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 | -139.600406 |
Energy at 298.15K | -139.602633 |
HF Energy | -139.177111 |
Nuclear repulsion energy | 54.906954 |
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' | 3876 | 3702 | 113.51 | |||
2 | A' | 3170 | 3027 | 4.67 | |||
3 | A' | 1823 | 1741 | 345.75 | |||
4 | A' | 1403 | 1340 | 2.86 | |||
5 | A' | 1058 | 1011 | 189.93 | |||
6 | A' | 948 | 905 | 10.94 | |||
7 | A' | 654 | 624 | 96.09 | |||
8 | A' | 360 | 344 | 17.47 | |||
9 | A" | 3252 | 3106 | 0.13 | |||
10 | A" | 826 | 789 | 54.06 | |||
11 | A" | 648 | 619 | 104.81 | |||
12 | A" | 338 | 322 | 1.15 |
A | B | C |
---|---|---|
6.92438 | 0.26980 | 0.26557 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.391 | 0.000 |
B2 | 0.040 | 0.000 | 0.000 |
O3 | 0.040 | -1.320 | 0.000 |
H4 | 0.040 | 1.964 | 0.923 |
H5 | 0.040 | 1.964 | -0.923 |
H6 | -0.836 | -1.714 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3911 | 2.7114 | 1.0861 | 1.0861 | 3.2260 | B2 | 1.3911 | 1.3204 | 2.1700 | 2.1700 | 1.9245 | O3 | 2.7114 | 1.3204 | 3.4116 | 3.4116 | 0.9598 | H4 | 1.0861 | 2.1700 | 3.4116 | 1.8453 | 3.8917 | H5 | 1.0861 | 2.1700 | 3.4116 | 1.8453 | 3.8917 | H6 | 3.2260 | 1.9245 | 0.9598 | 3.8917 | 3.8917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.844 | |
B2 | C1 | H5 | 121.844 | B2 | O3 | H6 | 114.200 | |
H4 | C1 | H5 | 116.311 |