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 | -418.340846 |
Energy at 298.15K | -418.348445 |
Nuclear repulsion energy | 408.157100 |
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' | 4137 | 3734 | 152.44 | |||
2 | A' | 3396 | 3065 | 3.24 | |||
3 | A' | 3393 | 3063 | 5.31 | |||
4 | A' | 3371 | 3043 | 23.97 | |||
5 | A' | 3360 | 3033 | 16.84 | |||
6 | A' | 3345 | 3019 | 1.05 | |||
7 | A' | 2008 | 1813 | 471.46 | |||
8 | A' | 1808 | 1632 | 24.26 | |||
9 | A' | 1783 | 1610 | 5.46 | |||
10 | A' | 1665 | 1503 | 3.92 | |||
11 | A' | 1612 | 1455 | 30.17 | |||
12 | A' | 1517 | 1369 | 196.54 | |||
13 | A' | 1464 | 1321 | 4.48 | |||
14 | A' | 1354 | 1222 | 46.34 | |||
15 | A' | 1329 | 1199 | 223.32 | |||
16 | A' | 1291 | 1165 | 39.14 | |||
17 | A' | 1233 | 1113 | 3.09 | |||
18 | A' | 1215 | 1096 | 63.99 | |||
19 | A' | 1178 | 1063 | 4.49 | |||
20 | A' | 1124 | 1015 | 6.11 | |||
21 | A' | 1092 | 986 | 0.08 | |||
22 | A' | 841 | 759 | 19.80 | |||
23 | A' | 695 | 627 | 65.62 | |||
24 | A' | 676 | 610 | 0.09 | |||
25 | A' | 536 | 484 | 4.90 | |||
26 | A' | 411 | 371 | 6.15 | |||
27 | A' | 235 | 212 | 1.75 | |||
28 | A" | 1137 | 1026 | 0.00 | |||
29 | A" | 1119 | 1010 | 0.04 | |||
30 | A" | 1078 | 973 | 0.94 | |||
31 | A" | 963 | 870 | 0.02 | |||
32 | A" | 907 | 818 | 2.60 | |||
33 | A" | 808 | 729 | 169.09 | |||
34 | A" | 760 | 686 | 2.63 | |||
35 | A" | 631 | 570 | 91.80 | |||
36 | A" | 474 | 428 | 10.40 | |||
37 | A" | 455 | 411 | 0.39 | |||
38 | A" | 175 | 158 | 0.48 | |||
39 | A" | 71 | 64 | 1.39 |
A | B | C |
---|---|---|
0.13206 | 0.04133 | 0.03148 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.217 | 0.000 |
C2 | 1.270 | -0.349 | 0.000 |
C3 | 1.413 | -1.723 | 0.000 |
C4 | 0.289 | -2.535 | 0.000 |
C5 | -0.978 | -1.974 | 0.000 |
C6 | -1.125 | -0.598 | 0.000 |
C7 | -0.104 | 1.700 | 0.000 |
O8 | 0.828 | 2.443 | 0.000 |
O9 | -1.356 | 2.146 | 0.000 |
H10 | 2.127 | 0.297 | 0.000 |
H11 | 2.395 | -2.161 | 0.000 |
H12 | 0.400 | -3.605 | 0.000 |
H13 | -1.848 | -2.606 | 0.000 |
H14 | -2.104 | -0.158 | 0.000 |
H15 | -1.328 | 3.094 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3900 | 2.4008 | 2.7673 | 2.3999 | 1.3897 | 1.4869 | 2.3743 | 2.3581 | 2.1289 | 3.3757 | 3.8431 | 3.3745 | 2.1375 | 3.1682 | C2 | 1.3900 | 1.3823 | 2.3962 | 2.7742 | 2.4081 | 2.4666 | 2.8260 | 3.6221 | 1.0736 | 2.1338 | 3.3704 | 3.8494 | 3.3794 | 4.3124 | C3 | 2.4008 | 1.3823 | 1.3868 | 2.4049 | 2.7771 | 3.7449 | 4.2070 | 4.7587 | 2.1430 | 1.0752 | 2.1369 | 3.3790 | 3.8503 | 5.5425 | C4 | 2.7673 | 2.3962 | 1.3868 | 1.3857 | 2.3983 | 4.2535 | 5.0066 | 4.9618 | 3.3765 | 2.1395 | 1.0759 | 2.1383 | 3.3729 | 5.8562 | C5 | 2.3999 | 