Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.657912 |
Energy at 298.15K | |
HF Energy | -232.139202 |
Nuclear repulsion energy | 189.459018 |
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' | 3261 | 3012 | 35.18 | |||
2 | A' | 3241 | 2994 | 33.85 | |||
3 | A' | 3177 | 2934 | 21.06 | |||
4 | A' | 3159 | 2918 | 28.01 | |||
5 | A' | 3121 | 2883 | 64.25 | |||
6 | A' | 3094 | 2858 | 33.82 | |||
7 | A' | 1633 | 1509 | 1.51 | |||
8 | A' | 1607 | 1484 | 9.40 | |||
9 | A' | 1605 | 1483 | 4.12 | |||
10 | A' | 1592 | 1470 | 1.28 | |||
11 | A' | 1578 | 1458 | 0.42 | |||
12 | A' | 1530 | 1413 | 26.75 | |||
13 | A' | 1516 | 1400 | 6.44 | |||
14 | A' | 1419 | 1311 | 4.88 | |||
15 | A' | 1317 | 1217 | 79.85 | |||
16 | A' | 1259 | 1163 | 113.13 | |||
17 | A' | 1196 | 1105 | 7.83 | |||
18 | A' | 1124 | 1038 | 3.93 | |||
19 | A' | 1054 | 974 | 24.16 | |||
20 | A' | 962 | 888 | 5.62 | |||
21 | A' | 460 | 425 | 0.80 | |||
22 | A' | 430 | 397 | 3.32 | |||
23 | A' | 203 | 187 | 1.71 | |||
24 | A" | 3237 | 2990 | 67.09 | |||
25 | A" | 3214 | 2969 | 1.18 | |||
26 | A" | 3175 | 2933 | 65.45 | |||
27 | A" | 3128 | 2890 | 55.94 | |||
28 | A" | 1598 | 1476 | 6.84 | |||
29 | A" | 1590 | 1468 | 5.15 | |||
30 | A" | 1394 | 1288 | 0.12 | |||
31 | A" | 1349 | 1246 | 1.91 | |||
32 | A" | 1275 | 1178 | 6.70 | |||
33 | A" | 1241 | 1146 | 0.56 | |||
34 | A" | 954 | 882 | 1.94 | |||
35 | A" | 804 | 743 | 1.03 | |||
36 | A" | 253 | 234 | 2.22 | |||
37 | A" | 243 | 225 | 2.73 | |||
38 | A" | 122 | 113 | 2.07 | |||
39 | A" | 107 | 99 | 1.96 |
A | B | C |
---|---|---|
0.67808 | 0.07117 | 0.06765 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.319 | 0.632 | 0.000 |
O2 | -1.260 | -0.285 | 0.000 |
C3 | 0.000 | 0.336 | 0.000 |
C4 | 1.068 | -0.737 | 0.000 |
C5 | 2.476 | -0.153 | 0.000 |
H6 | -3.243 | 0.061 | 0.000 |
H7 | -2.297 | 1.271 | 0.887 |
H8 | -2.297 | 1.271 | -0.887 |
H9 | 0.105 | 0.979 | 0.882 |
H10 | 0.105 | 0.979 | -0.882 |
H11 | 0.920 | -1.370 | -0.875 |
H12 | 0.920 | -1.370 | 0.875 |
H13 | 2.647 | 0.466 | 0.881 |
H14 | 2.647 | 0.466 | -0.881 |
