008 |
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' | 3563 | 3378 | 96.09 | |||
2 | A' | 3198 | 3032 | 5.96 | |||
3 | A' | 1842 | 1746 | 224.05 | |||
4 | A' | 1477 | 1400 | 6.65 | |||
5 | A' | 1023 | 970 | 207.06 | |||
6 | A' | 938 | 890 | 58.01 | |||
7 | A' | 771 | 731 | 116.40 | |||
8 | A' | 343 | 325 | 20.86 | |||
9 | A" | 3275 | 3105 | 0.03 | |||
10 | A" | 886 | 840 | 61.41 | |||
11 | A" | 683 | 647 | 116.80 | |||
12 | A" | 327 | 310 | 0.63 |
A | B | C |
---|---|---|
6.96586 | 0.26123 | 0.25726 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.412 | 0.000 |
B2 | 0.040 | 0.014 | 0.000 |
O3 | 0.040 | -1.339 | 0.000 |
H4 | 0.040 | 1.988 | 0.921 |
H5 | 0.040 | 1.988 | -0.921 |
H6 | -0.833 | -1.807 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3982 | 2.7518 | 1.0857 | 1.0857 | 3.3357 | B2 | 1.3982 | 1.3536 | 2.1777 | 2.1777 | 2.0197 | O3 | 2.7518 | 1.3536 | 3.4522 | 3.4522 | 0.9902 | H4 | 1.0857 | 2.1777 | 3.4522 | 1.8414 | 4.0013 | H5 | 1.0857 | 2.1777 | 3.4522 | 1.8414 | 4.0013 | H6 | 3.3357 | 2.0197 | 0.9902 | 4.0013 | 4.0013 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 122.000 | |
B2 | C1 | H5 | 122.000 | B2 | O3 | H6 | 118.191 | |
H4 | C1 | H5 | 116.000 |