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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -340.363186 |
Energy at 298.15K | |
HF Energy | -339.384850 |
Nuclear repulsion energy | 228.312517 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3352 | 3352 | 0.27 | |||
2 | A1 | 1935 | 1935 | 742.15 | |||
3 | A1 | 1700 | 1700 | 5.20 | |||
4 | A1 | 1199 | 1199 | 161.26 | |||
5 | A1 | 1124 | 1124 | 36.91 | |||
6 | A1 | 911 | 911 | 36.88 | |||
7 | A1 | 748 | 748 | 4.62 | |||
8 | A2 | 820 | 820 | 0.00 | |||
9 | A2 | 566 | 566 | 0.00 | |||
10 | B1 | 799 | 799 | 5.43 | |||
11 | B1 | 729 | 729 | 81.69 | |||
12 | B1 | 237 | 237 | 0.83 | |||
13 | B2 | 3325 | 3325 | 9.30 | |||
14 | B2 | 1379 | 1379 | 38.73 | |||
15 | B2 | 1115 | 1115 | 132.48 | |||
16 | B2 | 1086 | 1086 | 0.00 | |||
17 | B2 | 906 | 906 | 1.00 | |||
18 | B2 | 534 | 534 | 0.03 |
A | B | C |
---|---|---|
0.30947 | 0.13854 | 0.09570 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
O2 | 0.000 | 0.000 | 1.978 |
O3 | 0.000 | 1.113 | -0.016 |
O4 | 0.000 | -1.113 | -0.016 |
C5 | 0.000 | 0.671 | -1.336 |
C6 | 0.000 | -0.671 | -1.336 |
H7 | 0.000 | 1.417 | -2.121 |
H8 | 0.000 | -1.417 | -2.121 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1930 | 1.3711 | 1.3711 | 2.2245 | 2.2245 | 3.2335 | 3.2335 | O2 | 1.1930 | 2.2833 | 2.2833 | 3.3812 | 3.3812 | 4.3374 | 4.3374 | O3 | 1.3711 | 2.2833 | 2.2261 | 1.3925 | 2.2192 | 2.1275 | 3.2919 | O4 | 1.3711 | 2.2833 | 2.2261 | 2.2192 | 1.3925 | 3.2919 | 2.1275 | C5 | 2.2245 | 3.3812 | 1.3925 | 2.2192 | 1.3411 | 1.0837 | 2.2307 | C6 | 2.2245 | 3.3812 | 2.2192 | 1.3925 | 1.3411 | 2.2307 | 1.0837 | H7 | 3.2335 | 4.3374 | 2.1275 | 3.2919 | 1.0837 | 2.2307 | 2.8347 | H8 | 3.2335 | 4.3374 | 3.2919 | 2.1275 | 2.2307 | 1.0837 | 2.8347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.202 | C1 | O4 | C6 | 107.202 | |
O2 | C1 | O3 | 125.729 | O2 | C1 | O4 | 125.729 | |
O3 | C1 | O4 | 108.543 | O3 | C5 | C6 | 108.526 | |
O3 | C5 | H7 | 117.911 | O4 | C6 | C5 | 108.526 | |
O4 | C6 | H8 | 117.911 | C5 | C6 | H8 | 133.563 | |
C6 | C5 | H7 | 133.563 |