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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -234.517622 |
Energy at 298.15K | -234.526519 |
Nuclear repulsion energy | 206.180453 |
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 | 3133 | 2998 | 34.28 | |||
2 | A | 3114 | 2980 | 12.72 | |||
3 | A | 3065 | 2932 | 29.38 | |||
4 | A | 3052 | 2919 | 28.26 | |||
5 | A | 3045 | 2913 | 39.34 | |||
6 | A | 3028 | 2897 | 23.47 | |||
7 | A | 2378 | 2275 | 0.02 | |||
8 | A | 1532 | 1466 | 5.20 | |||
9 | A | 1517 | 1452 | 0.64 | |||
10 | A | 1504 | 1439 | 6.78 | |||
11 | A | 1499 | 1434 | 1.29 | |||
12 | A | 1438 | 1375 | 3.87 | |||
13 | A | 1437 | 1375 | 2.53 | |||
14 | A | 1401 | 1341 | 2.80 | |||
15 | A | 1317 | 1260 | 12.65 | |||
16 | A | 1186 | 1135 | 0.29 | |||
17 | A | 1123 | 1075 | 3.60 | |||
18 | A | 1063 | 1017 | 1.47 | |||
19 | A | 1062 | 1016 | 0.88 | |||
20 | A | 908 | 868 | 3.46 | |||
21 | A | 778 | 745 | 0.27 | |||
22 | A | 487 | 466 | 1.27 | |||
23 | A | 338 | 323 | 0.27 | |||
24 | A | 277 | 265 | 5.66 | |||
25 | A | 102 | 98 | 1.47 | |||
26 | A | 3128 | 2993 | 61.35 | |||
27 | A | 3114 | 2980 | 12.66 | |||
28 | A | 3102 | 2968 | 4.34 | |||
29 | A | 3061 | 2928 | 9.53 | |||
30 | A | 1525 | 1459 | 7.88 | |||
31 | A | 1504 | 1439 | 6.37 | |||
32 | A | 1335 | 1278 | 0.02 | |||
33 | A | 1270 | 1215 | 0.14 | |||
34 | A | 1132 | 1083 | 0.60 | |||
35 | A | 1062 | 1016 | 1.77 | |||
36 | A | 880 | 842 | 0.56 | |||
37 | A | 748 | 716 | 3.49 | |||
38 | A | 377 | 361 | 0.00 | |||
39 | A | 246 | 235 | 0.10 | |||
40 | A | 221 | 212 | 8.00 | |||
41 | A | 84 | 81 | 0.31 | |||
42 | A | 18 | 18 | 0.00 |
A | B | C |
---|---|---|
0.59905 | 0.03986 | 0.03844 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.225 | -2.826 | 0.000 |
C2 | -1.734 | 2.856 | 0.000 |
C3 | 0.932 | -0.298 | 0.000 |
C4 | 0.000 | 0.828 | 0.000 |
C5 | 0.232 | -1.668 | 0.000 |
C6 | -0.789 | 1.746 | 0.000 |
H7 | 0.707 | -3.792 | 0.000 |
H8 | -2.771 | 2.496 | 0.000 |
H9 | 1.872 | -2.797 | 0.885 |
H10 | 1.872 | -2.797 | -0.885 |
H11 | -0.423 | -1.731 | -0.878 |
H12 | -0.423 | -1.731 | 0.878 |
H13 | 1.592 | -0.229 | -0.877 |
H14 | 1.592 | -0.229 | 0.877 |
H15 | -1.604 | 3.491 | 0.885 |
H16 | -1.604 | 3.491 | -0.885 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 6.4062 | 2.5456 | 3.8538 | 1.5257 | 4.9960 | 1.0956 | 6.6554 | 1.0970 | 1.0970 | 2.1643 | 2.1643 | 2.7662 | 2.7662 | 6.9778 | 6.9778 | C2 | 6.4062 | 4.1292 | 2.6683 | 4.9321 | 1.4576 | 7.0813 | 1.0969 | 6.7631 | 6.7631 | 4.8504 | 4.8504 | 4.6200 | 4.6200 | 1.0969 | 1.0969 | C3 | 2.5456 | 4.1292 | 1.4610 | 1.5382 | 2.6716 | 3.5013 | 4.6384 | 2.8131 | 2.8131 | 2.1584 | 2.1584 | 1.1000 | 1.1000 | 4.6439 | 4.6439 | C4 | 3.8538 | 2.6683 | 1.4610 | 2.5060 | 1.2107 | 4.6732 | 3.2344 | 4.1744 | 4.1744 | 2.7378 | 2.7378 | 2.1022 | 2.1022 | 3.2323 | 3.2323 | C5 | 1.5257 | 4.9321 | 1.5382 | 2.5060 | 3.5628 | 2.1765 | 5.1337 | 2.1791 | 2.1791 | 1.0970 | 1.0970 | 2.1652 | 2.1652 | 5.5464 | 5.5464 | C6 | 4.9960 | 1.4576 | 2.6716 | 1.2107 | 