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 | -307.925641 |
Energy at 298.15K | -307.937329 |
HF Energy | -306.981903 |
Nuclear repulsion energy | 266.760149 |
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' | 3211 | 3013 | 21.65 | |||
2 | A' | 3208 | 3010 | 19.44 | |||
3 | A' | 3128 | 2935 | 97.54 | |||
4 | A' | 3114 | 2922 | 4.48 | |||
5 | A' | 3066 | 2877 | 44.54 | |||
6 | A' | 2987 | 2803 | 56.08 | |||
7 | A' | 1574 | 1476 | 2.59 | |||
8 | A' | 1566 | 1470 | 3.97 | |||
9 | A' | 1548 | 1453 | 11.78 | |||
10 | A' | 1533 | 1438 | 2.79 | |||
11 | A' | 1474 | 1383 | 59.93 | |||
12 | A' | 1433 | 1345 | 9.90 | |||
13 | A' | 1311 | 1230 | 22.50 | |||
14 | A' | 1223 | 1148 | 32.92 | |||
15 | A' | 1212 | 1137 | 4.25 | |||
16 | A' | 1174 | 1102 | 5.27 | |||
17 | A' | 1120 | 1051 | 43.38 | |||
18 | A' | 881 | 826 | 7.81 | |||
19 | A' | 550 | 516 | 8.30 | |||
20 | A' | 459 | 431 | 12.85 | |||
21 | A' | 265 | 249 | 3.19 | |||
22 | A' | 188 | 176 | 2.64 | |||
23 | A' | 61 | 57 | 4.45 | |||
24 | A" | 3209 | 3011 | 18.48 | |||
25 | A" | 3192 | 2995 | 31.15 | |||
26 | A" | 3126 | 2933 | 10.80 | |||
27 | A" | 3065 | 2876 | 44.31 | |||
28 | A" | 1574 | 1477 | 8.04 | |||
29 | A" | 1556 | 1460 | 0.01 | |||
30 | A" | 1547 | 1452 | 4.72 | |||
31 | A" | 1536 | 1441 | 0.76 | |||
32 | A" | 1456 | 1366 | 81.51 | |||
33 | A" | 1267 | 1189 | 232.11 | |||
34 | A" | 1216 | 1141 | 60.69 | |||
35 | A" | 1212 | 1137 | 64.28 | |||
36 | A" | 1127 | 1058 | 35.87 | |||
37 | A" | 960 | 901 | 3.27 | |||
38 | A" | 487 | 457 | 1.87 | |||
39 | A" | 363 | 341 | 1.05 | |||
40 | A" | 255 | 239 | 0.01 | |||
41 | A" | 215 | 201 | 0.08 | |||
42 | A" | 38 | 35 | 0.12 |
A | B | C |
---|---|---|
0.22016 | 0.07482 | 0.06266 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.483 | -0.473 | 1.110 |
O2 | -0.483 | -0.473 | -1.110 |
C3 | -0.483 | 0.332 | 2.265 |
C4 | -0.483 | 0.332 | -2.265 |
C5 | 0.132 | 0.119 | 0.000 |
C6 | 1.630 | -0.148 | 0.000 |
H7 | 0.530 | 0.533 | 2.641 |
H8 | 0.530 | 0.533 | -2.641 |
H9 | -1.032 | -0.222 | 3.028 |
H10 | -1.032 | -0.222 | -3.028 |
H11 | -0.988 | 1.293 | 2.091 |
H12 | -0.988 | 1.293 | -2.091 |
H13 | -0.063 | 1.210 | 0.000 |
H14 | 1.782 | -1.230 | 0.000 |
H15 | 2.106 | 0.282 | -0.887 |
H16 | 2.106 | 0.282 | 0.887 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.2192 | 1.4083 | 3.4696 | 1.3998 | 2.4088 | 2.0935 | 4.0129 | 2.0112 | 4.1816 | 2.0826 | 3.6903 | 2.0587 | 2.6336 | 3.3556 | 2.7061 | O2 | 2.2192 | 3.4696 | 1.4083 | 1.3998 | 2.4088 | 4.0129 | 2.0935 | 4.1816 | 2.0112 | 3.6903 | 2.0826 | 2.0587 | 2.6336 | 2.7061 | 3.3556 | C3 | 1.4083 | 3.4696 | 4.5308 | 2.3570 | 3.1351 | 1.0992 | 