Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -460.248886 |
Energy at 298.15K | -460.259478 |
HF Energy | -460.248886 |
Nuclear repulsion energy | 615.170094 |
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 | 3327 | 3022 | 1.54 | |||
2 | A | 3314 | 3011 | 38.81 | |||
3 | A | 3303 | 3001 | 0.37 | |||
4 | A | 3289 | 2988 | 0.72 | |||
5 | A | 3287 | 2986 | 0.45 | |||
6 | A | 1874 | 1702 | 5.78 | |||
7 | A | 1815 | 1649 | 1.68 | |||
8 | A | 1795 | 1631 | 0.03 | |||
9 | A | 1588 | 1443 | 0.03 | |||
10 | A | 1551 | 1409 | 0.39 | |||
11 | A | 1522 | 1383 | 1.24 | |||
12 | A | 1357 | 1233 | 0.00 | |||
13 | A | 1344 | 1221 | 0.12 | |||
14 | A | 1299 | 1181 | 0.28 | |||
15 | A | 1122 | 1019 | 0.01 | |||
16 | A | 1119 | 1017 | 1.21 | |||
17 | A | 1102 | 1001 | 0.31 | |||
18 | A | 1018 | 925 | 9.90 | |||
19 | A | 1005 | 913 | 9.16 | |||
20 | A | 959 | 871 | 4.24 | |||
21 | A | 903 | 821 | 2.50 | |||
22 | A | 853 | 775 | 2.13 | |||
23 | A | 789 | 717 | 72.07 | |||
24 | A | 702 | 638 | 2.48 | |||
25 | A | 613 | 557 | 0.18 | |||
26 | A | 469 | 426 | 7.58 | |||
27 | A | 420 | 382 | 6.19 | |||
28 | A | 378 | 343 | 0.33 | |||
29 | A | 312 | 284 | 1.30 | |||
30 | A | 142 | 129 | 1.29 | |||
31 | A | 81 | 74 | 0.01 | |||
32 | B | 3325 | 3021 | 101.28 | |||
33 | B | 3316 | 3012 | 62.34 | |||
34 | B | 3301 | 2999 | 15.15 | |||
35 | B | 3292 | 2991 | 2.65 | |||
36 | B | 3285 | 2985 | 14.36 | |||
37 | B | 1837 | 1669 | 7.05 | |||
38 | B | 1821 | 1654 | 16.33 | |||
39 | B | 1744 | 1585 | 11.39 | |||
40 | B | 1586 | 1441 | 2.01 | |||
41 | B | 1525 | 1385 | 0.76 | |||
42 | B | 1446 | 1314 | 0.71 | |||
43 | B | 1355 | 1231 | 1.86 | |||
44 | B | 1338 | 1216 | 0.50 | |||
45 | B | 1186 | 1078 | 0.63 | |||
46 | B | 1122 | 1020 | 0.17 | |||
47 | B | 1115 | 1013 | 0.51 | |||
48 | B | 1102 | 1001 | 1.14 | |||
49 | B | 1029 | 935 | 1.43 | |||
50 | B | 978 | 889 | 0.87 | |||
51 | B | 950 | 863 | 17.30 | |||
52 | B | 881 | 801 | 40.65 | |||
53 | B | 830 | 754 | 25.47 | |||
54 | B | 718 | 652 | 19.88 | |||
55 | B | 652 | 593 | 8.61 | |||
56 | B | 622 | 565 | 7.14 | |||
57 | B | 451 | 410 | 1.79 | |||
58 | B | 391 | 355 | 2.74 | |||
59 | B | 297 | 270 | 0.23 | |||
60 | B | 187 | 170 | 1.03 |
A | B | C |
---|---|---|
