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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -139.631586 |
Energy at 298.15K | -139.634116 |
HF Energy | -139.223277 |
Nuclear repulsion energy | 53.924872 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3086 | 2939 | 0.15 | |||
2 | A1 | 2028 | 1931 | 125.86 | |||
3 | A1 | 1404 | 1337 | 17.90 | |||
4 | A1 | 824 | 784 | 0.10 | |||
5 | E | 3170 | 3019 | 2.33 | |||
5 | E | 3170 | 3019 | 2.33 | |||
6 | E | 1516 | 1444 | 7.32 | |||
6 | E | 1516 | 1444 | 7.32 | |||
7 | E | 955 | 909 | 24.33 | |||
7 | E | 955 | 909 | 24.33 | |||
8 | E | 355 | 338 | 10.98 | |||
8 | E | 355 | 338 | 10.98 |
A | B | C |
---|---|---|
5.29684 | 0.26095 | 0.26095 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.303 |
B2 | 0.000 | 0.000 | 0.242 |
O3 | 0.000 | 0.000 | 1.459 |
H4 | 0.000 | 1.026 | -1.687 |
H5 | 0.889 | -0.513 | -1.687 |
H6 | -0.889 | -0.513 | -1.687 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5450 | 2.7621 | 1.0953 | 1.0953 | 1.0953 | B2 | 1.5450 | 1.2171 | 2.1844 | 2.1844 | 2.1844 | O3 | 2.7621 | 1.2171 | 3.3086 | 3.3086 | 3.3086 | H4 | 1.0953 | 2.1844 | 3.3086 | 1.7770 | 1.7770 | H5 | 1.0953 | 2.1844 | 3.3086 | 1.7770 | 1.7770 | H6 | 1.0953 | 2.1844 | 3.3086 | 1.7770 | 1.7770 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.493 | |
B2 | C1 | H5 | 110.493 | B2 | C1 | H6 | 110.493 | |
H4 | C1 | H5 | 108.431 | H4 | C1 | H6 | 108.431 | |
H5 | C1 | H6 | 108.431 |