3.5628 | 5.7360 | 2.1188 | 5.3387 | 5.3387 | 3.6044 | 3.6044 | 3.2152 | 3.2152 | 2.1194 | 2.1194 | H7 | 1.0956 | 7.0813 | 3.5013 | 4.6732 | 2.1765 | 5.7360 | 7.1856 | 1.7696 | 1.7696 | 2.5087 | 2.5087 | 3.7746 | 3.7746 | 7.6913 | 7.6913 | H8 | 6.6554 | 1.0969 | 4.6384 | 3.2344 | 5.1337 | 2.1188 | 7.1856 | 7.0963 | 7.0963 | 4.9147 | 4.9147 | 5.2179 | 5.2179 | 1.7696 | 1.7696 | H9 | 1.0970 | 6.7631 | 2.8131 | 4.1744 | 2.1791 | 5.3387 | 1.7696 | 7.0963 | 1.7699 | 3.0839 | 2.5303 | 3.1272 | 2.5833 | 7.1846 | 7.3994 | H10 | 1.0970 | 6.7631 | 2.8131 | 4.1744 | 2.1791 | 5.3387 | 1.7696 | 7.0963 | 1.7699 | 2.5303 | 3.0839 | 2.5833 | 3.1272 | 7.3994 | 7.1846 | H11 | 2.1643 | 4.8504 | 2.1584 | 2.7378 | 1.0970 | 3.6044 | 2.5087 | 4.9147 | 3.0839 | 2.5303 | 1.7560 | 2.5126 | 3.0650 | 5.6363 | 5.3534 | H12 | 2.1643 | 4.8504 | 2.1584 | 2.7378 | 1.0970 | 3.6044 | 2.5087 | 4.9147 | 2.5303 | 3.0839 | 1.7560 | 3.0650 | 2.5126 | 5.3534 | 5.6363 | H13 | 2.7662 | 4.6200 | 1.1000 | 2.1022 | 2.1652 | 3.2152 | 3.7746 | 5.2179 | 3.1272 | 2.5833 | 2.5126 | 3.0650 | 1.7547 | 5.2110 | 4.9039 | H14 | 2.7662 | 4.6200 | 1.1000 | 2.1022 | 2.1652 | 3.2152 | 3.7746 | 5.2179 | 2.5833 | 3.1272 | 3.0650 | 2.5126 | 1.7547 | 4.9039 | 5.2110 | H15 | 6.9778 | 1.0969 | 4.6439 | 3.2323 | 5.5464 | 2.1194 | 7.6913 | 1.7696 | 7.1846 | 7.3994 | 5.6363 | 5.3534 | 5.2110 | 4.9039 | 1.7700 | H16 | 6.9778 | 1.0969 | 4.6439 | 3.2323 | 5.5464 | 2.1194 | 7.6913 | 1.7696 | 7.3994 | 7.1846 | 5.3534 | 5.6363 | 4.9039 | 5.2110 | 1.7700 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | C3 | 112.365 | C1 | C5 | H11 | 110.146 | |
C1 | C5 | H12 | 110.146 | C2 | C6 | C4 | 179.716 | |
C3 | C4 | C6 | 178.932 | C3 | C5 | H11 | 108.831 | |
C3 | C5 | H12 | 108.831 | C4 | C3 | C5 | 113.323 | |
C4 | C3 | H13 | 109.533 | C4 | C3 | H14 | 109.533 | |
C5 | C1 | H7 | 111.204 | C5 | C1 | H9 | 111.321 | |
C5 | C1 | H10 | 111.321 | C5 | C3 | H13 | 109.188 | |
C5 | C3 | H14 | 109.188 | C6 | C2 | H8 | 111.294 | |
C6 | C2 | H15 | 111.351 | C6 | C2 | H16 | 111.351 | |
H7 | C1 | H9 | 107.629 | H7 | C1 | H10 | 107.629 | |
H8 | C2 | H15 | 107.536 | H8 | C2 | H16 | 107.536 | |
H9 | C1 | H10 | 107.546 | H11 | C5 | H12 | 106.326 | |
H13 | C3 | H14 | 105.798 | H15 | C2 | H16 | 107.573 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.510 | -0.430 | ||
2 | C | -0.636 | -0.334 | ||
3 | C | -0.441 | 0.167 | ||
4 | C | 0.093 | -0.352 | ||
5 | C | -0.306 | 0.092 | ||
6 | C | -0.025 | 0.056 | ||
7 | H | 0.172 | 0.120 | ||
8 | H | 0.200 | 0.122 | ||
9 | H | 0.166 | 0.099 | ||
10 | H | 0.166 | 0.099 | ||
11 | H | 0.173 | 0.018 | ||
12 | H | 0.173 | 0.018 | ||
13 | H | 0.187 | 0.032 | ||
14 | H | 0.187 | 0.032 | ||
15 | H | 0.200 | 0.130 | ||
16 | H | 0.200 | 0.130 |
x | y | z | Total | |
---|---|---|---|---|
-0.120 | -0.086 | 0.000 | 0.148 | |
CHELPG | ||||
AIM | ||||
ESP | -0.121 | -0.057 | 0.000 | 0.134 |
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|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 293.911 |
---|---|
(<r2>)1/2 | 17.144 |