0.06601 | 0.02529 | 0.02043 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.320 | 1.781 | -0.218 |
C2 | -1.680 | 1.914 | -0.726 |
C3 | -2.725 | 1.141 | -0.436 |
C4 | -2.717 | -0.017 | 0.453 |
C5 | -1.680 | -0.793 | 0.747 |
C6 | -0.308 | -0.677 | 0.191 |
C7 | 0.308 | 0.677 | 0.191 |
C8 | 1.680 | 0.793 | 0.747 |
C9 | 2.717 | 0.017 | 0.453 |
C10 | 2.725 | -1.141 | -0.436 |
C11 | 1.680 | -1.914 | -0.726 |
C12 | 0.320 | -1.781 | -0.218 |
H13 | 0.244 | 2.700 | -0.190 |
H14 | -1.854 | 2.773 | -1.353 |
H15 | -3.684 | 1.414 | -0.844 |
H16 | -3.667 | -0.270 | 0.896 |
H17 | -1.840 | -1.614 | 1.426 |
H18 | 1.840 | 1.614 | 1.426 |
H19 | 3.667 | 0.270 | 0.896 |
H20 | 3.684 | -1.414 | -0.844 |
H21 | 1.854 | -2.773 | -1.353 |
H22 | -0.244 | -2.700 | -0.190 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4586 | 2.4987 | 3.0711 | 3.0667 | 2.4912 | 1.3343 | 2.4306 | 3.5756 | 4.2256 | 4.2317 | 3.6185 | 1.0783 | 2.1508 | 3.4416 | 4.0805 | 4.0664 | 2.7191 | 4.4061 | 5.1600 | 5.1718 | 4.4810 | C2 | 1.4586 | 1.3317 | 2.4889 | 3.0814 | 3.0713 | 2.5152 | 3.8370 | 4.9324 | 5.3687 | 5.0933 | 4.2317 | 2.1468 | 1.0774 | 2.0684 | 3.3687 | 4.1354 | 4.1369 | 5.8244 | 6.3135 | 5.9030 | 4.8613 | C3 | 2.4987 | 1.3317 | 1.4599 | 2.4959 | 3.0882 | 3.1323 | 4.5750 | 5.6282 | 5.9088 | 5.3687 | 4.2256 | 3.3626 | 2.0648 | 1.0770 | 2.1568 | 3.4409 | 4.9528 | 6.5871 | 6.9116 | 6.0930 | 4.5788 | C4 | 3.0711 | 2.4889 | 1.4599 | 1.3279 | 2.5114 | 3.1155 | 4.4814 | 5.4351 | 5.6282 | 4.9324 | 3.5756 | 4.0700 | 3.4338 | 2.1594 | 1.0777 | 2.0657 | 4.9371 | 6.4062 | 6.6791 | 5.6348 | 3.7049 | C5 | 3.0667 | 3.0814 | 2.4959 | 1.3279 | 1.4850 | 2.5345 | 3.7158 | 4.4814 | 4.5750 | 3.8370 | 2.4306 | 4.0959 | 4.1415 | 3.3784 | 2.0593 | 1.0775 | 4.3177 | 5.4539 | 5.6297 | 4.5631 | 2.5647 | C6 | 2.4912 | 3.0713 | 3.0882 | 2.5114 | 1.4850 | 1.4873 | 2.5345 | 3.1155 | 3.1323 | 2.5152 | 1.3343 | 3.4422 | 4.0829 | 4.1029 | 3.4556 | 2.1793 | 3.3745 | 4.1470 | 4.1896 | 3.3840 | 2.0594 | C7 | 1.3343 | 2.5152 | 3.1323 | 3.1155 | 2.5345 | 1.4873 | 1.4850 | 2.5114 | 3.0882 | 3.0713 | 2.4912 | 2.0594 | 3.3840 | 4.1896 | 4.1470 | 3.3745 | 2.1793 | 3.4556 | 4.1029 | 4.0829 | 3.4422 | C8 | 2.4306 | 3.8370 | 4.5750 | 4.4814 | 3.7158 | 2.5345 | 1.4850 | 1.3279 | 2.4959 | 3.0814 | 3.0667 | 2.5647 | 4.5631 | 5.6297 | 5.4539 | 4.3177 | 1.0775 | 2.0593 | 3.3784 | 4.1415 | 4.0959 | C9 | 3.5756 | 4.9324 | 5.6282 | 5.4351 | 4.4814 | 3.1155 | 2.5114 | 1.3279 | 1.4599 | 2.4889 | 3.0711 | 3.7049 | 5.6348 | 6.6791 | 6.4062 | 4.9371 | 2.0657 | 1.0777 | 2.1594 | 3.4338 | 4.0700 | C10 | 4.2256 | 5.3687 | 5.9088 | 5.6282 | 4.5750 | 3.1323 | 3.0882 | 2.4959 | 1.4599 | 1.3317 | 2.4987 | 4.5788 | 6.0930 | 6.9116 | 6.5871 | 4.9528 | 3.4409 | 2.1568 | 1.0770 | 2.0648 | 3.3626 | C11 | 4.2317 | 5.0933 | 5.3687 | 4.9324 | 3.8370 | 2.5152 | 3.0713 | 3.0814 | 2.4889 | 1.3317 | 1.4586 | 4.8613 | 5.9030 | 6.3135 | 5.8244 | 4.1369 | 4.1354 | 3.3687 | 2.0684 | 1.0774 | 2.1468 | C12 | 3.6185 | 4.2317 | 4.2256 | 3.5756 | 2.4306 | 1.3343 | 2.4912 | 3.0667 | 3.0711 | 2.4987 | 1.4586 | 4.4810 | 5.1718 | 5.1600 | 4.4061 | 2.7191 | 4.0664 | 4.0805 | 3.4416 | 2.1508 | 1.0783 | H13 | 1.0783 | 2.1468 | 3.3626 | 4.0700 | 4.0959 | 3.4422 | 2.0594 | 2.5647 | 3.7049 | 4.5788 | 4.8613 | 4.4810 | 2.3998 | 4.1846 | 5.0294 | 5.0555 | 2.5173 | 4.3353 | 5.4018 | 5.8216 | 5.4211 | H14 | 2.1508 | 1.0774 | 2.0648 | 3.4338 | 4.1415 | 4.0829 | 3.3840 | 4.5631 | 5.6348 | 6.0930 | 5.9030 | 5.1718 | 2.3998 | 2.3358 | 4.1959 | 5.1929 | 4.7654 | 6.4650 | 6.9608 | 6.6709 | 5.8216 | H15 | 3.4416 | 2.0684 | 1.0770 | 2.1594 | 3.3784 | 4.1029 | 4.1896 | 5.6297 | 6.6791 | 6.9116 | 6.3135 | 5.1600 | 4.1846 | 2.3358 | 2.4213 | 4.2095 | 5.9753 | 7.6399 | 7.8918 | 6.9608 | 5.4018 | H16 | 4.0805 | 3.3687 | 2.1568 | 1.0777 | 2.0593 | 3.4556 | 4.1470 | 5.4539 | 6.4062 | 6.5871 | 5.8244 | 4.4061 | 5.0294 | 4.1959 | 2.4213 | 2.3291 | 5.8441 | 7.3537 | 7.6399 | 6.4650 | 4.3353 | H17 | 4.0664 | 4.1354 | 3.4409 | 2.0657 | 1.0775 | 2.1793 | 3.3745 | 4.3177 | 4.9371 | 4.9528 | 4.1369 | 2.7191 | 5.0555 | 5.1929 | 4.2095 | 2.3291 | 4.8943 | 5.8441 | 5.9753 | 4.7654 | 2.5173 | H18 | 2.7191 | 4.1369 | 4.9528 | 4.9371 | 4.3177 | 3.3745 | 2.1793 | 1.0775 | 2.0657 | 3.4409 | 4.1354 | 4.0664 | 2.5173 | 4.7654 | 5.9753 | 5.8441 | 4.8943 | 2.3291 | 4.2095 | 5.1929 | 5.0555 | H19 | 4.4061 | 5.8244 | 6.5871 | 6.4062 | 5.4539 | 4.1470 | 3.4556 | 2.0593 | 1.0777 | 2.1568 | 3.3687 | 4.0805 | 4.3353 | 6.4650 | 7.6399 | 7.3537 | 5.8441 | 2.3291 | 2.4213 | 4.1959 | 5.0294 | H20 | 5.1600 | 6.3135 | 6.9116 | 6.6791 | 5.6297 | 4.1896 | 4.1029 | 3.3784 | 