Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -139.629990 |
Energy at 298.15K | -139.632197 |
HF Energy | -139.189111 |
Nuclear repulsion energy | 54.917390 |
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' | 3924 | 3748 | 143.16 | |||
2 | A' | 3189 | 3046 | 5.55 | |||
3 | A' | 1822 | 1740 | 343.02 | |||
4 | A' | 1384 | 1321 | 1.85 | |||
5 | A' | 1082 | 1034 | 159.52 | |||
6 | A' | 948 | 905 | 16.43 | |||
7 | A' | 648 | 619 | 81.59 | |||
8 | A' | 361 | 345 | 15.19 | |||
9 | A" | 3274 | 3127 | 0.07 | |||
10 | A" | 798 | 763 | 46.93 | |||
11 | A" | 632 | 603 | 86.90 | |||
12 | A" | 327 | 312 | 1.52 |
A | B | C |
---|---|---|
6.85123 | 0.26999 | 0.26581 |
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 | -1.322 | 0.000 |
H4 | 0.040 | 1.959 | 0.924 |
H5 | 0.040 | 1.959 | -0.924 |
H6 | -0.847 | -1.687 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3908 | 2.7130 | 1.0849 | 1.0849 | 3.2030 | B2 | 1.3908 | 1.3222 | 2.1662 | 2.1662 | 1.9061 | O3 | 2.7130 | 1.3222 | 3.4091 | 3.4091 | 0.9595 | H4 | 1.0849 | 2.1662 | 3.4091 | 1.8479 | 3.8647 | H5 | 1.0849 | 2.1662 | 3.4091 | 1.8479 | 3.8647 | H6 | 3.2030 | 1.9061 | 0.9595 | 3.8647 | 3.8647 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.606 | |
B2 | C1 | H5 | 121.606 | B2 | O3 | H6 | 112.333 | |
H4 | C1 | H5 | 116.788 |