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 | -229.374955 |
Energy at 298.15K | -229.377571 |
HF Energy | -228.614845 |
Nuclear repulsion energy | 141.218339 |
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' | 3460 | 3333 | 43.75 | |||
2 | A' | 3171 | 3055 | 8.11 | |||
3 | A' | 3050 | 2938 | 1.74 | |||
4 | A' | 2174 | 2094 | 48.81 | |||
5 | A' | 1770 | 1705 | 174.99 | |||
6 | A' | 1459 | 1405 | 13.42 | |||
7 | A' | 1392 | 1341 | 31.63 | |||
8 | A' | 1226 | 1182 | 128.50 | |||
9 | A' | 993 | 956 | 18.61 | |||
10 | A' | 749 | 722 | 18.64 | |||
11 | A' | 622 | 599 | 47.16 | |||
12 | A' | 577 | 556 | 4.51 | |||
13 | A' | 431 | 415 | 2.34 | |||
14 | A' | 156 | 150 | 4.05 | |||
15 | A" | 3125 | 3011 | 5.92 | |||
16 | A" | 1467 | 1413 | 7.65 | |||
17 | A" | 1038 | 1000 | 3.88 | |||
18 | A" | 648 | 624 | 38.79 | |||
19 | A" | 566 | 545 | 0.40 | |||
20 | A" | 191 | 184 | 0.76 | |||
21 | A" | 136 | 131 | 0.16 |
A | B | C |
---|---|---|
0.33671 | 0.13144 | 0.09626 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.500 | 0.735 | 0.000 |
C2 | 0.000 | 0.509 | 0.000 |
O3 | -0.818 | 1.416 | 0.000 |
C4 | -0.434 | -0.905 | 0.000 |
C5 | -0.736 | -2.093 | 0.000 |
H6 | 1.708 | 1.814 | 0.000 |
H7 | 1.944 | 0.256 | 0.890 |
H8 | 1.944 | 0.256 | -0.890 |
H9 | -1.041 | -3.125 | 0.000 |
C1 | C2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5170 | 2.4159 | 2.5355 | 3.6046 | 1.0993 | 1.1037 | 1.1037 | 4.6210 | C2 | 1.5170 | 1.2206 | 1.4797 | 2.7042 | 2.1494 | 2.1532 | 2.1532 | 3.7805 | O3 | 2.4159 | 1.2206 | 2.3525 | 3.5094 | 2.5572 | 3.1248 | 3.1248 | 4.5461 | C4 | 2.5355 | 1.4797 | 2.3525 | 1.2253 | 3.4615 | 2.7920 | 2.7920 | 2.3013 | C5 | 3.6046 | 2.7042 | 3.5094 | 1.2253 | 4.6082 | 3.6732 | 3.6732 | 1.0764 | H6 | 1.0993 | 2.1494 | 2.5572 | 3.4615 | 4.6082 | 1.8095 | 1.8095 | 5.6525 | H7 | 1.1037 | 2.1532 | 3.1248 | 2.7920 | 3.6732 | 1.8095 | 1.7802 | 4.5974 | H8 | 1.1037 | 2.1532 | 3.1248 | 2.7920 | 3.6732 | 1.8095 | 1.7802 | 4.5974 | H9 | 4.6210 | 3.7805 | 4.5461 | 2.3013 | 1.0764 | 5.6525 | 4.5974 | 4.5974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.526 | C1 | C2 | C4 | 115.574 | |
C2 | C1 | H6 | 109.448 | C2 | C1 | H7 | 109.484 | |
C2 | C1 | H8 | 109.484 | C2 | C4 | C5 | 177.236 | |
O3 | C2 | C4 | 120.900 | C4 | C5 | H9 | 177.805 | |
H6 | C1 | H7 | 110.446 | H6 | C1 | H8 | 110.446 | |
H7 | C1 | H8 | 107.501 |