2.1594 | 1.0770 | 2.0684 | 3.4416 | 5.4018 | 6.9608 | 7.8918 | 7.6399 | 5.9753 | 4.2095 | 2.4213 | 2.3358 | 4.1846 | H21 | 5.1718 | 5.9030 | 6.0930 | 5.6348 | 4.5631 | 3.3840 | 4.0829 | 4.1415 | 3.4338 | 2.0648 | 1.0774 | 2.1508 | 5.8216 | 6.6709 | 6.9608 | 6.4650 | 4.7654 | 5.1929 | 4.1959 | 2.3358 | 2.3998 | H22 | 4.4810 | 4.8613 | 4.5788 | 3.7049 | 2.5647 | 2.0594 | 3.4422 | 4.0959 | 4.0700 | 3.3626 | 2.1468 | 1.0783 | 5.4211 | 5.8216 | 5.4018 | 4.3353 | 2.5173 | 5.0555 | 5.0294 | 4.1846 | 2.3998 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 127.087 | C1 | C2 | H14 | 115.187 | |
C1 | C7 | C6 | 123.893 | C1 | C7 | C8 | 119.017 | |
C2 | C1 | C7 | 128.408 | C2 | C1 | H13 | 114.778 | |
C2 | C3 | C4 | 126.080 | C2 | C3 | H15 | 117.962 | |
C3 | C2 | H14 | 117.598 | C3 | C4 | C5 | 127.029 | |
C3 | C4 | H16 | 115.587 | C4 | C3 | H15 | 115.867 | |
C4 | C5 | C6 | 126.365 | C4 | C5 | H17 | 117.982 | |
C5 | C4 | H16 | 117.371 | C5 | C6 | C7 | 117.013 | |
C5 | C6 | C12 | 119.017 | C6 | C5 | H17 | 115.611 | |
C6 | C7 | C8 | 117.013 | C6 | C12 | C11 | 128.408 | |
C6 | C12 | H22 | 116.805 | C7 | C1 | H13 | 116.805 | |
C7 | C6 | C12 | 123.893 | C7 | C8 | C9 | 126.365 | |
C7 | C8 | H18 | 115.611 | C8 | C9 | C10 | 127.029 | |
C8 | C9 | H19 | 117.371 | C9 | C8 | H18 | 117.982 | |
C9 | C10 | C11 | 126.080 | C9 | C10 | H20 | 115.867 | |
C10 | C9 | H19 | 115.587 | C10 | C11 | C12 | 127.087 | |
C10 | C11 | H21 | 117.598 | C11 | C10 | H20 | 117.962 | |
C11 | C12 | H22 | 114.778 | C12 | C11 | H21 | 115.187 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.077 | |||
2 | C | -0.091 | |||
3 | C | -0.116 | |||
4 | C | -0.077 | |||
5 | C | -0.113 | |||
6 | C | -0.039 | |||
7 | C | -0.039 | |||
8 | C | -0.113 | |||
9 | C | -0.077 | |||
10 | C | -0.116 | |||
11 | C | -0.091 | |||
12 | C | -0.077 | |||
13 | H | 0.093 | |||
14 | H | 0.102 | |||
15 | H | 0.102 | |||
16 | H | 0.103 | |||
17 | H | 0.114 | |||
18 | H | 0.114 | |||
19 | H | 0.103 | |||
20 | H | 0.102 | |||
21 | H | 0.102 | |||
22 | H | 0.093 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.156 | 0.156 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 25.427 | -3.604 | 0.000 |
y | -3.604 | 19.962 | 0.000 |
z | 0.000 | 0.000 | 10.855 |
<r2> | 537.368 |
---|---|
(<r2>)1/2 | 23.181 |