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 | -139.577198 |
Energy at 298.15K | -139.579375 |
HF Energy | -139.159781 |
Nuclear repulsion energy | 54.562601 |
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' | 3899 | 3696 | 149.25 | |||
2 | A' | 3218 | 3051 | 5.93 | |||
3 | A' | 1810 | 1715 | 335.23 | |||
4 | A' | 1363 | 1292 | 1.12 | |||
5 | A' | 1072 | 1016 | 151.87 | |||
6 | A' | 941 | 892 | 16.36 | |||
7 | A' | 634 | 601 | 70.44 | |||
8 | A' | 351 | 333 | 13.52 | |||
9 | A" | 3311 | 3138 | 0.10 | |||
10 | A" | 803 | 761 | 40.37 | |||
11 | A" | 627 | 595 | 82.56 | |||
12 | A" | 322 | 305 | 1.15 |
A | B | C |
---|---|---|
6.71406 | 0.26658 | 0.26243 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.400 | 0.000 |
B2 | 0.041 | -0.002 | 0.000 |
O3 | 0.041 | -1.331 | 0.000 |
H4 | 0.041 | 1.971 | 0.933 |
H5 | 0.041 | 1.971 | -0.933 |
H6 | -0.856 | -1.688 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4021 | 2.7313 | 1.0936 | 1.0936 | 3.2156 | B2 | 1.4021 | 1.3292 | 2.1819 | 2.1819 | 1.9095 | O3 | 2.7313 | 1.3292 | 3.4309 | 3.4309 | 0.9650 | H4 | 1.0936 | 2.1819 | 3.4309 | 1.8663 | 3.8804 | H5 | 1.0936 | 2.1819 | 3.4309 | 1.8663 | 3.8804 | H6 | 3.2156 | 1.9095 | 0.9650 | 3.8804 | 3.8804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.426 | |
B2 | C1 | H5 | 121.426 | B2 | O3 | H6 | 111.690 | |
H4 | C1 | H5 | 117.148 |