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 | -139.582847 |
Energy at 298.15K | -139.585041 |
HF Energy | -139.177010 |
Nuclear repulsion energy | 54.874831 |
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' | 3846 | 3654 | 141.22 | |||
2 | A' | 3200 | 3041 | 8.69 | |||
3 | A' | 1814 | 1724 | 332.57 | |||
4 | A' | 1395 | 1326 | 4.68 | |||
5 | A' | 1030 | 979 | 185.96 | |||
6 | A' | 944 | 897 | 7.74 | |||
7 | A' | 624 | 593 | 104.02 | |||
8 | A' | 364 | 346 | 20.01 | |||
9 | A" | 3289 | 3125 | 0.19 | |||
10 | A" | 814 | 773 | 54.39 | |||
11 | A" | 641 | 609 | 104.72 | |||
12 | A" | 331 | 314 | 0.54 |
A | B | C |
---|---|---|
6.91743 | 0.26945 | 0.26525 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.393 | 0.000 |
B2 | 0.040 | 0.001 | 0.000 |
O3 | 0.040 | -1.321 | 0.000 |
H4 | 0.040 | 1.962 | 0.922 |
H5 | 0.040 | 1.962 | -0.922 |
H6 | -0.838 | -1.714 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3918 | 2.7139 | 1.0837 | 1.0837 | 3.2287 | B2 | 1.3918 | 1.3221 | 2.1673 | 2.1673 | 1.9270 | O3 | 2.7139 | 1.3221 | 3.4104 | 3.4104 | 0.9623 | H4 | 1.0837 | 2.1673 | 3.4104 | 1.8440 | 3.8908 | H5 | 1.0837 | 2.1673 | 3.4104 | 1.8440 | 3.8908 | H6 | 3.2287 | 1.9270 | 0.9623 | 3.8908 | 3.8908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.706 | |
B2 | C1 | H5 | 121.706 | B2 | O3 | H6 | 114.109 | |
H4 | C1 | H5 | 116.589 |