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 | -115.445298 |
Energy at 298.15K | -115.449434 |
HF Energy | -115.060765 |
Nuclear repulsion energy | 39.987374 |
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' | 3858 | 3717 | 26.80 | |||
2 | A' | 3144 | 3029 | 26.91 | |||
3 | A' | 3024 | 2913 | 56.21 | |||
4 | A' | 1504 | 1449 | 4.01 | |||
5 | A' | 1472 | 1418 | 5.38 | |||
6 | A' | 1385 | 1335 | 26.90 | |||
7 | A' | 1081 | 1041 | 1.26 | |||
8 | A' | 1059 | 1020 | 106.63 | |||
9 | A" | 3086 | 2973 | 51.97 | |||
10 | A" | 1492 | 1437 | 2.11 | |||
11 | A" | 1172 | 1130 | 0.83 | |||
12 | A" | 311 | 300 | 105.04 |
A | B | C |
---|---|---|
4.19652 | 0.81447 | 0.78621 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.669 | 0.000 |
O2 | -0.047 | -0.762 | 0.000 |
H3 | -1.101 | 0.984 | 0.000 |
H4 | 0.444 | 1.082 | 0.901 |
H5 | 0.444 | 1.082 | -0.901 |
H6 | 0.869 | -1.063 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4317 | 1.1004 | 1.1059 | 1.1059 | 1.9590 | O2 | 1.4317 | 2.0401 | 2.1104 | 2.1104 | 0.9637 | H3 | 1.1004 | 2.0401 | 1.7917 | 1.7917 | 2.8408 | H4 | 1.1059 | 2.1104 | 1.7917 | 1.8021 | 2.3642 | H5 | 1.1059 | 2.1104 | 1.7917 | 1.8021 | 2.3642 | H6 | 1.9590 | 0.9637 | 2.8408 | 2.3642 | 2.3642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.142 | O2 | C1 | H3 | 106.622 | |
O2 | C1 | H4 | 111.892 | O2 | C1 | H5 | 111.892 | |
H3 | C1 | H4 | 108.592 | H3 | C1 | H5 | 108.592 | |
H4 | C1 | H5 | 109.123 |