2.7742 | 2.4049 | 1.3857 | 1.3840 | 3.7774 | 4.7717 | 4.1378 | 3.8477 | 3.3790 | 2.1356 | 1.0752 | 2.1369 | 5.0798 | C6 | 1.3897 | 2.4081 | 2.7771 | 2.3983 | 1.3840 | 2.5155 | 3.6138 | 2.7540 | 3.3738 | 3.8523 | 3.3720 | 2.1342 | 1.0732 | 3.6972 | C7 | 1.4869 | 2.4666 | 3.7449 | 4.2535 | 3.7774 | 2.5155 | 1.1906 | 1.3296 | 2.6355 | 4.5997 | 5.3293 | 4.6466 | 2.7308 | 1.8548 | O8 | 2.3743 | 2.8260 | 4.2070 | 5.0066 | 4.7717 | 3.6138 | 1.1906 | 2.2037 | 2.5085 | 4.8635 | 6.0626 | 5.7140 | 3.9191 | 2.2518 | O9 | 2.3581 | 3.6221 | 4.7587 | 4.9618 | 4.1378 | 2.7540 | 1.3296 | 2.2037 | 3.9439 | 5.7122 | 6.0136 | 4.7779 | 2.4228 | 0.9477 | H10 | 2.1289 | 1.0736 | 2.1430 | 3.3765 | 3.8477 | 3.3738 | 2.6355 | 2.5085 | 3.9439 | 2.4730 | 4.2672 | 4.9229 | 4.2561 | 4.4453 | H11 | 3.3757 | 2.1338 | 1.0752 | 2.1395 | 3.3790 | 3.8523 | 4.5997 | 4.8635 | 5.7122 | 2.4730 | 2.4625 | 4.2669 | 4.9255 | 6.4403 | H12 | 3.8431 | 3.3704 | 2.1369 | 1.0759 | 2.1356 | 3.3720 | 5.3293 | 6.0626 | 6.0136 | 4.2672 | 2.4625 | 2.4606 | 4.2609 | 6.9180 | H13 | 3.3745 | 3.8494 | 3.3790 | 2.1383 | 1.0752 | 2.1342 | 4.6466 | 5.7140 | 4.7779 | 4.9229 | 4.2669 | 2.4606 | 2.4615 | 5.7234 | H14 | 2.1375 | 3.3794 | 3.8503 | 3.3729 | 2.1369 | 1.0732 | 2.7308 | 3.9191 | 2.4228 | 4.2561 | 4.9255 | 4.2609 | 2.4615 | 3.3430 | H15 | 3.1682 | 4.3124 | 5.5425 | 5.8562 | 5.0798 | 3.6972 | 1.8548 | 2.2518 | 0.9477 | 4.4453 | 6.4403 | 6.9180 | 5.7234 | 3.3430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.991 | C1 | C2 | H10 | 119.003 | |
C1 | C6 | C5 | 119.817 | C1 | C6 | H14 | 119.878 | |
C1 | C7 | O8 | 124.566 | C1 | C7 | O9 | 113.584 | |
C2 | C1 | C6 | 120.061 | C2 | C1 | C7 | 118.013 | |
C2 | C3 | C4 | 119.844 | C2 | C3 | H11 | 120.000 | |
C3 | C2 | H10 | 121.007 | C3 | C4 | C5 | 120.317 | |
C3 | C4 | H12 | 119.856 | C4 | C3 | H11 | 120.157 | |
C4 | C5 | C6 | 119.971 | C4 | C5 | H13 | 120.132 | |
C5 | C4 | H12 | 119.826 | C5 | C6 | H14 | 120.306 | |
C6 | C1 | C7 | 121.926 | C6 | C5 | H13 | 119.898 | |
C7 | O9 | H15 | 107.897 | O8 | C7 | O9 | 121.850 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.180 | |||
2 | C | -0.104 | |||
3 | C | -0.163 | |||
4 | C | -0.127 | |||
5 | C | -0.164 | |||
6 | C | -0.106 | |||
7 | C | 0.808 | |||
8 | O | -0.573 | |||
9 | O | -0.616 | |||
10 | H | 0.197 | |||
11 | H | 0.159 | |||
12 | H | 0.159 | |||
13 | H | 0.158 | |||
14 | H | 0.189 | |||
15 | H | 0.364 |
x | y | z | Total | |
---|---|---|---|---|
-1.339 | -1.696 | 0.000 | 2.161 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.824 | -0.057 | 0.000 |
y | -0.057 | 14.143 | 0.000 |
z | 0.000 | 0.000 | 4.092 |
<r2> | 325.570 |
---|---|
(<r2>)1/2 | 18.044 |