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 | -341.004900 |
Energy at 298.15K | |
HF Energy | -340.645530 |
Nuclear repulsion energy | 229.314816 |
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 | 3343 | 3343 | 0.05 | |||
2 | A1 | 1928 | 1928 | 615.65 | |||
3 | A1 | 1666 | 1666 | 2.65 | |||
4 | A1 | 1195 | 1195 | 145.85 | |||
5 | A1 | 1123 | 1123 | 22.01 | |||
6 | A1 | 895 | 895 | 33.59 | |||
7 | A1 | 743 | 743 | 2.91 | |||
8 | A2 | 819 | 819 | 0.00 | |||
9 | A2 | 575 | 575 | 0.00 | |||
10 | B1 | 781 | 781 | 0.99 | |||
11 | B1 | 718 | 718 | 88.47 | |||
12 | B1 | 240 | 240 | 1.09 | |||
13 | B2 | 3318 | 3318 | 9.42 | |||
14 | B2 | 1368 | 1368 | 31.01 | |||
15 | B2 | 1104 | 1104 | 99.40 | |||
16 | B2 | 1025 | 1025 | 40.67 | |||
17 | B2 | 900 | 900 | 0.12 | |||
18 | B2 | 528 | 528 | 0.02 |
A | B | C |
---|---|---|
0.31245 | 0.13949 | 0.09644 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.787 |
O2 | 0.000 | 0.000 | 1.973 |
O3 | 0.000 | 1.109 | -0.022 |
O4 | 0.000 | -1.109 | -0.022 |
C5 | 0.000 | 0.665 | -1.329 |
C6 | 0.000 | -0.665 | -1.329 |
H7 | 0.000 | 1.407 | -2.105 |
H8 | 0.000 | -1.407 | -2.105 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1869 | 1.3722 | 1.3722 | 2.2178 | 2.2178 | 3.2161 | 3.2161 | O2 | 1.1869 | 2.2826 | 2.2826 | 3.3688 | 3.3688 | 4.3147 | 4.3147 | O3 | 1.3722 | 2.2826 | 2.2178 | 1.3805 | 2.2038 | 2.1048 | 3.2669 | O4 | 1.3722 | 2.2826 | 2.2178 | 2.2038 | 1.3805 | 3.2669 | 2.1048 | C5 | 2.2178 | 3.3688 | 1.3805 | 2.2038 | 1.3307 | 1.0738 | 2.2133 | C6 | 2.2178 | 3.3688 | 2.2038 | 1.3805 | 1.3307 | 2.2133 | 1.0738 | H7 | 3.2161 | 4.3147 | 2.1048 | 3.2669 | 1.0738 | 2.2133 | 2.8147 | H8 | 3.2161 | 4.3147 | 3.2669 | 2.1048 | 2.2133 | 1.0738 | 2.8147 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.350 | C1 | O4 | C6 | 107.350 | |
O2 | C1 | O3 | 126.090 | O2 | C1 | O4 | 126.090 | |
O3 | C1 | O4 | 107.820 | O3 | C5 | C6 | 108.740 | |
O3 | C5 | H7 | 117.553 | O4 | C6 | C5 | 108.740 | |
O4 | C6 | H8 | 117.553 | C5 | C6 | H8 | 133.707 | |
C6 | C5 | H7 | 133.707 |