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 | -115.517070 |
Energy at 298.15K | -115.521234 |
HF Energy | -115.086332 |
Nuclear repulsion energy | 40.242295 |
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' | 3857 | 3687 | ||||
2 | A' | 3149 | 3011 | ||||
3 | A' | 3021 | 2888 | ||||
4 | A' | 1528 | 1461 | ||||
5 | A' | 1514 | 1447 | ||||
6 | A' | 1394 | 1333 | ||||
7 | A' | 1095 | 1047 | ||||
8 | A' | 1065 | 1018 | ||||
9 | A" | 3078 | 2943 | ||||
10 | A" | 1503 | 1437 | ||||
11 | A" | 1195 | 1142 | ||||
12 | A" | 331 | 316 |
A | B | C |
---|---|---|
4.26167 | 0.82475 | 0.79544 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.665 | 0.000 |
O2 | -0.047 | -0.759 | 0.000 |
H3 | -1.090 | 0.980 | 0.000 |
H4 | 0.440 | 1.076 | 0.891 |
H5 | 0.440 | 1.076 | -0.891 |
H6 | 0.872 | -1.043 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4242 | 1.0892 | 1.0956 | 1.0956 | 1.9395 | O2 | 1.4242 | 2.0278 | 2.0975 | 2.0975 | 0.9621 | H3 | 1.0892 | 2.0278 | 1.7728 | 1.7728 | 2.8180 | H4 | 1.0956 | 2.0975 | 1.7728 | 1.7826 | 2.3390 | H5 | 1.0956 | 2.0975 | 1.7728 | 1.7826 | 2.3390 | H6 | 1.9395 | 0.9621 | 2.8180 | 2.3390 | 2.3390 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.150 | O2 | C1 | H3 | 106.813 | |
O2 | C1 | H4 | 112.034 | O2 | C1 | H5 | 112.034 | |
H3 | C1 | H4 | 108.471 | H3 | C1 | H5 | 108.471 | |
H4 | C1 | H5 | 108.884 |