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 | -25.778880 |
Energy at 298.15K | -25.781039 |
HF Energy | -25.549351 |
Nuclear repulsion energy | 28.225770 |
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' | 3766 | 3639 | 129.62 | |||
2 | A' | 3164 | 3057 | 1.56 | |||
3 | A' | 1753 | 1694 | 316.30 | |||
4 | A' | 1408 | 1361 | 4.77 | |||
5 | A' | 929 | 898 | 121.43 | |||
6 | A' | 873 | 843 | 191.71 | |||
7 | A' | 685 | 662 | 145.36 | |||
8 | A' | 337 | 325 | 23.38 | |||
9 | A" | 3267 | 3157 | 7.43 | |||
10 | A" | 856 | 827 | 65.86 | |||
11 | A" | 640 | 619 | 164.08 | |||
12 | A" | 327 | 316 | 0.76 |
A | B | C |
---|---|---|
6.99591 | 0.25314 | 0.24887 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.037 | 1.442 | 0.000 |
B2 | 0.037 | 0.005 | 0.000 |
O3 | 0.037 | -1.353 | 0.000 |
H4 | 0.037 | 2.017 | 0.939 |
H5 | 0.037 | 2.017 | -0.939 |
H6 | -0.787 | -1.887 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4366 | 2.7954 | 1.1006 | 1.1006 | 3.4292 | B2 | 1.4366 | 1.3587 | 2.2195 | 2.2195 | 2.0639 | O3 | 2.7954 | 1.3587 | 3.4982 | 3.4982 | 0.9820 | H4 | 1.1006 | 2.2195 | 3.4982 | 1.8776 | 4.0982 | H5 | 1.1006 | 2.2195 | 3.4982 | 1.8776 | 4.0982 | H6 | 3.4292 | 2.0639 | 0.9820 | 4.0982 | 4.0982 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.465 | |
B2 | C1 | H5 | 121.465 | B2 | O3 | H6 | 122.889 | |
H4 | C1 | H5 | 117.069 |