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 | -115.456289 |
Energy at 298.15K | -115.460416 |
HF Energy | -115.060278 |
Nuclear repulsion energy | 39.865170 |
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' | 3816 | 3731 | ||||
2 | A' | 3127 | 3057 | ||||
3 | A' | 3001 | 2935 | ||||
4 | A' | 1491 | 1458 | ||||
5 | A' | 1457 | 1424 | ||||
6 | A' | 1372 | 1342 | ||||
7 | A' | 1067 | 1043 | ||||
8 | A' | 1037 | 1014 | ||||
9 | A" | 3066 | 2998 | ||||
10 | A" | 1480 | 1447 | ||||
11 | A" | 1159 | 1133 | ||||
12 | A" | 311 | 304 |
A | B | C |
---|---|---|
4.17433 | 0.80897 | 0.78085 |
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 | -1.061 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4379 | 1.1020 | 1.1077 | 1.1077 | 1.9621 | O2 | 1.4379 | 2.0438 | 2.1169 | 2.1169 | 0.9664 | H3 | 1.1020 | 2.0438 | 1.7952 | 1.7952 | 2.8440 | H4 | 1.1077 | 2.1169 | 1.7952 | 1.8063 | 2.3671 | H5 | 1.1077 | 2.1169 | 1.7952 | 1.8063 | 2.3671 | H6 | 1.9621 | 0.9664 | 2.8440 | 2.3671 | 2.3671 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.775 | O2 | C1 | H3 | 106.408 | |
O2 | C1 | H4 | 111.872 | O2 | C1 | H5 | 111.872 | |
H3 | C1 | H4 | 108.661 | H3 | C1 | H5 | 108.661 | |
H4 | C1 | H5 | 109.237 |