5.0137 | 1.0911 | 5.3509 | 1.0999 | 4.4899 | 2.4656 | 3.5642 | 4.0798 | 2.9338 | C4 | 3.4696 | 1.4083 | 4.5308 | 2.3570 | 3.1351 | 5.0137 | 1.0992 | 5.3509 | 1.0911 | 4.4899 | 1.0999 | 2.4656 | 3.5642 | 2.9338 | 4.0798 | C5 | 1.3998 | 1.3998 | 2.3570 | 2.3570 | 1.5221 | 2.7025 | 2.7025 | 3.2621 | 3.2621 | 2.6469 | 2.6469 | 1.1078 | 2.1317 | 2.1707 | 2.1707 | C6 | 2.4088 | 2.4088 | 3.1351 | 3.1351 | 1.5221 | 2.9407 | 2.9407 | 4.0327 | 4.0327 | 3.6480 | 3.6480 | 2.1704 | 1.0926 | 1.0946 | 1.0946 | H7 | 2.0935 | 4.0129 | 1.0992 | 5.0137 | 2.7025 | 2.9407 | 5.2813 | 1.7781 | 5.9286 | 1.7850 | 5.0273 | 2.7897 | 3.4132 | 3.8719 | 2.3712 | H8 | 4.0129 | 2.0935 | 5.0137 | 1.0992 | 2.7025 | 2.9407 | 5.2813 | 5.9286 | 1.7781 | 5.0273 | 1.7850 | 2.7897 | 3.4132 | 2.3712 | 3.8719 | H9 | 2.0112 | 4.1816 | 1.0911 | 5.3509 | 3.2621 | 4.0327 | 1.7781 | 5.9286 | 6.0566 | 1.7826 | 5.3393 | 3.4873 | 4.2549 | 5.0430 | 3.8324 | H10 | 4.1816 | 2.0112 | 5.3509 | 1.0911 | 3.2621 | 4.0327 | 5.9286 | 1.7781 | 6.0566 | 5.3393 | 1.7826 | 3.4873 | 4.2549 | 3.8324 | 5.0430 | H11 | 2.0826 | 3.6903 | 1.0999 | 4.4899 | 2.6469 | 3.6480 | 1.7850 | 5.0273 | 1.7826 | 5.3393 | 4.1823 | 2.2884 | 4.2914 | 4.4125 | 3.4715 | H12 | 3.6903 | 2.0826 | 4.4899 | 1.0999 | 2.6469 | 3.6480 | 5.0273 | 1.7850 | 5.3393 | 1.7826 | 4.1823 | 2.2884 | 4.2914 | 3.4715 | 4.4125 | H13 | 2.0587 | 2.0587 | 2.4656 | 2.4656 | 1.1078 | 2.1704 | 2.7897 | 2.7897 | 3.4873 | 3.4873 | 2.2884 | 2.2884 | 3.0589 | 2.5205 | 2.5205 | H14 | 2.6336 | 2.6336 | 3.5642 | 3.5642 | 2.1317 | 1.0926 | 3.4132 | 3.4132 | 4.2549 | 4.2549 | 4.2914 | 4.2914 | 3.0589 | 1.7825 | 1.7825 | H15 | 3.3556 | 2.7061 | 4.0798 | 2.9338 | 2.1707 | 1.0946 | 3.8719 | 2.3712 | 5.0430 | 3.8324 | 4.4125 | 3.4715 | 2.5205 | 1.7825 | 1.7740 | H16 | 2.7061 | 3.3556 | 2.9338 | 4.0798 | 2.1707 | 1.0946 | 2.3712 | 3.8719 | 3.8324 | 5.0430 | 3.4715 | 4.4125 | 2.5205 | 1.7825 | 1.7740 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H7 | 112.631 | O1 | C3 | H9 | 106.466 | |
O1 | C3 | H11 | 111.672 | O1 | C5 | O2 | 104.875 | |
O1 | C5 | C6 | 110.982 | O1 | C5 | H13 | 109.822 | |
O2 | C4 | H8 | 112.631 | O2 | C4 | H10 | 106.466 | |
O2 | C4 | H12 | 111.672 | O2 | C5 | C6 | 110.982 | |
O2 | C5 | H13 | 109.822 | C3 | O1 | C5 | 114.142 | |
C4 | O2 | C5 | 114.142 | C5 | C6 | H14 | 108.108 | |
C5 | C6 | H15 | 111.050 | C5 | C6 | H16 | 111.050 | |
C6 | C5 | H13 | 110.233 | H7 | C3 | H9 | 108.546 | |
H7 | C3 | H11 | 108.524 | H8 | C4 | H10 | 108.546 | |
H8 | C4 | H12 | 108.524 | H9 | C3 | H11 | 108.890 | |
H10 | C4 | H12 | 108.890 | H14 | C6 | H15 | 109.172 | |
H14 | C6 | H16 | 109.172 | H15 | C6 | H16 | 108.258 |