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 | -232.168897 |
Energy at 298.15K | |
HF Energy | -232.186718 |
Nuclear repulsion energy | 189.083632 |
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' | 3176 | 3176 | 31.59 | |||
2 | A' | 3156 | 3156 | 32.68 | |||
3 | A' | 3093 | 3093 | 24.46 | |||
4 | A' | 3072 | 3072 | 26.04 | |||
5 | A' | 3030 | 3030 | 65.25 | |||
6 | A' | 3006 | 3006 | 37.16 | |||
7 | A' | 1575 | 1575 | 4.18 | |||
8 | A' | 1551 | 1551 | 12.30 | |||
9 | A' | 1547 | 1547 | 5.53 | |||
10 | A' | 1533 | 1533 | 2.44 | |||
11 | A' | 1526 | 1526 | 0.12 | |||
12 | A' | 1479 | 1479 | 19.99 | |||
13 | A' | 1460 | 1460 | 6.30 | |||
14 | A' | 1369 | 1369 | 2.04 | |||
15 | A' | 1278 | 1278 | 60.35 | |||
16 | A' | 1222 | 1222 | 109.27 | |||
17 | A' | 1159 | 1159 | 7.89 | |||
18 | A' | 1097 | 1097 | 4.91 | |||
19 | A' | 1032 | 1032 | 22.29 | |||
20 | A' | 933 | 933 | 6.18 | |||
21 | A' | 456 | 456 | 0.60 | |||
22 | A' | 423 | 423 | 3.29 | |||
23 | A' | 198 | 198 | 1.56 | |||
24 | A" | 3152 | 3152 | 65.36 | |||
25 | A" | 3129 | 3129 | 0.34 | |||
26 | A" | 3084 | 3084 | 61.90 | |||
27 | A" | 3040 | 3040 | 59.48 | |||
28 | A" | 1541 | 1541 | 9.41 | |||
29 | A" | 1530 | 1530 | 8.56 | |||
30 | A" | 1353 | 1353 | 0.39 | |||
31 | A" | 1308 | 1308 | 2.08 | |||
32 | A" | 1234 | 1234 | 6.31 | |||
33 | A" | 1204 | 1204 | 0.28 | |||
34 | A" | 924 | 924 | 2.32 | |||
35 | A" | 778 | 778 | 1.26 | |||
36 | A" | 247 | 247 | 3.02 | |||
37 | A" | 235 | 235 | 1.55 | |||
38 | A" | 114 | 114 | 1.22 | |||
39 | A" | 102 | 102 | 2.20 |
A | B | C |
---|---|---|
0.66684 | 0.07117 | 0.06757 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.300 | 0.685 | 0.000 |
O2 | -1.272 | -0.271 | 0.000 |
C3 | 0.000 | 0.329 | 0.000 |
C4 | 1.056 | -0.762 | 0.000 |
C5 | 2.474 | -0.192 | 0.000 |
H6 | -3.247 | 0.145 | 0.000 |
H7 | -2.254 | 1.325 | 0.891 |
H8 | -2.254 | 1.325 | -0.891 |
H9 | 0.117 | 0.972 | 0.888 |
H10 | 0.117 | 0.972 | -0.888 |
H11 | 0.897 | -1.394 | -0.879 |
H12 | 0.897 | -1.394 | 0.879 |
H13 | 2.652 | 0.428 | 0.884 |
H14 | 2.652 | 0.428 | -0.884 |
