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 | -338.057898 |
Energy at 298.15K | |
HF Energy | -337.426139 |
Nuclear repulsion energy | 223.616800 |
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 | 3341 | 3249 | 0.14 | |||
2 | A1 | 1936 | 1883 | 442.46 | |||
3 | A1 | 1647 | 1602 | 0.16 | |||
4 | A1 | 1189 | 1156 | 51.87 | |||
5 | A1 | 1069 | 1040 | 95.44 | |||
6 | A1 | 838 | 815 | 32.58 | |||
7 | A1 | 732 | 712 | 5.36 | |||
8 | A2 | 845 | 821 | 0.00 | |||
9 | A2 | 546 | 531 | 0.00 | |||
10 | B1 | 767 | 746 | 6.54 | |||
11 | B1 | 719 | 699 | 102.33 | |||
12 | B1 | 224 | 218 | 4.24 | |||
13 | B2 | 3311 | 3219 | 3.79 | |||
14 | B2 | 1362 | 1324 | 4.27 | |||
15 | B2 | 1038 | 1009 | 53.99 | |||
16 | B2 | 1005 | 978 | 98.58 | |||
17 | B2 | 882 | 857 | 0.01 | |||
18 | B2 | 521 | 507 | 0.00 |
A | B | C |
---|---|---|
0.29831 | 0.13220 | 0.09161 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.818 |
O2 | 0.000 | 0.000 | 2.020 |
O3 | 0.000 | 1.143 | -0.019 |
O4 | 0.000 | -1.143 | -0.019 |
C5 | 0.000 | 0.669 | -1.371 |
C6 | 0.000 | -0.669 | -1.371 |
H7 | 0.000 | 1.409 | -2.152 |
H8 | 0.000 | -1.409 | -2.152 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2018 | 1.4164 | 1.4164 | 2.2887 | 2.2887 | 3.2873 | 3.2873 | O2 | 1.2018 | 2.3372 | 2.3372 | 3.4560 | 3.4560 | 4.4033 | 4.4033 | O3 | 1.4164 | 2.3372 | 2.2853 | 1.4323 | 2.2603 | 2.1494 | 3.3259 | O4 | 1.4164 | 2.3372 | 2.2853 | 2.2603 | 1.4323 | 3.3259 | 2.1494 | C5 | 2.2887 | 3.4560 | 1.4323 | 2.2603 | 1.3379 | 1.0762 | 2.2202 | C6 | 2.2887 | 3.4560 | 2.2603 | 1.4323 | 1.3379 | 2.2202 | 1.0762 | H7 | 3.2873 | 4.4033 | 2.1494 | 3.3259 | 1.0762 | 2.2202 | 2.8186 | H8 | 3.2873 | 4.4033 | 3.3259 | 2.1494 | 2.2202 | 1.0762 | 2.8186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 106.911 | C1 | O4 | C6 | 106.911 | |
O2 | C1 | O3 | 126.225 | O2 | C1 | O4 | 126.225 | |
O3 | C1 | O4 | 107.551 | O3 | C5 | C6 | 109.314 | |
O3 | C5 | H7 | 117.219 | O4 | C6 | C5 | 109.314 | |
O4 | C6 | H8 | 117.219 | C5 | C6 | H8 | 133.467 | |
C6 | C5 | H7 | 133.467 |