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 | -304.732752 |
Energy at 298.15K | -304.743967 |
Nuclear repulsion energy | 259.120885 |
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' | 3197 | 3051 | 28.66 | |||
2 | A' | 3174 | 3030 | 20.79 | |||
3 | A' | 3163 | 3019 | 12.42 | |||
4 | A' | 3107 | 2965 | 13.22 | |||
5 | A' | 3038 | 2899 | 79.63 | |||
6 | A' | 2994 | 2858 | 70.96 | |||
7 | A' | 1600 | 1528 | 8.83 | |||
8 | A' | 1583 | 1511 | 1.95 | |||
9 | A' | 1560 | 1489 | 4.40 | |||
10 | A' | 1441 | 1375 | 16.70 | |||
11 | A' | 1342 | 1281 | 2.54 | |||
12 | A' | 1215 | 1160 | 6.11 | |||
13 | A' | 1151 | 1099 | 70.39 | |||
14 | A' | 1104 | 1054 | 49.47 | |||
15 | A' | 992 | 947 | 46.39 | |||
16 | A' | 884 | 844 | 2.68 | |||
17 | A' | 821 | 784 | 9.31 | |||
18 | A' | 621 | 593 | 6.73 | |||
19 | A' | 479 | 458 | 1.53 | |||
20 | A' | 419 | 400 | 13.81 | |||
21 | A' | 271 | 259 | 2.86 | |||
22 | A" | 3165 | 3021 | 31.75 | |||
23 | A" | 3032 | 2894 | 15.89 | |||
24 | A" | 1586 | 1514 | 0.54 | |||
25 | A" | 1483 | 1416 | 6.62 | |||
26 | A" | 1430 | 1365 | 0.81 | |||
27 | A" | 1421 | 1356 | 6.35 | |||
28 | A" | 1340 | 1279 | 0.05 | |||
29 | A" | 1292 | 1233 | 12.36 | |||
30 | A" | 1247 | 1190 | 5.80 | |||
31 | A" | 1049 | 1002 | 5.89 | |||
32 | A" | 1014 | 968 | 76.64 | |||
33 | A" | 946 | 903 | 20.54 | |||
34 | A" | 858 | 819 | 12.52 | |||
35 | A" | 447 | 426 | 9.66 | |||
36 | A" | 251 | 240 | 2.44 |
A | B | C |
---|---|---|
0.15953 | 0.15299 | 0.08793 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.651 | -1.231 | 0.000 |
O2 | 0.013 | -0.786 | 1.217 |
O3 | 0.013 | -0.786 | -1.217 |
C4 | 0.013 | 0.695 | 1.256 |
C5 | 0.013 | 0.695 | -1.256 |
C6 | 0.723 | 1.248 | 0.000 |
H7 | -0.598 | -2.317 | 0.000 |
H8 | -1.696 | -0.876 | 0.000 |
H9 | 0.533 | 0.967 | 2.176 |
H10 | -1.021 | 1.072 | 1.292 |
H11 | 0.533 | 0.967 | -2.176 |
H12 | -1.021 | 1.072 | -1.292 |
H13 | 1.758 | 0.895 | 0.000 |
H14 | 0.708 | 2.344 | 0.000 |
