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 | -115.455923 |
Energy at 298.15K | -115.460048 |
HF Energy | -115.060310 |
Nuclear repulsion energy | 39.868954 |
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' | 3820 | 3676 | ||||
2 | A' | 3127 | 3010 | ||||
3 | A' | 3005 | 2892 | ||||
4 | A' | 1491 | 1435 | ||||
5 | A' | 1457 | 1402 | ||||
6 | A' | 1372 | 1321 | ||||
7 | A' | 1067 | 1027 | ||||
8 | A' | 1037 | 998 | ||||
9 | A" | 3070 | 2955 | ||||
10 | A" | 1480 | 1425 | ||||
11 | A" | 1159 | 1116 | ||||
12 | A" | 310 | 298 |
A | B | C |
---|---|---|
4.17655 | 0.80902 | 0.78091 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.672 | 0.000 |
O2 | -0.047 | -0.766 | 0.000 |
H3 | -1.104 | 0.983 | 0.000 |
H4 | 0.444 | 1.085 | 0.903 |
H5 | 0.444 | 1.085 | -0.903 |
H6 | 0.873 | -1.062 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4378 | 1.1020 | 1.1073 | 1.1073 | 1.9627 | O2 | 1.4378 | 2.0434 | 2.1165 | 2.1165 | 0.9662 | H3 | 1.1020 | 2.0434 | 1.7950 | 1.7950 | 2.8442 | H4 | 1.1073 | 2.1165 | 1.7950 | 1.8058 | 2.3677 | H5 | 1.1073 | 2.1165 | 1.7950 | 1.8058 | 2.3677 | H6 | 1.9627 | 0.9662 | 2.8442 | 2.3677 | 2.3677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.844 | O2 | C1 | H3 | 106.383 | |
O2 | C1 | H4 | 111.871 | O2 | C1 | H5 | 111.871 | |
H3 | C1 | H4 | 108.669 | H3 | C1 | H5 | 108.669 | |
H4 | C1 | H5 | 109.249 |