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 | -418.470062 |
Energy at 298.15K | -418.477651 |
Nuclear repulsion energy | 409.140587 |
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' | 4133 | 3755 | 156.96 | |||
2 | A' | 3369 | 3061 | 2.89 | |||
3 | A' | 3366 | 3058 | 3.78 | |||
4 | A' | 3344 | 3038 | 16.55 | |||
5 | A' | 3333 | 3029 | 12.33 | |||
6 | A' | 3317 | 3013 | 0.70 | |||
7 | A' | 1972 | 1792 | 516.33 | |||
8 | A' | 1784 | 1621 | 21.79 | |||
9 | A' | 1759 | 1598 | 4.93 | |||
10 | A' | 1650 | 1500 | 3.60 | |||
11 | A' | 1597 | 1451 | 25.17 | |||
12 | A' | 1495 | 1358 | 172.55 | |||
13 | A' | 1458 | 1325 | 2.66 | |||
14 | A' | 1338 | 1216 | 60.71 | |||
15 | A' | 1315 | 1195 | 206.55 | |||
16 | A' | 1284 | 1167 | 40.51 | |||
17 | A' | 1218 | 1107 | 3.58 | |||
18 | A' | 1195 | 1086 | 73.21 | |||
19 | A' | 1165 | 1058 | 1.90 | |||
20 | A' | 1109 | 1008 | 6.55 | |||
21 | A' | 1065 | 968 | 0.30 | |||
22 | A' | 832 | 756 | 21.31 | |||
23 | A' | 695 | 631 | 60.05 | |||
24 | A' | 670 | 609 | 0.17 | |||
25 | A' | 534 | 485 | 5.00 | |||
26 | A' | 409 | 371 | 4.95 | |||
27 | A' | 234 | 212 | 1.97 | |||
28 | A" | 1129 | 1026 | 0.01 | |||
29 | A" | 1121 | 1018 | 0.02 | |||
30 | A" | 1076 | 977 | 0.80 | |||
31 | A" | 958 | 871 | 0.01 | |||
32 | A" | 914 | 830 | 2.42 | |||
33 | A" | 807 | 733 | 163.15 | |||
34 | A" | 740 | 673 | 2.64 | |||
35 | A" | 616 | 560 | 76.49 | |||
36 | A" | 474 | 431 | 12.86 | |||
37 | A" | 453 | 412 | 0.39 | |||
38 | A" | 175 | 159 | 0.72 | |||
39 | A" | 69 | 63 | 1.50 |
A | B | C |
---|---|---|
0.13287 | 0.04147 | 0.03161 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.217 | 0.000 |
C2 | 1.269 | -0.341 | 0.000 |
C3 | 1.421 | -1.712 | 0.000 |
C4 | 0.304 | -2.528 | 0.000 |
C5 | -0.963 | -1.977 | 0.000 |
C6 | -1.117 | -0.604 | 0.000 |
C7 | -0.115 | 1.699 | 0.000 |
O8 | 0.807 | 2.441 | 0.000 |
O9 | -1.367 | 2.135 | 0.000 |
H10 | 2.123 | 0.307 | 0.000 |
H11 | 2.404 | -2.142 | 0.000 |
H12 | 0.422 | -3.596 | 0.000 |
H13 | -1.828 | -2.612 | 0.000 |
H14 | -2.097 | -0.172 | 0.000 |
H15 | -1.350 | 3.079 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3865 | 2.3953 | 2.7618 | 2.3952 | 1.3858 | 1.4869 | 2.3665 | 2.3555 | 2.1247 | 3.3678 | 3.8354 | 3.3673 | 2.1325 | 3.1646 | C2 | 1.3865 | 1.3790 | 2.3910 | 2.7674 | 2.4007 | 2.4652 | 2.8205 | 3.6165 | 1.0714 | 2.1286 | 3.3631 | 3.8402 | 3.3704 | 4.3076 | C3 | 2.3953 | 1.3790 | 1.3838 | 2.3987 | 2.7692 | 3.7405 | 4.1981 | 4.7506 | 2.1370 | 1.0728 | 2.1324 | 3.3711 | 3.8400 | 5.5342 | C4 | 2.7618 | 2.3910 | 1.3838 | 1.3820 | 2.3923 | 4.2482 | 4.9951 | 4.9537 | 3.3685 | 2.1349 | 1.0736 | 2.1334 | 3.3641 | 5.8462 | C5 | 2.3952 | 