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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -458.717055 |
Energy at 298.15K | -458.726710 |
HF Energy | -457.568798 |
Nuclear repulsion energy | 609.878244 |
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 | 3139 | 3017 | 0.05 | |||
2 | A | 3129 | 3007 | 40.62 | |||
3 | A | 3114 | 2993 | 0.01 | |||
4 | A | 3105 | 2984 | 0.86 | |||
5 | A | 3100 | 2979 | 0.63 | |||
6 | A | 1703 | 1637 | 5.30 | |||
7 | A | 1649 | 1585 | 0.11 | |||
8 | A | 1617 | 1554 | 0.02 | |||
9 | A | 1491 | 1433 | 0.03 | |||
10 | A | 1453 | 1397 | 2.39 | |||
11 | A | 1430 | 1375 | 0.28 | |||
12 | A | 1308 | 1257 | 0.19 | |||
13 | A | 1283 | 1233 | 0.00 | |||
14 | A | 1193 | 1147 | 0.04 | |||
15 | A | 1019 | 979 | 0.44 | |||
16 | A | 983 | 945 | 0.21 | |||
17 | A | 976 | 938 | 0.01 | |||
18 | A | 921 | 886 | 0.89 | |||
19 | A | 916 | 881 | 6.83 | |||
20 | A | 896 | 861 | 9.00 | |||
21 | A | 832 | 800 | 0.05 | |||
22 | A | 780 | 750 | 0.45 | |||
23 | A | 720 | 692 | 59.89 | |||
24 | A | 662 | 636 | 0.95 | |||
25 | A | 546 | 525 | 0.13 | |||
26 | A | 444 | 427 | 2.43 | |||
27 | A | 382 | 367 | 6.62 | |||
28 | A | 340 | 327 | 1.11 | |||
29 | A | 269 | 258 | 1.02 | |||
30 | A | 130 | 125 | 0.90 | |||
31 | A | 82 | 79 | 0.18 | |||
32 | B | 3138 | 3016 | 67.80 | |||
33 | B | 3129 | 3008 | 35.12 | |||
34 | B | 3113 | 2992 | 14.69 | |||
35 | B | 3106 | 2985 | 2.04 | |||
36 | B | 3100 | 2979 | 11.92 | |||
37 | B | 1663 | 1599 | 1.16 | |||
38 | B | 1658 | 1594 | 6.37 | |||
39 | B | 1580 | 1519 | 1.94 | |||
40 | B | 1492 | 1434 | 1.37 | |||
41 | B | 1451 | 1395 | 0.88 | |||
42 | B | 1368 | 1315 | 0.20 | |||
43 | B | 1305 | 1254 | 0.05 | |||
44 | B | 1280 | 1230 | 0.57 | |||
45 | B | 1095 | 1053 | 0.19 | |||
46 | B | 1018 | 978 | 0.79 | |||
47 | B | 981 | 943 | 0.16 | |||
48 | B | 974 | 936 | 0.10 | |||
49 | B | 948 | 911 | 0.85 | |||
50 | B | 896 | 861 | 0.23 | |||
51 | B | 864 | 831 | 13.71 | |||
52 | B | 794 | 763 | 27.34 | |||
53 | B | 746 | 717 | 44.40 | |||
54 | B | 657 | 631 | 9.10 | |||
55 | B | 584 | 561 | 4.57 | |||
56 | B | 566 | 544 | 7.17 | |||
57 | B | 417 | 400 | 2.20 | |||
58 | B | 364 | 350 | 2.33 | |||
59 | B | 268 | 258 | 0.15 | |||
60 | B | 164 | 158 | 0.58 |
A | B | C |
---|---|---|
0.06325 | 0.02508 | 0.02098 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.526 | 0.956 | -0.269 |
C2 | 1.055 | 2.227 | -0.853 |
C3 | -0.073 | 2.908 | -0.513 |
C4 | -1.055 | 2.512 | 0.517 |
C5 | -1.347 | 1.245 | 0.894 |
C6 | -0.750 | 0.029 | 0.247 |
C7 | 0.750 | -0.029 | 0.247 |
C8 | 1.347 | -1.245 | 0.894 |
C9 | 1.055 | -2.512 | 0.517 |
C10 | 0.073 | -2.908 | -0.513 |
C11 | -1.055 | -2.227 | -0.853 |
C12 | -1.526 | -0.956 | -0.269 |
