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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -301.336984 |
Energy at 298.15K | |
HF Energy | -300.769355 |
Nuclear repulsion energy | 185.036051 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3205 | 3049 | 29.04 | |||
2 | A' | 3130 | 2977 | 21.19 | |||
3 | A' | 1601 | 1523 | 0.22 | |||
4 | A' | 1352 | 1286 | 0.27 | |||
5 | A' | 1230 | 1170 | 2.77 | |||
6 | A' | 934 | 889 | 2.88 | |||
7 | A' | 892 | 849 | 3.09 | |||
8 | A' | 888 | 845 | 8.09 | |||
9 | A' | 849 | 807 | 1.48 | |||
10 | A' | 624 | 594 | 1.51 | |||
11 | A' | 337 | 321 | 5.36 | |||
12 | A" | 3183 | 3028 | 0.09 | |||
13 | A" | 3120 | 2968 | 20.62 | |||
14 | A" | 1584 | 1507 | 0.29 | |||
15 | A" | 1380 | 1313 | 5.02 | |||
16 | A" | 1275 | 1213 | 0.25 | |||
17 | A" | 1131 | 1076 | 0.07 | |||
18 | A" | 954 | 907 | 5.58 | |||
19 | A" | 779 | 741 | 23.33 | |||
20 | A" | 685 | 651 | 6.53 | |||
21 | A" | 40i | 38i | 3.46 |
A | B | C |
---|---|---|
0.25042 | 0.23215 | 0.13585 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.560 | -1.107 | 0.000 |
O2 | 0.139 | -0.489 | 1.143 |
O3 | 0.139 | -0.489 | -1.143 |
C4 | 0.139 | 0.925 | 0.787 |
C5 | 0.139 | 0.925 | -0.787 |
H6 | 1.039 | 1.360 | 1.218 |
H7 | 1.039 | 1.360 | -1.218 |
H8 | -0.748 | 1.430 | 1.174 |
H9 | -0.748 | 1.430 | -1.174 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4756 | 1.4756 | 2.2892 | 2.2892 | 3.1825 | 3.1825 | 2.8018 | 2.8018 | O2 | 1.4756 | 2.2852 | 1.4580 | 2.3926 | 2.0577 | 3.1304 | 2.1139 | 3.1362 | O3 | 1.4756 | 2.2852 | 2.3926 | 1.4580 | 3.1304 | 2.0577 | 3.1362 | 2.1139 | C4 | 2.2892 | 1.4580 | 2.3926 | 1.5748 | 1.0878 | 2.2402 | 1.0912 | 2.2112 | C5 | 2.2892 | 2.3926 | 1.4580 | 1.5748 | 2.2402 | 1.0878 | 2.2112 | 1.0912 | H6 | 3.1825 | 2.0577 | 3.1304 | 1.0878 | 2.2402 | 2.4354 | 1.7881 | 2.9862 | H7 | 3.1825 | 3.1304 | 2.0577 | 2.2402 | 1.0878 | 2.4354 | 2.9862 | 1.7881 | H8 | 2.8018 | 2.1139 | 3.1362 | 1.0912 | 2.2112 | 1.7881 | 2.9862 | 2.3486 | H9 | 2.8018 | 3.1362 | 2.1139 | 2.2112 | 1.0912 | 2.9862 | 1.7881 | 2.3486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 102.579 | O1 | O3 | C5 | 102.579 | |
O2 | O1 | O3 | 101.495 | O2 | C4 | C5 | 104.101 | |
O2 | C4 | H6 | 106.952 | O2 | C4 | H8 | 111.223 | |
O3 | C5 | C4 | 104.101 | O3 | C5 | H7 | 106.952 | |
O3 | C5 | H9 | 111.223 | C4 | C5 | H7 | 113.302 | |
C4 | C5 | H9 | 110.767 | C5 | C4 | H6 | 113.302 | |
C5 | C4 | H8 | 110.767 | H6 | C4 | H8 | 110.288 | |
H7 | C5 | H9 | 110.288 |