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 | D3D | 1A1G |
hartrees | |
---|---|
Energy at 0K | -683.603857 |
Energy at 298.15K | |
HF Energy | -683.603857 |
Nuclear repulsion energy | 834.691470 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 4147 | 3752 | 0.00 | |||
2 | Ag | 4145 | 3750 | 0.00 | |||
3 | Ag | 4145 | 3750 | 0.00 | |||
4 | Ag | 3140 | 2840 | 0.00 | |||
5 | Ag | 3140 | 2840 | 0.00 | |||
6 | Ag | 3136 | 2837 | 0.00 | |||
7 | Ag | 1569 | 1419 | 0.00 | |||
8 | Ag | 1553 | 1404 | 0.00 | |||
9 | Ag | 1553 | 1404 | 0.00 | |||
10 | Ag | 1528 | 1383 | 0.00 | |||
11 | Ag | 1528 | 1383 | 0.00 | |||
12 | Ag | 1434 | 1297 | 0.00 | |||
13 | Ag | 1292 | 1169 | 0.00 | |||
14 | Ag | 1291 | 1168 | 0.00 | |||
15 | Ag | 1288 | 1165 | 0.00 | |||
16 | Ag | 1288 | 1165 | 0.00 | |||
17 | Ag | 1261 | 1140 | 0.00 | |||
18 | Ag | 1261 | 1140 | 0.00 | |||
19 | Ag | 1106 | 1000 | 0.00 | |||
20 | Ag | 1106 | 1000 | 0.00 | |||
21 | Ag | 1096 | 992 | 0.00 | |||
22 | Ag | 698 | 631 | 0.00 | |||
23 | Ag | 474 | 429 | 0.00 | |||
24 | Ag | 442 | 400 | 0.00 | |||
25 | Ag | 442 | 400 | 0.00 | |||
26 | Ag | 413 | 374 | 0.00 | |||
27 | Ag | 413 | 374 | 0.00 | |||
28 | Ag | 313 | 283 | 0.00 | |||
29 | Ag | 313 | 283 | 0.00 | |||
30 | Ag | 128 | 116 | 0.00 | |||
31 | Ag | 78 | 71 | 0.00 | |||
32 | Ag | 78 | 71 | 0.00 | |||
33 | Ag | 62i | 56i | 0.00 | |||
34 | Au | 4146 | 3750 | 52.01 | |||
35 | Au | 4146 | 3750 | 52.01 | |||
36 | Au | 4146 | 3750 | 224.46 | |||
37 | Au | 3171 | 2868 | 216.72 | |||
38 | Au | 3126 | 2827 | 3.80 | |||
39 | Au | 3126 | 2827 | 3.80 | |||
40 | Au | 1562 | 1413 | 9.64 | |||
41 | Au | 1557 | 1408 | 110.37 | |||
42 | Au | 1557 | 1408 | 110.37 | |||
43 | Au | 1494 | 1351 | 0.00 | |||
44 | Au | 1479 | 1338 | 74.86 | |||
45 | Au | 1479 | 1338 | 74.86 | |||
46 | Au | 1362 | 1232 | 0.61 | |||
47 | Au | 1306 | 1182 | 193.37 | |||
48 | Au | 1306 | 1182 | 193.37 | |||
49 | Au | 1241 | 1123 | 32.52 | |||
50 | Au | 1240 | 1122 | 27.17 | |||
51 | Au | 1240 | 1122 | 27.17 | |||
52 | Au | 1129 | 1021 | 0.00 | |||
53 | Au | 1084 | 980 | 298.81 | |||
54 | Au | 1084 | 980 | 298.81 | |||
55 | Au | 681 | 616 | 4.62 | |||
56 | Au | 681 | 616 | 4.62 | |||
57 | Au | 620 | 561 | 0.04 | |||
58 | Au | 348 | 315 | 0.00 | |||
59 | Au | 334 | 302 | 57.03 | |||
60 | Au | 334 | 302 | 57.03 | |||
61 | Au | 259 | 234 | 26.38 | |||
62 | Au | 150 | 136 | 326.28 | |||
63 | Au | 150 | 136 | 326.28 | |||
64 | Au | 76 | 68 | 24.39 | |||
65 | Au | 76 | 68 | 24.39 | |||
66 | Au | 62i | 56i | 0.00 |
A | B | C |
---|---|---|
0.03324 | 0.03324 | 0.01740 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.456 | 0.000 | 0.238 |
