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 | -340.865487 |
Energy at 298.15K | |
HF Energy | -340.555927 |
Nuclear repulsion energy | 228.660155 |
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 | 3372 | 3198 | 0.06 | |||
2 | A1 | 1939 | 1839 | 565.18 | |||
3 | A1 | 1688 | 1601 | 1.56 | |||
4 | A1 | 1206 | 1144 | 126.30 | |||
5 | A1 | 1137 | 1078 | 30.42 | |||
6 | A1 | 899 | 852 | 30.34 | |||
7 | A1 | 740 | 702 | 2.42 | |||
8 | A2 | 792 | 751 | 0.00 | |||
9 | A2 | 567 | 538 | 0.00 | |||
10 | B1 | 772 | 732 | 0.35 | |||
11 | B1 | 713 | 676 | 83.06 | |||
12 | B1 | 244 | 232 | 1.13 | |||
13 | B2 | 3348 | 3175 | 7.05 | |||
14 | B2 | 1385 | 1314 | 26.17 | |||
15 | B2 | 1110 | 1052 | 93.82 | |||
16 | B2 | 1047 | 993 | 42.16 | |||
17 | B2 | 904 | 857 | 0.44 | |||
18 | B2 | 521 | 494 | 0.00 |
A | B | C |
---|---|---|
0.31123 | 0.13851 | 0.09585 |
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 | 1.982 |
O3 | 0.000 | 1.111 | -0.023 |
O4 | 0.000 | -1.111 | -0.023 |
C5 | 0.000 | 0.666 | -1.333 |
C6 | 0.000 | -0.666 | -1.333 |
H7 | 0.000 | 1.413 | -2.108 |
H8 | 0.000 | -1.413 | -2.108 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1956 | 1.3749 | 1.3749 | 2.2221 | 2.2221 | 3.2209 | 3.2209 | O2 | 1.1956 | 2.2927 | 2.2927 | 3.3817 | 3.3817 | 4.3272 | 4.3272 | O3 | 1.3749 | 2.2927 | 2.2221 | 1.3835 | 2.2079 | 2.1064 | 3.2733 | O4 | 1.3749 | 2.2927 | 2.2221 | 2.2079 | 1.3835 | 3.2733 | 2.1064 | C5 | 2.2221 | 3.3817 | 1.3835 | 2.2079 | 1.3324 | 1.0757 | 2.2184 | C6 | 2.2221 | 3.3817 | 2.2079 | 1.3835 | 1.3324 | 2.2184 | 1.0757 | H7 | 3.2209 | 4.3272 | 2.1064 | 3.2733 | 1.0757 | 2.2184 | 2.8251 | H8 | 3.2209 | 4.3272 | 3.2733 | 2.1064 | 2.2184 | 1.0757 | 2.8251 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.333 | C1 | O4 | C6 | 107.333 | |
O2 | C1 | O3 | 126.090 | O2 | C1 | O4 | 126.090 | |
O3 | C1 | O4 | 107.821 | O3 | C5 | C6 | 108.757 | |
O3 | C5 | H7 | 117.311 | O4 | C6 | C5 | 108.757 | |
O4 | C6 | H8 | 117.311 | C5 | C6 | H8 | 133.932 | |
C6 | C5 | H7 | 133.932 |