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 | -139.751835 |
Energy at 298.15K | -139.753965 |
HF Energy | -139.207963 |
Nuclear repulsion energy | 54.692048 |
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' | 3825 | 3698 | ||||
2 | A' | 3156 | 3051 | ||||
3 | A' | 1772 | 1713 | ||||
4 | A' | 1360 | 1315 | ||||
5 | A' | 1006 | 973 | ||||
6 | A' | 927 | 896 | ||||
7 | A' | 630 | 609 | ||||
8 | A' | 341 | 330 | ||||
9 | A" | 3238 | 3131 | ||||
10 | A" | 787 | 760 | ||||
11 | A" | 599 | 579 | ||||
12 | A" | 319 | 308 |
A | B | C |
---|---|---|
6.90475 | 0.26738 | 0.26324 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.398 | 0.000 |
B2 | 0.040 | 0.003 | 0.000 |
O3 | 0.040 | -1.327 | 0.000 |
H4 | 0.040 | 1.966 | 0.923 |
H5 | 0.040 | 1.966 | -0.923 |
H6 | -0.839 | -1.721 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3957 | 2.7253 | 1.0832 | 1.0832 | 3.2406 | B2 | 1.3957 | 1.3296 | 2.1691 | 2.1691 | 1.9348 | O3 | 2.7253 | 1.3296 | 3.4195 | 3.4195 | 0.9636 | H4 | 1.0832 | 2.1691 | 3.4195 | 1.8455 | 3.9006 | H5 | 1.0832 | 2.1691 | 3.4195 | 1.8455 | 3.9006 | H6 | 3.2406 | 1.9348 | 0.9636 | 3.9006 | 3.9006 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.589 | |
B2 | C1 | H5 | 121.589 | B2 | O3 | H6 | 114.118 | |
H4 | C1 | H5 | 116.823 |