C2 | 0.728 | -1.261 | 0.238 |
C3 | 0.728 | 1.261 | 0.238 |
C4 | -0.728 | 1.261 | -0.238 |
C5 | -0.728 | -1.261 | -0.238 |
C6 | 1.456 | 0.000 | -0.238 |
O7 | -2.800 | 0.000 | -0.118 |
O8 | 1.400 | -2.424 | -0.118 |
O9 | 1.400 | 2.424 | -0.118 |
O10 | -1.400 | 2.424 | 0.118 |
O11 | -1.400 | -2.424 | 0.118 |
O12 | 2.800 | 0.000 | 0.118 |
H13 | -1.460 | 0.000 | 1.327 |
H14 | 0.730 | -1.264 | 1.327 |
H15 | 0.730 | 1.264 | 1.327 |
H16 | -0.730 | 1.264 | -1.327 |
H17 | -0.730 | -1.264 | -1.327 |
H18 | 1.460 | 0.000 | -1.327 |
H19 | -2.905 | -0.000 | -1.053 |
H20 | 1.453 | -2.516 | -1.053 |
H21 | 1.453 | 2.516 | -1.053 |
H22 | -1.453 | 2.516 | 1.053 |
H23 | -1.453 | -2.516 | 1.053 |
H24 | 2.905 | 0.000 | 1.053 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | O9 | O10 | O11 | O12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5217 | 2.5217 | 1.5319 | 1.5319 | 2.9506 | 1.3900 | 3.7630 | 3.7630 | 2.4281 | 2.4281 | 4.2571 | 1.0884 | 2.7496 | 2.7496 | 2.1388 | 2.1388 | 3.3091 | 1.9411 | 4.0566 | 4.0566 | 2.6445 | 2.6445 | 4.4364 | C2 | 2.5217 | 2.5217 | 2.9506 | 1.5319 | 1.5319 | 3.7630 | 1.3900 | 3.7630 | 4.2571 | 2.4281 | 2.4281 | 2.7496 | 1.0884 | 2.7496 | 3.3091 | 2.1388 | 2.1388 | 4.0566 | 1.9411 | 4.0566 | 4.4364 | 2.6445 | 2.6445 | C3 | 2.5217 | 2.5217 | 1.5319 | 2.9506 | 1.5319 | 3.7630 | 3.7630 | 1.3900 | 2.4281 | 4.2571 | 2.4281 | 2.7496 | 2.7496 | 1.0884 | 2.1388 | 3.3091 | 2.1388 | 4.0566 | 4.0566 | 1.9411 | 2.6445 | 4.4364 | 2.6445 | C4 | 1.5319 | 2.9506 | 1.5319 | 2.5217 | 2.5217 | 2.4281 | 4.2571 | 2.4281 | 1.3900 | 3.7630 | 3.7630 | 2.1388 | 3.3091 | 2.1388 | 1.0884 | 2.7496 | 2.7496 | 2.6445 | 4.4364 | 2.6445 | 1.9411 | 4.0566 | 4.0566 | C5 | 1.5319 | 1.5319 | 2.9506 | 2.5217 | 2.5217 | 2.4281 | 2.4281 | 4.2571 | 3.7630 | 1.3900 | 3.7630 | 2.1388 | 2.1388 | 3.3091 | 2.7496 | 1.0884 | 2.7496 | 2.6445 | 2.6445 | 4.4364 | 4.0566 | 1.9411 | 4.0566 | C6 | 2.9506 | 1.5319 | 1.5319 | 2.5217 | 2.5217 | 4.2571 | 2.4281 | 2.4281 | 3.7630 | 3.7630 | 1.3900 | 3.3091 | 2.1388 | 2.1388 | 2.7496 | 2.7496 | 1.0884 | 4.4364 | 2.6445 | 2.6445 | 4.0566 | 4.0566 | 1.9411 | O7 | 1.3900 | 3.7630 | 3.7630 | 2.4281 | 2.4281 | 4.2571 | 4.8489 | 4.8489 | 2.8095 | 2.8095 | 5.6040 | 1.9704 | 4.0177 | 4.0177 | 2.7097 | 2.7097 | 4.4274 | 0.9410 | 5.0283 | 5.0283 | 3.0847 | 3.0847 | 5.8235 | O8 | 3.7630 | 1.3900 | 3.7630 | 4.2571 | 2.4281 | 2.4281 | 4.8489 | 4.8489 | 5.6040 | 2.8095 | 2.8095 | 4.0177 | 1.9704 | 4.0177 | 4.4274 | 2.7097 | 2.7097 | 5.0283 | 0.9410 | 5.0283 | 5.8235 | 3.0847 | 3.0847 | O9 | 3.7630 | 3.7630 | 1.3900 | 2.4281 | 4.2571 | 2.4281 | 4.8489 | 4.8489 | 2.8095 | 5.6040 | 2.8095 | 4.0177 | 4.0177 | 1.9704 | 2.7097 | 4.4274 | 2.7097 | 5.0283 | 5.0283 | 0.9410 | 3.0847 | 5.8235 | 3.0847 | O10 | 2.4281 | 4.2571 | 2.4281 | 1.3900 | 3.7630 | 3.7630 | 2.8095 | 5.6040 | 2.8095 | 4.8489 | 4.8489 | 2.7097 | 4.4274 | 2.7097 | 1.9704 | 4.0177 | 4.0177 | 3.0847 | 5.8235 | 3.0847 | 0.9410 | 5.0283 | 5.0283 | O11 | 2.4281 | 2.4281 | 4.2571 | 3.7630 | 1.3900 | 3.7630 | 2.8095 | 2.8095 | 5.6040 | 4.8489 | 4.8489 | 2.7097 | 2.7097 | 4.4274 | 4.0177 | 1.9704 | 4.0177 | 3.0847 | 3.0847 | 5.8235 | 5.0283 | 0.9410 | 5.0283 | O12 | 4.2571 | 2.4281 | 2.4281 | 3.7630 | 3.7630 | 1.3900 | 5.6040 | 2.8095 | 2.8095 | 4.8489 | 4.8489 | 4.4274 | 2.7097 | 2.7097 | 4.0177 | 4.0177 | 1.9704 | 5.8235 | 3.0847 | 3.0847 | 5.0283 | 5.0283 | 0.9410 | H13 | 1.0884 | 2.7496 | 2.7496 | 2.1388 | 2.1388 | 3.3091 | 1.9704 | 4.0177 | 4.0177 | 2.7097 | 2.7097 | 4.4274 | 2.5283 | 2.5283 | 3.0284 | 3.0284 | 3.9451 | 2.7844 | 4.5248 | 4.5248 | 2.5307 | 2.5307 | 4.3733 | H14 | 2.7496 | 1.0884 | 2.7496 | 3.3091 | 2.1388 | 2.1388 | 4.0177 | 1.9704 | 4.0177 | 4.4274 | 2.7097 | 2.7097 | 2.5283 | 2.5283 | 3.9450 | 3.0284 | 3.0284 | 4.5248 | 2.7844 | 4.5248 | 4.3733 | 2.5307 | 2.5307 | H15 | 2.7496 | 2.7496 | 1.0884 | 2.1388 | 3.3091 | 2.1388 | 4.0177 | 4.0177 | 1.9704 | 2.7097 | 4.4274 | 2.7097 | 2.5283 | 2.5283 | 3.0284 | 3.9450 | 3.0284 | 4.5248 | 4.5248 | 2.7844 | 2.5307 | 4.3733 | 2.5307 | H16 | 2.1388 | 3.3091 | 2.1388 | 1.0884 | 2.7496 | 2.7496 | 2.7097 | 4.4274 | 2.7097 | 1.9704 | 4.0177 | 4.0177 | 3.0284 | 3.9450 | 3.0284 | 2.5283 | 2.5283 | 2.5307 | 4.3733 | 2.5307 | 2.7844 | 4.5248 | 4.5248 | H17 | 2.1388 | 2.1388 | 3.3091 | 2.7496 | 1.0884 | 2.7496 | 2.7097 | 2.7097 | 4.4274 | 4.0177 | 1.9704 | 4.0177 | 3.0284 | 3.0284 | 3.9450 | 2.5283 | 2.5283 | 2.5307 | 2.5307 | 4.3733 | 4.5248 | 2.7844 | 4.5248 | H18 | 3.3091 | 2.1388 | 2.1388 | 2.7496 | 2.7496 | 1.0884 | 4.4274 | 2.7097 | 2.7097 | 4.0177 | 4.0177 | 1.9704 | 3.9451 | 3.0284 | 3.0284 | 2.5283 | 2.5283 | 4.3733 | 2.5307 | 2.5307 | 4.5248 | 4.5248 | 2.7844 | H19 | 1.9411 | 4.0566 | 4.0566 | 2.6445 | 2.6445 | 4.4364 | 0.9410 | 5.0283 | 5.0283 | 3.0847 | 3.0847 | 5.8235 | 2.7844 | 4.5248 | 4.5248 | 2.5307 | 2.5307 | 4.3733 | 5.0317 | 5.0317 | 3.5883 | 3.5883 | 6.1801 | H20 | 4.0566 | 1.9411 | 4.0566 | 4.4364 | 2.6445 | 2.6445 | 5.0283 | 0.9410 | 5.0283 | 5.8235 | 3.0847 | 3.0847 | 4.5248 | 2.7844 | 4.5248 | 4.3733 | 2.5307 | 2.5307 | 5.0317 | 5.0317 | 6.1801 | 3.5883 | 3.5883 | H21 | 4.0566 | 4.0566 | 1.9411 | 2.6445 | 4.4364 | 2.6445 | 5.0283 | 5.0283 | 0.9410 | 3.0847 | 5.8235 | 3.0847 | 4.5248 | 4.5248 | 2.7844 | 2.5307 | 4.3733 | 2.5307 | 5.0317 | 5.0317 | 3.5883 | 6.1801 | 3.5883 | H22 | 2.6445 | 4.4364 | 2.6445 | 1.9411 | 4.0566 | 4.0566 | 3.0847 | 5.8235 | 3.0847 | 0.9410 | 5.0283 | 5.0283 | 2.5307 | 4.3733 | 2.5307 | 2.7844 | 4.5248 | 4.5248 | 3.5883 | 6.1801 | 3.5883 | 5.0317 | 5.0317 | H23 | 2.6445 | 2.6445 | 4.4364 | 4.0566 | 1.9411 | 4.0566 | 3.0847 | 3.0847 | 5.8235 | 5.0283 | 0.9410 | 5.0283 | 2.5307 | 2.5307 | 4.3733 | 4.5248 | 2.7844 | 4.5248 | 3.5883 | 3.5883 | 6.1801 | 5.0317 | 5.0317 | H24 | 4.4364 | 2.6445 | 2.6445 | 4.0566 | 4.0566 | 1.9411 | 5.8235 | 3.0847 | 3.0847 | 5.0283 | 5.0283 | 0.9410 | 4.3733 | 2.5307 | 2.5307 | 4.5248 | 4.5248 | 2.7844 | 6.1801 | 3.5883 | 3.5883 | 5.0317 | 5.0317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 110.784 | C1 | C4 | O10 | 112.306 | |
C1 | C4 | H16 | 108.224 | C1 | C5 | C2 | 110.784 | |
C1 | C5 | O11 | 112.306 | C1 | C5 | H17 | 108.224 | |
C1 | O7 | H19 | 111.292 | C2 | C5 | O11 | 112.306 | |
C2 | C5 | H17 | 108.224 | C2 | C6 | C3 | 110.783 | |
C2 | C6 | O12 | 112.306 | C2 | C6 | H18 | 108.224 | |
C2 | O8 | H20 | 111.292 | C3 | C4 | O10 | 112.306 | |
C3 | C4 | H16 | 108.224 | C3 | C6 | O12 | 112.306 | |
C3 | C6 | H18 | 108.224 | C3 | O9 | H21 | 111.292 | |
C4 | C1 | C5 | 110.783 | C4 | C1 | O7 | 112.306 | |
C4 | C1 | H13 | 108.224 | C4 | C3 | C6 | 110.784 | |
C4 | C3 | O9 | 112.306 | C4 | C3 | H15 | 108.224 | |
C4 | O10 | H22 | 111.292 | C5 | C1 | O7 | 112.306 | |
C5 | C1 | H13 | 108.224 | C5 | C2 | C6 | 110.784 | |
C5 | C2 | O8 | 112.306 | C5 | C2 | H14 | 108.224 | |
C5 | O11 | H23 | 111.292 | C6 | C2 | O8 | 112.306 | |
C6 | C2 | H14 | 108.224 | C6 | C3 | O9 | 112.306 | |
C6 | C3 | H15 | 108.224 | C6 | O12 | H24 | 111.292 | |
O7 | C1 | H13 | 104.655 | O8 | C2 | H14 | 104.655 | |
O9 | C3 | H15 | 104.655 | O10 | C4 | H16 | 104.655 | |
O11 | C5 | H17 | 104.655 | O12 | C6 | H18 | 104.655 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.555 | |||
2 | C | 0.555 | |||
3 | C | 0.555 | |||
4 | C | 0.555 | |||
5 | C | 0.555 | |||
6 | C | 0.555 | |||
7 | O | -0.869 | |||
8 | O | -0.869 | |||
9 | O | -0.869 | |||
10 | O | -0.869 | |||
11 | O | -0.869 | |||
12 | O | -0.869 | |||
13 | H | 0.623 | |||
14 | H | 0.623 | |||
15 | H | 0.623 | |||
16 | H | 0.623 | |||
17 | H | 0.623 | |||
18 | H | 0.623 | |||
19 | H | -0.309 | |||
20 | H | -0.309 | |||
21 | H | -0.309 | |||
22 | H | -0.309 | |||
23 | H | -0.309 | |||
24 | H | -0.309 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.517 | 0.000 | 0.000 |
y | 0.000 | 13.517 | 0.000 |
z | 0.000 | 0.000 | 11.671 |
<r2> | 583.319 |
---|---|
(<r2>)1/2 | 24.152 |