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 | -138.663427 |
Energy at 298.15K | -138.665668 |
HF Energy | -138.382299 |
Nuclear repulsion energy | 53.880026 |
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' | 3522 | 3385 | 56.82 | |||
2 | A' | 3139 | 3017 | 2.21 | |||
3 | A' | 1821 | 1750 | 198.46 | |||
4 | A' | 1462 | 1405 | 5.85 | |||
5 | A' | 1042 | 1001 | 213.11 | |||
6 | A' | 925 | 889 | 44.53 | |||
7 | A' | 770 | 740 | 100.92 | |||
8 | A' | 315 | 303 | 17.60 | |||
9 | A" | 3211 | 3086 | 1.03 | |||
10 | A" | 884 | 850 | 56.13 | |||
11 | A" | 694 | 667 | 113.88 | |||
12 | A" | 324 | 312 | 1.10 |
A | B | C |
---|---|---|
6.90831 | 0.25964 | 0.25572 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.416 | 0.000 |
B2 | 0.040 | 0.014 | 0.000 |
O3 | 0.040 | -1.344 | 0.000 |
H4 | 0.040 | 1.995 | 0.923 |
H5 | 0.040 | 1.995 | -0.923 |
H6 | -0.839 | -1.804 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4025 | 2.7605 | 1.0898 | 1.0898 | 3.3377 | B2 | 1.4025 | 1.3580 | 2.1860 | 2.1860 | 2.0188 | O3 | 2.7605 | 1.3580 | 3.4647 | 3.4647 | 0.9918 | H4 | 1.0898 | 2.1860 | 3.4647 | 1.8466 | 4.0070 | H5 | 1.0898 | 2.1860 | 3.4647 | 1.8466 | 4.0070 | H6 | 3.3377 | 2.0188 | 0.9918 | 4.0070 | 4.0070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 122.091 | |
B2 | C1 | H5 | 122.091 | B2 | O3 | H6 | 117.592 | |
H4 | C1 | H5 | 115.819 |