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 | -154.906288 |
Energy at 298.15K | -154.912955 |
HF Energy | -154.736912 |
Nuclear repulsion energy | 81.476577 |
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' | 3842 | 3695 | 28.17 | 108.76 | 0.20 | 0.34 |
2 | A' | 3143 | 3022 | 26.80 | 54.46 | 0.75 | 0.86 |
3 | A' | 3062 | 2945 | 15.48 | 185.47 | 0.00 | 0.01 |
4 | A' | 3021 | 2906 | 65.85 | 129.34 | 0.07 | 0.14 |
5 | A' | 1516 | 1458 | 1.14 | 2.70 | 0.75 | 0.86 |
6 | A' | 1488 | 1431 | 2.32 | 6.06 | 0.75 | 0.86 |
7 | A' | 1444 | 1389 | 13.08 | 2.03 | 0.47 | 0.64 |
8 | A' | 1388 | 1335 | 1.11 | 0.03 | 0.58 | 0.74 |
9 | A' | 1272 | 1224 | 63.44 | 0.98 | 0.74 | 0.85 |
10 | A' | 1099 | 1057 | 36.16 | 6.28 | 0.45 | 0.62 |
11 | A' | 1048 | 1008 | 48.37 | 6.01 | 0.14 | 0.25 |
12 | A' | 901 | 866 | 16.37 | 6.39 | 0.17 | 0.29 |
13 | A' | 416 | 400 | 10.73 | 0.32 | 0.56 | 0.72 |
14 | A" | 3149 | 3029 | 30.52 | 38.52 | 0.75 | 0.86 |
15 | A" | 3059 | 2942 | 43.66 | 95.09 | 0.75 | 0.86 |
16 | A" | 1470 | 1414 | 5.63 | 4.70 | 0.75 | 0.86 |
17 | A" | 1295 | 1246 | 0.02 | 3.71 | 0.75 | 0.86 |
18 | A" | 1175 | 1130 | 2.58 | 0.43 | 0.75 | 0.86 |
19 | A" | 817 | 786 | 0.11 | 0.17 | 0.75 | 0.86 |
20 | A" | 300 | 288 | 86.86 | 1.27 | 0.75 | 0.86 |
21 | A" | 239 | 230 | 27.97 | 0.19 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.16049 | 0.31106 | 0.27053 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.178 | -0.398 | 0.000 |
C2 | 0.000 | 0.559 | 0.000 |
O3 | -1.199 | -0.228 | 0.000 |
H4 | -1.959 | 0.364 | 0.000 |
H5 | 2.122 | 0.163 | 0.000 |
H6 | 1.150 | -1.039 | 0.891 |
H7 | 1.150 | -1.039 | -0.891 |
H8 | 0.033 | 1.206 | 0.892 |
H9 | 0.033 | 1.206 | -0.892 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5171 | 2.3829 | 3.2278 | 1.0985 | 1.0976 | 1.0976 | 2.1628 | 2.1628 | C2 | 1.5171 | 1.4345 | 1.9686 | 2.1589 | 2.1604 | 2.1604 | 1.1027 | 1.1027 | O3 | 2.3829 | 1.4345 | 0.9634 | 3.3446 | 2.6398 | 2.6398 | 2.0906 | 2.0906 | H4 | 3.2278 | 1.9686 | 0.9634 | 4.0863 | 3.5252 | 3.5252 | 2.3391 | 2.3391 | H5 | 1.0985 | 2.1589 | 3.3446 | 4.0863 | 1.7839 | 1.7839 | 2.5000 | 2.5000 | H6 | 1.0976 | 2.1604 | 2.6398 | 3.5252 | 1.7839 | 1.7810 | 2.5072 | 3.0764 | H7 | 1.0976 | 2.1604 | 2.6398 | 3.5252 | 1.7839 | 1.7810 | 3.0764 | 2.5072 | H8 | 2.1628 | 1.1027 | 2.0906 | 2.3391 | 2.5000 | 2.5072 | 3.0764 | 1.7846 | H9 | 2.1628 | 1.1027 | 2.0906 | 2.3391 | 2.5000 | 3.0764 | 2.5072 | 1.7846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.643 | C1 | C2 | H8 | 110.297 | |
C1 | C2 | H9 | 110.297 | C2 | C1 | H5 | 110.234 | |
C2 | C1 | H6 | 110.404 | C2 | C1 | H7 | 110.404 | |
C2 | O3 | H4 | 108.771 | O3 | C2 | H8 | 110.288 | |
O3 | C2 | H9 | 110.288 | H5 | C1 | H6 | 108.645 | |
H5 | C1 | H7 | 108.645 | H6 | C1 | H7 | 108.452 | |
H8 | C2 | H9 | 108.038 |