C1 | O2 | O3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4559 | 1.4559 | 2.3933 | 2.3933 | 2.8337 | 1.0879 | 1.1035 | 3.3116 | 2.6664 | 3.3116 | 2.6664 | 3.2127 | 3.8239 | O2 | 1.4559 | 2.4334 | 1.4818 | 2.8822 | 2.4738 | 2.0491 | 2.1001 | 2.0646 | 2.1281 | 3.8541 | 3.2891 | 2.7110 | 3.4289 | O3 | 1.4559 | 2.4334 | 2.8822 | 1.4818 | 2.4738 | 2.0491 | 2.1001 | 3.8541 | 3.2891 | 2.0646 | 2.1281 | 2.7110 | 3.4289 | C4 | 2.3933 | 1.4818 | 2.8822 | 2.5115 | 1.5445 | 3.3206 | 2.6399 | 1.0915 | 1.1018 | 3.4818 | 2.7759 | 2.1587 | 2.1855 | C5 | 2.3933 | 2.8822 | 1.4818 | 2.5115 | 1.5445 | 3.3206 | 2.6399 | 3.4818 | 2.7759 | 1.0915 | 1.1018 | 2.1587 | 2.1855 | C6 | 2.8337 | 2.4738 | 2.4738 | 1.5445 | 1.5445 | 3.8018 | 3.2190 | 2.2026 | 2.1779 | 2.2026 | 2.1779 | 1.0934 | 1.0959 | H7 | 1.0879 | 2.0491 | 2.0491 | 3.3206 | 3.3206 | 3.8018 | 1.8117 | 4.0987 | 3.6519 | 4.0987 | 3.6519 | 3.9836 | 4.8404 | H8 | 1.1035 | 2.1001 | 2.1001 | 2.6399 | 2.6399 | 3.2190 | 1.8117 | 3.6197 | 2.4333 | 3.6197 | 2.4333 | 3.8816 | 4.0184 | H9 | 3.3116 | 2.0646 | 3.8541 | 1.0915 | 3.4818 | 2.2026 | 4.0987 | 3.6197 | 1.7916 | 4.3527 | 3.8026 | 2.4982 | 2.5813 | H10 | 2.6664 | 2.1281 | 3.2891 | 1.1018 | 2.7759 | 2.1779 | 3.6519 | 2.4333 | 1.7916 | 3.8026 | 2.5846 | 3.0701 | 2.5056 | H11 | 3.3116 | 3.8541 | 2.0646 | 3.4818 | 1.0915 | 2.2026 | 4.0987 | 3.6197 | 4.3527 | 3.8026 | 1.7916 | 2.4982 | 2.5813 | H12 | 2.6664 | 3.2891 | 2.1281 | 2.7759 | 1.1018 | 2.1779 | 3.6519 | 2.4333 | 3.8026 | 2.5846 | 1.7916 | 3.0701 | 2.5056 | H13 | 3.2127 | 2.7110 | 2.7110 | 2.1587 | 2.1587 | 1.0934 | 3.9836 | 3.8816 | 2.4982 | 3.0701 | 2.4982 | 3.0701 | 1.7888 | H14 | 3.8239 | 3.4289 | 3.4289 | 2.1855 | 2.1855 | 1.0959 | 4.8404 | 4.0184 | 2.5813 | 2.5056 | 2.5813 | 2.5056 | 1.7888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C4 | 109.110 | C1 | O3 | C5 | 109.110 | |
O2 | C1 | O3 | 113.383 | O2 | C1 | H7 | 106.431 | |
O2 | C1 | H8 | 109.516 | O2 | C4 | C6 | 109.639 | |
O2 | C4 | H9 | 105.698 | O2 | C4 | H10 | 110.036 | |
O3 | C1 | H7 | 106.431 | O3 | C1 | H8 | 109.516 | |
O3 | C5 | C6 | 109.639 | O3 | C5 | H11 | 105.698 | |
O3 | C5 | H12 | 110.036 | C4 | C6 | C5 | 108.793 | |
C4 | C6 | H13 | 108.631 | C4 | C6 | H14 | 110.577 | |
C5 | C6 | H13 | 108.631 | C5 | C6 | H14 | 110.577 | |
C6 | C4 | H9 | 112.214 | C6 | C4 | H10 | 109.640 | |
C6 | C5 | H11 | 112.214 | C6 | C5 | H12 | 109.640 | |
H7 | C1 | H8 | 111.529 | H9 | C4 | H10 | 109.543 | |
H11 | C5 | H12 | 109.543 | H13 | C6 | H14 | 109.582 |