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 | C2 | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.425197 |
Energy at 298.15K | |
HF Energy | -232.136848 |
Nuclear repulsion energy | 188.065668 |
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' | 3157 | 3014 | ||||
2 | A' | 3139 | 2997 | ||||
3 | A' | 3067 | 2929 | ||||
4 | A' | 3054 | 2916 | ||||
5 | A' | 3005 | 2870 | ||||
6 | A' | 2971 | 2837 | ||||
7 | A' | 1576 | 1505 | ||||
8 | A' | 1554 | 1484 | ||||
9 | A' | 1549 | 1479 | ||||
10 | A' | 1540 | 1471 | ||||
11 | A' | 1512 | 1443 | ||||
12 | A' | 1461 | 1395 | ||||
13 | A' | 1459 | 1393 | ||||
14 | A' | 1360 | 1298 | ||||
15 | A' | 1249 | 1192 | ||||
16 | A' | 1183 | 1129 | ||||
17 | A' | 1148 | 1096 | ||||
18 | A' | 1086 | 1037 | ||||
19 | A' | 995 | 950 | ||||
20 | A' | 928 | 886 | ||||
21 | A' | 446 | 426 | ||||
22 | A' | 415 | 396 | ||||
23 | A' | 196 | 187 | ||||
24 | A" | 3134 | 2992 | ||||
25 | A" | 3110 | 2969 | ||||
26 | A" | 3062 | 2924 | ||||
27 | A" | 3007 | 2871 | ||||
28 | A" | 1548 | 1478 | ||||
29 | A" | 1531 | 1462 | ||||
30 | A" | 1340 | 1279 | ||||
31 | A" | 1295 | 1236 | ||||
32 | A" | 1227 | 1172 | ||||
33 | A" | 1187 | 1133 | ||||
34 | A" | 923 | 881 | ||||
35 | A" | 779 | 744 | ||||
36 | A" | 246 | 235 | ||||
37 | A" | 237 | 226 | ||||
38 | A" | 114 | 108 | ||||
39 | A" | 100 | 96 |
A | B | C |
---|---|---|
0.65963 | 0.07052 | 0.06694 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.330 | 0.638 | 0.000 |
O2 | -1.270 | -0.306 | 0.000 |
C3 | 0.000 | 0.336 | 0.000 |
C4 | 1.076 | -0.737 | 0.000 |
C5 | 2.487 | -0.143 | 0.000 |
H6 | -3.264 | 0.067 | 0.000 |
H7 | -2.298 | 1.282 | 0.896 |
H8 | -2.298 | 1.282 | -0.896 |
H9 | 0.102 | 0.986 | 0.891 |
H10 | 0.102 | 0.986 | -0.891 |
H11 | 0.929 | -1.375 | -0.883 |
H12 | 0.929 | -1.375 | 0.883 |
H13 | 2.654 | 0.483 | 0.888 |
H14 | 2.654 | 0.483 | -0.888 |
H15 | 3.248 | -0.933 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4198 | 2.3495 | 3.6735 | 4.8800 | 1.0949 | 1.1034 | 1.1034 | 2.6132 | 2.6132 | 3.9307 | 3.9307 | 5.0647 | 5.0647 | 5.7954 | O2 | 1.4198 | 1.4230 | 2.3853 | 3.7603 | 2.0292 | 2.0932 | 2.0932 | 2.0843 | 2.0843 | 2.5988 | 2.5988 | 4.0992 | 4.0992 | 4.5613 | C3 | 2.3495 | 1.4230 | 1.5204 | 2.5329 | 3.2753 | 2.6415 | 2.6415 | 1.1075 | 1.1075 | 2.1381 | 2.1381 | 2.8022 | 2.8022 | 3.4876 | C4 | 3.6735 | 2.3853 | 1.5204 | 1.5311 | 4.4144 | 4.0332 | 4.0332 | 2.1713 | 2.1713 | 1.0991 | 1.0991 | 2.1830 | 2.1830 | 2.1808 | C5 | 4.8800 | 3.7603 | 2.5329 | 1.5311 | 5.7552 | 5.0726 | 5.0726 | 2.7855 | 2.7855 | 2.1744 | 2.1744 | 1.0987 | 1.0987 | 1.0973 | H6 | 1.0949 | 2.0292 | 3.2753 | 4.4144 | 5.7552 | 1.7920 | 1.7920 | 3.6012 | 3.6012 | 4.5208 | 4.5208 | 5.9987 | 5.9987 | 6.5889 | H7 | 1.1034 | 2.0932 | 2.6415 | 4.0332 | 5.0726 | 1.7920 | 1.7910 | 2.4180 | 3.0065 | 4.5425 | 4.1799 | 5.0161 | 5.3237 | 6.0392 | H8 | 1.1034 | 2.0932 | 2.6415 | 4.0332 | 5.0726 | 1.7920 | 1.7910 | 3.0065 | 2.4180 | 4.1799 | 4.5425 | 5.3237 | 5.0161 | 6.0392 | H9 | 2.6132 | 2.0843 | 1.1075 | 2.1713 | 2.7855 | 3.6012 | 2.4180 | 3.0065 | 1.7822 | 3.0670 | 2.5020 | 2.6013 | 3.1514 | 3.7920 | H10 | 2.6132 | 2.0843 | 1.1075 | 2.1713 | 2.7855 | 3.6012 | 3.0065 | 2.4180 | 1.7822 | 2.5020 | 3.0670 | 3.1514 | 2.6013 | 3.7920 | H11 | 3.9307 | 2.5988 | 2.1381 | 1.0991 | 2.1744 | 4.5208 | 4.5425 | 4.1799 | 3.0670 | 2.5020 | 1.7655 | 3.0925 | 2.5355 | 2.5212 | H12 | 3.9307 | 2.5988 | 2.1381 | 1.0991 | 2.1744 | 4.5208 | 4.1799 | 4.5425 | 2.5020 | 3.0670 | 1.7655 | 2.5355 | 3.0925 | 2.5212 | H13 | 5.0647 | 4.0992 | 2.8022 | 2.1830 | 1.0987 | 5.9987 | 5.0161 | 5.3237 | 2.6013 | 3.1514 | 3.0925 | 2.5355 | 1.7758 | 1.7738 | H14 | 5.0647 | 4.0992 | 2.8022 | 2.1830 | 1.0987 | 5.9987 | 5.3237 | 5.0161 | 3.1514 | 2.6013 | 2.5355 | 3.0925 | 1.7758 | 1.7738 | H15 | 5.7954 | 4.5613 | 3.4876 | 2.1808 | 1.0973 | 6.5889 | 6.0392 | 6.0392 | 3.7920 | 3.7920 | 2.5212 | 2.5212 | 1.7738 | 1.7738 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.476 | O2 | C1 | H6 | 106.881 | |
O2 | C1 | H7 | 111.498 | O2 | C1 | H8 | 111.498 | |
O2 | C3 | C4 | 108.218 | O2 | C3 | H9 | 110.293 | |
O2 | C3 | H10 | 110.293 | C3 | C4 | C5 | 112.206 | |
C3 | C4 | H11 | 108.343 | C3 | C4 | H12 | 108.343 | |
C4 | C3 | H9 | 110.446 | C4 | C3 | H10 | 110.446 | |
C4 | C5 | H13 | 111.151 | C4 | C5 | H14 | 111.151 | |
C4 | C5 | H15 | 111.064 | C5 | C4 | H11 | 110.449 | |
C5 | C4 | H12 | 110.449 | H6 | C1 | H7 | 109.208 | |
H6 | C1 | H8 | 109.208 | H7 | C1 | H8 | 108.499 | |
H9 | C3 | H10 | 107.154 | H11 | C4 | H12 | 106.871 | |
H13 | C5 | H14 | 107.825 | H13 | C5 | H15 | 107.745 | |
H14 | C5 | H15 | 107.745 |