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 | -189.751392 |
Energy at 298.15K | -189.757467 |
HF Energy | -189.520050 |
Nuclear repulsion energy | 115.276177 |
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' | 3559 | 3163 | 2.02 | |||
2 | A' | 3395 | 3018 | 2.61 | |||
3 | A' | 3379 | 3003 | 2.59 | |||
4 | A' | 3284 | 2919 | 45.83 | |||
5 | A' | 1771 | 1575 | 21.65 | |||
6 | A' | 1735 | 1542 | 1.28 | |||
7 | A' | 1703 | 1514 | 1.62 | |||
8 | A' | 1620 | 1440 | 0.94 | |||
9 | A' | 1527 | 1357 | 3.27 | |||
10 | A' | 1494 | 1328 | 18.28 | |||
11 | A' | 1219 | 1084 | 11.09 | |||
12 | A' | 1110 | 987 | 0.15 | |||
13 | A' | 928 | 825 | 9.34 | |||
14 | A' | 675 | 600 | 4.56 | |||
15 | A' | 241 | 214 | 1.95 | |||
16 | A" | 3559 | 3164 | 2.58 | |||
17 | A" | 3503 | 3114 | 1.67 | |||
18 | A" | 1730 | 1538 | 1.23 | |||
19 | A" | 1421 | 1263 | 0.00 | |||
20 | A" | 1225 | 1089 | 0.17 | |||
21 | A" | 932 | 829 | 1.15 | |||
22 | A" | 750 | 667 | 2.41 | |||
23 | A" | 216 | 192 | 0.17 | |||
24 | A" | 98 | 87 | 0.86 |
A | B | C |
---|---|---|
0.52416 | 0.18663 | 0.14522 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.476 | 0.466 | 0.000 |
C2 | 0.000 | 0.960 | 0.000 |
C3 | -1.029 | -0.222 | 0.000 |
O4 | -0.716 | -1.444 | 0.000 |
H5 | 2.172 | 1.323 | 0.000 |
H6 | 1.680 | -0.149 | 0.893 |
H7 | 1.680 | -0.149 | -0.893 |
H8 | -0.196 | 1.590 | 0.890 |
H9 | -0.196 | 1.590 | -0.890 |
H10 | -2.102 | 0.116 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5568 | 2.5979 | 2.9078 | 1.1032 | 1.1031 | 1.1031 | 2.2025 | 2.2025 | 3.5952 | C2 | 1.5568 | 1.5669 | 2.5084 | 2.2019 | 2.2024 | 2.2024 | 1.1076 | 1.1076 | 2.2648 | C3 | 2.5979 | 1.5669 | 1.2615 | 3.5537 | 2.8531 | 2.8531 | 2.1836 | 2.1836 | 1.1251 | O4 | 2.9078 | 2.5084 | 1.2615 | 3.9992 | 2.8663 | 2.8663 | 3.2042 | 3.2042 | 2.0868 | H5 | 1.1032 | 2.2019 | 3.5537 | 3.9992 | 1.7900 | 1.7900 | 2.5435 | 2.5435 | 4.4406 | H6 | 1.1031 | 2.2024 | 2.8531 | 2.8663 | 1.7900 | 1.7851 | 2.5582 | 3.1178 | 3.8950 | H7 | 1.1031 | 2.2024 | 2.8531 | 2.8663 | 1.7900 | 1.7851 | 3.1178 | 2.5582 | 3.8950 | H8 | 2.2025 | 1.1076 | 2.1836 | 3.2042 | 2.5435 | 2.5582 | 3.1178 | 1.7795 | 2.5682 | H9 | 2.2025 | 1.1076 | 2.1836 | 3.2042 | 2.5435 | 3.1178 | 2.5582 | 1.7795 | 2.5682 | H10 | 3.5952 | 2.2648 | 1.1251 | 2.0868 | 4.4406 | 3.8950 | 3.8950 | 2.5682 | 2.5682 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.536 | C1 | C2 | H8 | 110.371 | |
C1 | C2 | H9 | 110.371 | C2 | C1 | H5 | 110.583 | |
C2 | C1 | H6 | 110.624 | C2 | C1 | H7 | 110.624 | |
C2 | C3 | O4 | 124.616 | C2 | C3 | H10 | 113.538 | |
C3 | C2 | H8 | 108.234 | C3 | C2 | H9 | 108.234 | |
O4 | C3 | H10 | 121.845 | H5 | C1 | H6 | 108.451 | |
H5 | C1 | H7 | 108.451 | H6 | C1 | H7 | 108.023 | |
H8 | C2 | H9 | 106.900 |