H15 | 3.226 | -0.942 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4011 | 2.3383 | 3.6541 | 4.8592 | 1.0862 | 1.0938 | 1.0938 | 2.6032 | 2.6032 | 3.9075 | 3.9075 | 5.0462 | 5.0462 | 5.7646 | O2 | 1.4011 | 1.4048 | 2.3720 | 3.7381 | 2.0129 | 2.0696 | 2.0696 | 2.0590 | 2.0590 | 2.5876 | 2.5876 | 4.0743 | 4.0743 | 4.5340 | C3 | 2.3383 | 1.4048 | 1.5145 | 2.5238 | 3.2548 | 2.6337 | 2.6337 | 1.0968 | 1.0968 | 2.1268 | 2.1268 | 2.7922 | 2.7922 | 3.4701 | C4 | 3.6541 | 2.3720 | 1.5145 | 1.5237 | 4.3847 | 4.0181 | 4.0181 | 2.1571 | 2.1571 | 1.0898 | 1.0898 | 2.1710 | 2.1710 | 2.1674 | C5 | 4.8592 | 3.7381 | 2.5238 | 1.5237 | 5.7229 | 5.0590 | 5.0590 | 2.7717 | 2.7717 | 2.1600 | 2.1600 | 1.0900 | 1.0900 | 1.0885 | H6 | 1.0862 | 2.0129 | 3.2548 | 4.3847 | 5.7229 | 1.7746 | 1.7746 | 3.5822 | 3.5822 | 4.4882 | 4.4882 | 5.9689 | 5.9689 | 6.5464 | H7 | 1.0938 | 2.0696 | 2.6337 | 4.0181 | 5.0590 | 1.7746 | 1.7745 | 2.4193 | 2.9973 | 4.5199 | 4.1623 | 5.0084 | 5.3112 | 6.0156 | H8 | 1.0938 | 2.0696 | 2.6337 | 4.0181 | 5.0590 | 1.7746 | 1.7745 | 2.9973 | 2.4193 | 4.1623 | 4.5199 | 5.3112 | 5.0084 | 6.0156 | H9 | 2.6032 | 2.0590 | 1.0968 | 2.1571 | 2.7717 | 3.5822 | 2.4193 | 2.9973 | 1.7645 | 3.0448 | 2.4868 | 2.5930 | 3.1354 | 3.7698 | H10 | 2.6032 | 2.0590 | 1.0968 | 2.1571 | 2.7717 | 3.5822 | 2.9973 | 2.4193 | 1.7645 | 2.4868 | 3.0448 | 3.1354 | 2.5930 | 3.7698 | H11 | 3.9075 | 2.5876 | 2.1268 | 1.0898 | 2.1600 | 4.4882 | 4.5199 | 4.1623 | 3.0448 | 2.4868 | 1.7495 | 3.0712 | 2.5202 | 2.5032 | H12 | 3.9075 | 2.5876 | 2.1268 | 1.0898 | 2.1600 | 4.4882 | 4.1623 | 4.5199 | 2.4868 | 3.0448 | 1.7495 | 2.5202 | 3.0712 | 2.5032 | H13 | 5.0462 | 4.0743 | 2.7922 | 2.1710 | 1.0900 | 5.9689 | 5.0084 | 5.3112 | 2.5930 | 3.1354 | 3.0712 | 2.5202 | 1.7611 | 1.7589 | H14 | 5.0462 | 4.0743 | 2.7922 | 2.1710 | 1.0900 | 5.9689 | 5.3112 | 5.0084 | 3.1354 | 2.5930 | 2.5202 | 3.0712 | 1.7611 | 1.7589 | H15 | 5.7646 | 4.5340 | 3.4701 | 2.1674 | 1.0885 | 6.5464 | 6.0156 | 6.0156 | 3.7698 | 3.7698 | 2.5032 | 2.5032 | 1.7589 | 1.7589 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 112.892 | O2 | C1 | H6 | 107.376 | |
O2 | C1 | H7 | 111.511 | O2 | C1 | H8 | 111.511 | |
O2 | C3 | C4 | 108.628 | O2 | C3 | H9 | 110.183 | |
O2 | C3 | H10 | 110.183 | C3 | C4 | C5 | 112.337 | |
C3 | C4 | H11 | 108.396 | C3 | C4 | H12 | 108.396 | |
C4 | C3 | H9 | 110.372 | C4 | C3 | H10 | 110.372 | |
C4 | C5 | H13 | 111.247 | C4 | C5 | H14 | 111.247 | |
C4 | C5 | H15 | 111.041 | C5 | C4 | H11 | 110.376 | |
C5 | C4 | H12 | 110.376 | H6 | C1 | H7 | 108.985 | |
H6 | C1 | H8 | 108.985 | H7 | C1 | H8 | 108.415 | |
H9 | C3 | H10 | 107.104 | H11 | C4 | H12 | 106.772 | |
H13 | C5 | H14 | 107.772 | H13 | C5 | H15 | 107.681 | |
H14 | C5 | H15 | 107.681 |