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 | -154.338862 |
Energy at 298.15K | -154.345476 |
HF Energy | -154.040682 |
Nuclear repulsion energy | 79.847245 |
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' | 3656 | 3529 | 6.84 | 113.75 | 0.30 | 0.46 |
2 | A' | 3137 | 3028 | 40.10 | 47.38 | 0.74 | 0.85 |
3 | A' | 3036 | 2930 | 22.50 | 176.07 | 0.02 | 0.03 |
4 | A' | 3020 | 2915 | 74.32 | 65.58 | 0.16 | 0.28 |
5 | A' | 1556 | 1502 | 0.72 | 2.28 | 0.75 | 0.85 |
6 | A' | 1542 | 1489 | 6.05 | 20.27 | 0.74 | 0.85 |
7 | A' | 1467 | 1416 | 19.00 | 4.05 | 0.48 | 0.64 |
8 | A' | 1446 | 1396 | 1.48 | 0.83 | 0.74 | 0.85 |
9 | A' | 1264 | 1220 | 60.74 | 13.00 | 0.59 | 0.74 |
10 | A' | 1091 | 1053 | 0.14 | 7.77 | 0.39 | 0.56 |
11 | A' | 1024 | 988 | 67.96 | 6.06 | 0.49 | 0.66 |
12 | A' | 868 | 838 | 24.07 | 11.89 | 0.23 | 0.37 |
13 | A' | 402 | 388 | 17.55 | 0.43 | 0.62 | 0.76 |
14 | A" | 3155 | 3045 | 47.12 | 31.88 | 0.75 | 0.86 |
15 | A" | 3079 | 2972 | 59.29 | 67.87 | 0.75 | 0.86 |
16 | A" | 1522 | 1469 | 6.56 | 12.86 | 0.75 | 0.86 |
17 | A" | 1304 | 1259 | 1.07 | 15.52 | 0.75 | 0.86 |
18 | A" | 1179 | 1138 | 4.81 | 5.72 | 0.75 | 0.86 |
19 | A" | 849 | 820 | 0.92 | 0.23 | 0.75 | 0.86 |
20 | A" | 297 | 287 | 135.94 | 6.24 | 0.75 | 0.86 |
21 | A" | 229 | 221 | 59.14 | 1.54 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.09811 | 0.30044 | 0.25954 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.208 | -0.370 | 0.000 |
C2 | 0.000 | 0.589 | 0.000 |
O3 | -1.216 | -0.277 | 0.000 |
H4 | -2.037 | 0.267 | 0.000 |
H5 | 2.152 | 0.205 | 0.000 |
H6 | 1.181 | -1.012 | 0.896 |
H7 | 1.181 | -1.012 | -0.896 |
H8 | 0.003 | 1.232 | 0.901 |
H9 | 0.003 | 1.232 | -0.901 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5424 | 2.4260 | 3.3069 | 1.1051 | 1.1024 | 1.1024 | 2.1981 | 2.1981 | C2 | 1.5424 | 1.4930 | 2.0622 | 2.1856 | 2.1817 | 2.1817 | 1.1070 | 1.1070 | O3 | 2.4260 | 1.4930 | 0.9848 | 3.4022 | 2.6624 | 2.6624 | 2.1388 | 2.1388 | H4 | 3.3069 | 2.0622 | 0.9848 | 4.1890 | 3.5767 | 3.5767 | 2.4295 | 2.4295 | H5 | 1.1051 | 2.1856 | 3.4022 | 4.1890 | 1.7962 | 1.7962 | 2.5465 | 2.5465 | H6 | 1.1024 | 2.1817 | 2.6624 | 3.5767 | 1.7962 | 1.7916 | 2.5344 | 3.1068 | H7 | 1.1024 | 2.1817 | 2.6624 | 3.5767 | 1.7962 | 1.7916 | 3.1068 | 2.5344 | H8 | 2.1981 | 1.1070 | 2.1388 | 2.4295 | 2.5465 | 2.5344 | 3.1068 | 1.8024 | H9 | 2.1981 | 1.1070 | 2.1388 | 2.4295 | 2.5465 | 3.1068 | 2.5344 | 1.8024 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.099 | C1 | C2 | H8 | 111.055 | |
C1 | C2 | H9 | 111.055 | C2 | C1 | H5 | 110.186 | |
C2 | C1 | H6 | 110.046 | C2 | C1 | H7 | 110.046 | |
C2 | O3 | H4 | 111.000 | O3 | C2 | H8 | 109.801 | |
O3 | C2 | H9 | 109.801 | H5 | C1 | H6 | 108.912 | |
H5 | C1 | H7 | 108.912 | H6 | C1 | H7 | 108.705 | |
H8 | C2 | H9 | 108.996 |
Electronic state