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 | -340.889037 |
Energy at 298.15K | |
HF Energy | -340.570942 |
Nuclear repulsion energy | 228.467237 |
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 | 3371 | 3206 | 0.56 | |||
2 | A1 | 1902 | 1809 | 680.08 | |||
3 | A1 | 1674 | 1592 | 3.58 | |||
4 | A1 | 1199 | 1140 | 139.97 | |||
5 | A1 | 1126 | 1071 | 37.44 | |||
6 | A1 | 894 | 850 | 35.92 | |||
7 | A1 | 737 | 701 | 3.02 | |||
8 | A2 | 804 | 764 | 0.00 | |||
9 | A2 | 563 | 535 | 0.00 | |||
10 | B1 | 764 | 727 | 0.20 | |||
11 | B1 | 711 | 676 | 99.50 | |||
12 | B1 | 238 | 226 | 0.94 | |||
13 | B2 | 3347 | 3183 | 11.85 | |||
14 | B2 | 1373 | 1306 | 27.28 | |||
15 | B2 | 1102 | 1048 | 100.21 | |||
16 | B2 | 1042 | 991 | 43.20 | |||
17 | B2 | 899 | 855 | 0.02 | |||
18 | B2 | 517 | 491 | 0.01 |
A | B | C |
---|---|---|
0.31114 | 0.13814 | 0.09567 |
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 | 1.985 |
O3 | 0.000 | 1.111 | -0.023 |
O4 | 0.000 | -1.111 | -0.023 |
C5 | 0.000 | 0.667 | -1.335 |
C6 | 0.000 | -0.667 | -1.335 |
H7 | 0.000 | 1.411 | -2.110 |
H8 | 0.000 | -1.411 | -2.110 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1975 | 1.3750 | 1.3750 | 2.2249 | 2.2249 | 3.2228 | 3.2228 | O2 | 1.1975 | 2.2946 | 2.2946 | 3.3864 | 3.3864 | 4.3312 | 4.3312 | O3 | 1.3750 | 2.2946 | 2.2219 | 1.3853 | 2.2100 | 2.1086 | 3.2737 | O4 | 1.3750 | 2.2946 | 2.2219 | 2.2100 | 1.3853 | 3.2737 | 2.1086 | C5 | 2.2249 | 3.3864 | 1.3853 | 2.2100 | 1.3344 | 1.0742 | 2.2181 | C6 | 2.2249 | 3.3864 | 2.2100 | 1.3853 | 1.3344 | 2.2181 | 1.0742 | H7 | 3.2228 | 4.3312 | 2.1086 | 3.2737 | 1.0742 | 2.2181 | 2.8222 | H8 | 3.2228 | 4.3312 | 3.2737 | 2.1086 | 2.2181 | 1.0742 | 2.8222 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.419 | C1 | O4 | C6 | 107.419 | |
O2 | C1 | O3 | 126.103 | O2 | C1 | O4 | 126.103 | |
O3 | C1 | O4 | 107.794 | O3 | C5 | C6 | 108.684 | |
O3 | C5 | H7 | 117.482 | O4 | C6 | C5 | 108.684 | |
O4 | C6 | H8 | 117.482 | C5 | C6 | H8 | 133.834 | |
C6 | C5 | H7 | 133.834 |