2.7674 | 2.3987 | 1.3820 | 1.3813 | 3.7722 | 4.7591 | 4.1314 | 3.8387 | 3.3708 | 2.1306 | 1.0729 | 2.1312 | 5.0702 | C6 | 1.3858 | 2.4007 | 2.7692 | 2.3923 | 1.3813 | 2.5116 | 3.6019 | 2.7503 | 3.3652 | 3.8420 | 3.3643 | 2.1298 | 1.0709 | 3.6902 | C7 | 1.4869 | 2.4652 | 3.7405 | 4.2482 | 3.7722 | 2.5116 | 1.1832 | 1.3257 | 2.6351 | 4.5932 | 5.3218 | 4.6386 | 2.7258 | 1.8519 | O8 | 2.3665 | 2.8205 | 4.1981 | 4.9951 | 4.7591 | 3.6019 | 1.1832 | 2.1949 | 2.5074 | 4.8537 | 6.0491 | 5.6985 | 3.9065 | 2.2489 | O9 | 2.3555 | 3.6165 | 4.7506 | 4.9537 | 4.1314 | 2.7503 | 1.3257 | 2.1949 | 3.9392 | 5.7018 | 6.0033 | 4.7690 | 2.4199 | 0.9440 | H10 | 2.1247 | 1.0714 | 2.1370 | 3.3685 | 3.8387 | 3.3652 | 2.6351 | 2.5074 | 3.9392 | 2.4652 | 4.2569 | 4.9115 | 4.2466 | 4.4432 | H11 | 3.3678 | 2.1286 | 1.0728 | 2.1349 | 3.3708 | 3.8420 | 4.5932 | 4.8537 | 5.7018 | 2.4652 | 2.4575 | 4.2574 | 4.9129 | 6.4303 | H12 | 3.8354 | 3.3631 | 2.1324 | 1.0736 | 2.1306 | 3.3643 | 5.3218 | 6.0491 | 6.0033 | 4.2569 | 2.4575 | 2.4555 | 4.2503 | 6.9056 | H13 | 3.3673 | 3.8402 | 3.3711 | 2.1334 | 1.0729 | 2.1298 | 4.6386 | 5.6985 | 4.7690 | 4.9115 | 4.2574 | 2.4555 | 2.4544 | 5.7106 | H14 | 2.1325 | 3.3704 | 3.8400 | 3.3641 | 2.1312 | 1.0709 | 2.7258 | 3.9065 | 2.4199 | 4.2466 | 4.9129 | 4.2503 | 2.4544 | 3.3357 | H15 | 3.1646 | 4.3076 | 5.5342 | 5.8462 | 5.0702 | 3.6902 | 1.8519 | 2.2489 | 0.9440 | 4.4432 | 6.4303 | 6.9056 | 5.7106 | 3.3357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.027 | C1 | C2 | H10 | 119.081 | |
C1 | C6 | C5 | 119.903 | C1 | C6 | H14 | 119.916 | |
C1 | C7 | O8 | 124.430 | C1 | C7 | O9 | 113.620 | |
C2 | C1 | C6 | 119.987 | C2 | C1 | C7 | 118.131 | |
C2 | C3 | C4 | 119.861 | C2 | C3 | H11 | 119.977 | |
C3 | C2 | H10 | 120.892 | C3 | C4 | C5 | 120.286 | |
C3 | C4 | H12 | 119.869 | C4 | C3 | H11 | 120.162 | |
C4 | C5 | C6 | 119.936 | C4 | C5 | H13 | 120.169 | |
C5 | C4 | H12 | 119.845 | C5 | C6 | H14 | 120.181 | |
C6 | C1 | C7 | 121.882 | C6 | C5 | H13 | 119.895 | |
C7 | O9 | H15 | 108.175 | O8 | C7 | O9 | 121.950 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.381 | |||
2 | C | -0.173 | |||
3 | C | -0.015 | |||
4 | C | -0.176 | |||
5 | C | -0.093 | |||
6 | C | -0.345 | |||
7 | C | 1.173 | |||
8 | O | -0.954 | |||
9 | O | -0.711 | |||
10 | H | 0.148 | |||
11 | H | 0.124 | |||
12 | H | 0.121 | |||
13 | H | 0.123 | |||
14 | H | 0.130 | |||
15 | H | 0.268 |
x | y | z | Total | |
---|---|---|---|---|
-1.354 | -1.792 | 0.000 | 2.246 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.303 | -0.090 | 0.000 |
y | -0.090 | 15.886 | 0.000 |
z | 0.000 | 0.000 | 7.584 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |