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 | -340.390488 |
Energy at 298.15K | |
HF Energy | -339.384407 |
Nuclear repulsion energy | 228.103884 |
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 | 902 | 902 | 0.82 | |||
2 | ?a | 902 | 902 | 36.42 | |||
3 | A1 | 3354 | 3354 | 0.32 | |||
4 | A1 | 1917 | 1917 | 716.90 | |||
5 | A1 | 1696 | 1696 | 5.71 | |||
6 | A1 | 1194 | 1194 | 149.78 | |||
7 | A1 | 1119 | 1119 | 40.25 | |||
8 | A1 | 744 | 744 | 4.18 | |||
9 | A2 | 818 | 818 | 0.00 | |||
10 | A2 | 565 | 565 | 0.00 | |||
11 | B1 | 794 | 794 | 4.36 | |||
12 | B1 | 727 | 727 | 82.17 | |||
13 | B1 | 235 | 235 | 0.79 | |||
14 | B2 | 3327 | 3327 | 9.70 | |||
15 | B2 | 1372 | 1372 | 35.62 | |||
16 | B2 | 1106 | 1106 | 126.99 | |||
17 | B2 | 1072 | 1072 | 1.25 | |||
18 | B2 | 529 | 529 | 0.01 |
A | B | C |
---|---|---|
0.30878 | 0.13830 | 0.09552 |
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 | 1.980 |
O3 | 0.000 | 1.115 | -0.017 |
O4 | 0.000 | -1.115 | -0.017 |
C5 | 0.000 | 0.671 | -1.337 |
C6 | 0.000 | -0.671 | -1.337 |
H7 | 0.000 | 1.417 | -2.121 |
H8 | 0.000 | -1.417 | -2.121 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1947 | 1.3732 | 1.3732 | 2.2259 | 2.2259 | 3.2339 | 3.2339 | O2 | 1.1947 | 2.2868 | 2.2868 | 3.3843 | 3.3843 | 4.3394 | 4.3394 | O3 | 1.3732 | 2.2868 | 2.2294 | 1.3931 | 2.2207 | 2.1263 | 3.2927 | O4 | 1.3732 | 2.2868 | 2.2294 | 2.2207 | 1.3931 | 3.2927 | 2.1263 | C5 | 2.2259 | 3.3843 | 1.3931 | 2.2207 | 1.3414 | 1.0829 | 2.2306 | C6 | 2.2259 | 3.3843 | 2.2207 | 1.3931 | 1.3414 | 2.2306 | 1.0829 | H7 | 3.2339 | 4.3394 | 2.1263 | 3.2927 | 1.0829 | 2.2306 | 2.8349 | H8 | 3.2339 | 4.3394 | 3.2927 | 2.1263 | 2.2306 | 1.0829 | 2.8349 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.148 | C1 | O4 | C6 | 107.148 | |
O2 | C1 | O3 | 125.734 | O2 | C1 | O4 | 125.734 | |
O3 | C1 | O4 | 108.533 | O3 | C5 | C6 | 108.585 | |
O3 | C5 | H7 | 117.815 | O4 | C6 | C5 | 108.585 | |
O4 | C6 | H8 | 117.815 | C5 | C6 | H8 | 133.600 | |
C6 | C5 | H7 | 133.600 |