H15 | 3.220 | -0.991 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4040 | 2.3276 | 3.6550 | 4.8543 | 1.0901 | 1.0988 | 1.0988 | 2.5913 | 2.5913 | 3.9142 | 3.9142 | 5.0371 | 5.0371 | 5.7690 | O2 | 1.4040 | 1.4069 | 2.3795 | 3.7474 | 2.0181 | 2.0756 | 2.0756 | 2.0652 | 2.0652 | 2.5964 | 2.5964 | 4.0831 | 4.0831 | 4.5496 | C3 | 2.3276 | 1.4069 | 1.5185 | 2.5284 | 3.2523 | 2.6205 | 2.6205 | 1.1024 | 1.1024 | 2.1326 | 2.1326 | 2.7972 | 2.7972 | 3.4799 | C4 | 3.6550 | 2.3795 | 1.5185 | 1.5284 | 4.3977 | 4.0135 | 4.0135 | 2.1625 | 2.1625 | 1.0946 | 1.0946 | 2.1783 | 2.1783 | 2.1760 | C5 | 4.8543 | 3.7474 | 2.5284 | 1.5284 | 5.7312 | 5.0449 | 5.0449 | 2.7745 | 2.7745 | 2.1692 | 2.1692 | 1.0944 | 1.0944 | 1.0927 | H6 | 1.0901 | 2.0181 | 3.2523 | 4.3977 | 5.7312 | 1.7822 | 1.7822 | 3.5766 | 3.5766 | 4.5075 | 4.5075 | 5.9717 | 5.9717 | 6.5660 | H7 | 1.0988 | 2.0756 | 2.6205 | 4.0135 | 5.0449 | 1.7822 | 1.7829 | 2.3973 | 2.9854 | 4.5235 | 4.1626 | 4.9872 | 5.2938 | 6.0101 | H8 | 1.0988 | 2.0756 | 2.6205 | 4.0135 | 5.0449 | 1.7822 | 1.7829 | 2.9854 | 2.3973 | 4.1626 | 4.5235 | 5.2938 | 4.9872 | 6.0101 | H9 | 2.5913 | 2.0652 | 1.1024 | 2.1625 | 2.7745 | 3.5766 | 2.3973 | 2.9854 | 1.7756 | 3.0546 | 2.4916 | 2.5925 | 3.1401 | 3.7771 | H10 | 2.5913 | 2.0652 | 1.1024 | 2.1625 | 2.7745 | 3.5766 | 2.9854 | 2.3973 | 1.7756 | 2.4916 | 3.0546 | 3.1401 | 2.5925 | 3.7771 | H11 | 3.9142 | 2.5964 | 2.1326 | 1.0946 | 2.1692 | 4.5075 | 4.5235 | 4.1626 | 3.0546 | 2.4916 | 1.7586 | 3.0838 | 2.5299 | 2.5163 | H12 | 3.9142 | 2.5964 | 2.1326 | 1.0946 | 2.1692 | 4.5075 | 4.1626 | 4.5235 | 2.4916 | 3.0546 | 1.7586 | 2.5299 | 3.0838 | 2.5163 | H13 | 5.0371 | 4.0831 | 2.7972 | 2.1783 | 1.0944 | 5.9717 | 4.9872 | 5.2938 | 2.5925 | 3.1401 | 3.0838 | 2.5299 | 1.7680 | 1.7654 | H14 | 5.0371 | 4.0831 | 2.7972 | 2.1783 | 1.0944 | 5.9717 | 5.2938 | 4.9872 | 3.1401 | 2.5925 | 2.5299 | 3.0838 | 1.7680 | 1.7654 | H15 | 5.7690 | 4.5496 | 3.4799 | 2.1760 | 1.0927 | 6.5660 | 6.0101 | 6.0101 | 3.7771 | 3.7771 | 2.5163 | 2.5163 | 1.7654 | 1.7654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.806 | O2 | C1 | H6 | 107.358 | |
O2 | C1 | H7 | 111.479 | O2 | C1 | H8 | 111.479 | |
O2 | C3 | C4 | 108.804 | O2 | C3 | H9 | 110.188 | |
O2 | C3 | H10 | 110.188 | C3 | C4 | C5 | 112.165 | |
C3 | C4 | H11 | 108.309 | C3 | C4 | H12 | 108.309 | |
C4 | C3 | H9 | 110.188 | C4 | C3 | H10 | 110.188 | |
C4 | C5 | H13 | 111.231 | C4 | C5 | H14 | 111.231 | |
C4 | C5 | H15 | 111.150 | C5 | C4 | H11 | 110.491 | |
C5 | C4 | H12 | 110.491 | H6 | C1 | H7 | 109.010 | |
H6 | C1 | H8 | 109.010 | H7 | C1 | H8 | 108.449 | |
H9 | C3 | H10 | 107.278 | H11 | C4 | H12 | 106.894 | |
H13 | C5 | H14 | 107.762 | H13 | C5 | H15 | 107.646 | |
H14 | C5 | H15 | 107.646 |