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 | -340.237685 |
Energy at 298.15K | |
HF Energy | -339.334593 |
Nuclear repulsion energy | 229.284856 |
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 | 3389 | 3181 | 0.18 | |||
2 | A1 | 2007 | 1884 | 652.04 | |||
3 | A1 | 1734 | 1628 | 1.11 | |||
4 | A1 | 1234 | 1159 | 160.55 | |||
5 | A1 | 1160 | 1088 | 24.25 | |||
6 | A1 | 939 | 881 | 27.19 | |||
7 | A1 | 759 | 712 | 3.84 | |||
8 | A2 | 784 | 736 | 0.00 | |||
9 | A2 | 558 | 524 | 0.00 | |||
10 | B1 | 793 | 744 | 6.53 | |||
11 | B1 | 721 | 677 | 88.22 | |||
12 | B1 | 240 | 226 | 1.66 | |||
13 | B2 | 3364 | 3158 | 8.48 | |||
14 | B2 | 1419 | 1331 | 40.87 | |||
15 | B2 | 1151 | 1080 | 135.31 | |||
16 | B2 | 1122 | 1053 | 7.02 | |||
17 | B2 | 923 | 866 | 2.64 | |||
18 | B2 | 538 | 505 | 0.15 |
A | B | C |
---|---|---|
0.31301 | 0.13941 | 0.09645 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.782 |
O2 | 0.000 | 0.000 | 1.973 |
O3 | 0.000 | 1.107 | -0.018 |
O4 | 0.000 | -1.107 | -0.018 |
C5 | 0.000 | 0.665 | -1.332 |
C6 | 0.000 | -0.665 | -1.332 |
H7 | 0.000 | 1.414 | -2.105 |
H8 | 0.000 | -1.414 | -2.105 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1906 | 1.3658 | 1.3658 | 2.2165 | 2.2165 | 3.2155 | 3.2155 | O2 | 1.1906 | 2.2776 | 2.2776 | 3.3712 | 3.3712 | 4.3166 | 4.3166 | O3 | 1.3658 | 2.2776 | 2.2140 | 1.3866 | 2.2065 | 2.1103 | 3.2736 | O4 | 1.3658 | 2.2776 | 2.2140 | 2.2065 | 1.3866 | 3.2736 | 2.1103 | C5 | 2.2165 | 3.3712 | 1.3866 | 2.2065 | 1.3307 | 1.0767 | 2.2189 | C6 | 2.2165 | 3.3712 | 2.2065 | 1.3866 | 1.3307 | 2.2189 | 1.0767 | H7 | 3.2155 | 4.3166 | 2.1103 | 3.2736 | 1.0767 | 2.2189 | 2.8288 | H8 | 3.2155 | 4.3166 | 3.2736 | 2.1103 | 2.2189 | 1.0767 | 2.8288 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.280 | C1 | O4 | C6 | 107.280 | |
O2 | C1 | O3 | 125.853 | O2 | C1 | O4 | 125.853 | |
O3 | C1 | O4 | 108.294 | O3 | C5 | C6 | 108.573 | |
O3 | C5 | H7 | 117.344 | O4 | C6 | C5 | 108.573 | |
O4 | C6 | H8 | 117.344 | C5 | C6 | H8 | 134.082 | |
C6 | C5 | H7 | 134.082 |