H13 | 2.611 | 0.812 | -0.258 |
H14 | 1.725 | 2.682 | -1.587 |
H15 | -0.253 | 3.874 | -0.991 |
H16 | -1.580 | 3.334 | 1.010 |
H17 | -2.072 | 1.073 | 1.694 |
H18 | 2.072 | -1.073 | 1.694 |
H19 | 1.580 | -3.334 | 1.010 |
H20 | 0.253 | -3.874 | -0.991 |
H21 | -1.725 | -2.682 | -1.587 |
H22 | -2.611 | -0.812 | -0.258 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4757 | 2.5346 | 3.1142 | 3.1130 | 2.5112 | 1.3561 | 2.4958 | 3.5873 | 4.1358 | 4.1395 | 3.6015 | 1.0945 | 2.1803 | 3.4928 | 4.1155 | 4.1002 | 2.8756 | 4.4778 | 5.0470 | 5.0539 | 4.4989 | C2 | 1.4757 | 1.3603 | 2.5318 | 3.1285 | 3.0493 | 2.5285 | 3.8975 | 4.9331 | 5.2393 | 4.9286 | 4.1395 | 2.1855 | 1.0930 | 2.1078 | 3.4117 | 4.1948 | 4.2908 | 5.8888 | 6.1551 | 5.6891 | 4.7989 | C3 | 2.5346 | 1.3603 | 1.4778 | 2.5242 | 3.0535 | 3.1437 | 4.6088 | 5.6311 | 5.8180 | 5.2393 | 4.1358 | 3.4143 | 2.1062 | 1.0927 | 2.1851 | 3.4980 | 5.0318 | 6.6348 | 6.8067 | 5.9272 | 4.5110 | C4 | 3.1142 | 2.5318 | 1.4778 | 1.3539 | 2.5158 | 3.1288 | 4.4748 | 5.4487 | 5.6311 | 4.9331 | 3.5873 | 4.1141 | 3.4908 | 2.1848 | 1.0933 | 2.1188 | 4.9003 | 6.4315 | 6.6908 | 5.6438 | 3.7514 | C5 | 3.1130 | 3.1285 | 2.5242 | 1.3539 | 1.5008 | 2.5381 | 3.6685 | 4.4748 | 4.6088 | 3.8975 | 2.4958 | 4.1449 | 4.2024 | 3.4152 | 2.1059 | 1.0930 | 4.2076 | 5.4360 | 5.6847 | 4.6599 | 2.6749 | C6 | 2.5112 | 3.0493 | 3.0535 | 2.5158 | 1.5008 | 1.5018 | 2.5381 | 3.1288 | 3.1437 | 2.5285 | 1.3561 | 3.4878 | 4.0652 | 4.0695 | 3.4922 | 2.2205 | 3.3579 | 4.1627 | 4.2161 | 3.4151 | 2.1035 | C7 | 1.3561 | 2.5285 | 3.1437 | 3.1288 | 2.5381 | 1.5018 | 1.5008 | 2.5158 | 3.0535 | 3.0493 | 2.5112 | 2.1035 | 3.4151 | 4.2161 | 4.1627 | 3.3579 | 2.2205 | 3.4922 | 4.0695 | 4.0652 | 3.4878 | C8 | 2.4958 | 3.8975 | 4.6088 | 4.4748 | 3.6685 | 2.5381 | 1.5008 | 1.3539 | 2.5242 | 3.1285 | 3.1130 | 2.6749 | 4.6599 | 5.6847 | 5.4360 | 4.2076 | 1.0930 | 2.1059 | 3.4152 | 4.2024 | 4.1449 | C9 | 3.5873 | 4.9331 | 5.6311 | 5.4487 | 4.4748 | 3.1288 | 2.5158 | 1.3539 | 1.4778 | 2.5318 | 3.1142 | 3.7514 | 5.6438 | 6.6908 | 6.4315 | 4.9003 | 2.1188 | 1.0933 | 2.1848 | 3.4908 | 4.1141 | C10 | 4.1358 | 5.2393 | 5.8180 | 5.6311 | 4.6088 | 3.1437 | 3.0535 | 2.5242 | 1.4778 | 1.3603 | 2.5346 | 4.5110 | 5.9272 | 6.8067 | 6.6348 | 5.0318 | 3.4980 | 2.1851 | 1.0927 | 2.1062 | 3.4143 | C11 | 4.1395 | 4.9286 | 5.2393 | 4.9331 | 3.8975 | 2.5285 | 3.0493 | 3.1285 | 2.5318 | 1.3603 | 1.4757 | 4.7989 | 5.6891 | 6.1551 | 5.8888 | 4.2908 | 4.1948 | 3.4117 | 2.1078 | 1.0930 | 2.1855 | C12 | 3.6015 | 4.1395 | 4.1358 | 3.5873 | 2.4958 | 1.3561 | 2.5112 | 3.1130 | 3.1142 | 2.5346 | 1.4757 | 4.4989 | 5.0539 | 5.0470 | 4.4778 | 2.8756 | 4.1002 | 4.1155 | 3.4928 | 2.1803 | 1.0945 | H13 | 1.0945 | 2.1855 | 3.4143 | 4.1141 | 4.1449 | 3.4878 | 2.1035 | 2.6749 | 3.7514 | 4.5110 | 4.7989 | 4.4989 | 2.4587 | 4.2560 | 5.0528 | 5.0801 | 2.7666 | 4.4574 | 5.2970 | 5.7251 | 5.4686 | H14 | 2.1803 | 1.0930 | 2.1062 | 3.4908 | 4.2024 | 4.0652 | 3.4151 | 4.6599 | 5.6438 | 5.9272 | 5.6891 | 5.0539 | 2.4587 | 2.3855 | 4.2537 | 5.2698 | 4.9982 | 6.5546 | 6.7455 | 6.3778 | 5.7251 | H15 | 3.4928 | 2.1078 | 1.0927 | 2.1848 | 3.4152 | 4.0695 | 4.2161 | 5.6847 | 6.6908 | 6.8067 | 6.1551 | 5.0470 | 4.2560 | 2.3855 | 2.4610 | 4.2851 | 6.0900 | 7.7025 | 7.7646 | 6.7455 | 5.2970 | H16 | 4.1155 | 3.4117 | 2.1851 | 1.0933 | 2.1059 | 3.4922 | 4.1627 | 5.4360 | 6.4315 | 6.6348 | 5.8888 | 4.4778 | 5.0528 | 4.2537 | 2.4610 | 2.4133 | 5.7645 | 7.3795 | 7.7025 | 6.5546 | 4.4574 | H17 | 4.1002 | 4.1948 | 3.4980 | 2.1188 | 1.0930 | 2.2205 | 3.3579 | 4.2076 | 4.9003 | 5.0318 | 4.2908 | 2.8756 | 5.0801 | 5.2698 | 4.2851 | 2.4133 | 4.6670 | 5.7645 | 6.0900 | 4.9982 | 2.7666 | H18 | 2.8756 | 4.2908 | 5.0318 | 4.9003 | 4.2076 | 3.3579 | 2.2205 | 1.0930 | 2.1188 | 3.4980 | 4.1948 | 4.1002 | 2.7666 | 4.9982 | 6.0900 | 5.7645 | 4.6670 | 2.4133 | 4.2851 | 5.2698 | 5.0801 | H19 | 4.4778 | 5.8888 | 6.6348 | 6.4315 | 5.4360 | 4.1627 | 3.4922 | 2.1059 | 1.0933 | 2.1851 | 3.4117 | 4.1155 | 4.4574 | 6.5546 | 7.7025 | 7.3795 | 5.7645 | 2.4133 | 2.4610 | 4.2537 | 5.0528 | H20 | 5.0470 | 6.1551 | 6.8067 | 6.6908 | 5.6847 | 4.2161 | 4.0695 | 3.4152 | 2.1848 | 1.0927 | 2.1078 | 3.4928 | 5.2970 | 6.7455 | 7.7646 | 7.7025 | 6.0900 | 4.2851 | 2.4610 | 2.3855 | 4.2560 | H21 | 5.0539 | 5.6891 | 5.9272 | 5.6438 | 4.6599 | 3.4151 | 4.0652 | 4.2024 | 3.4908 | 2.1062 | 1.0930 | 2.1803 | 5.7251 | 6.3778 | 6.7455 | 6.5546 | 4.9982 | 5.2698 | 4.2537 | 2.3855 | 2.4587 | H22 | 4.4989 | 4.7989 | 4.5110 | 3.7514 | 2.6749 | 2.1035 | 3.4878 | 4.1449 | 4.1141 | 3.4143 | 2.1855 | 1.0945 | 5.4686 | 5.7251 | 5.2970 | 4.4574 | 2.7666 | 5.0801 | 5.0528 | 4.2560 | 2.4587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 126.640 | C1 | C2 | H14 | 115.356 | |
C1 | C7 | C6 | 122.893 | C1 | C7 | C8 | 121.676 | |
C2 | C1 | C7 | 126.434 | C2 | C1 | H13 | 115.695 | |
C2 | C3 | C4 | 126.220 | C2 | C3 | H15 | 118.055 | |
C3 | C2 | H14 | 117.888 | C3 | C4 | C5 | 126.048 | |
C3 | C4 | H16 | 115.586 | C4 | C3 | H15 | 115.601 | |
C4 | C5 | C6 | 123.507 | C4 | C5 | H17 | 119.591 | |
C5 | C4 | H16 | 118.366 | C5 | C6 | C7 | 115.411 | |
C5 | C6 | C12 | 121.676 | C6 | C5 | H17 | 116.885 | |
C6 | C7 | C8 | 115.411 | C6 | C12 | C11 | 126.434 | |
C6 | C12 | H22 | 117.871 | C7 | C1 | H13 | 117.871 | |
C7 | C6 | C12 | 122.893 | C7 | C8 | C9 | 123.507 | |
C7 | C8 | H18 | 116.885 | C8 | C9 | C10 | 126.048 | |
C8 | C9 | H19 | 118.366 | C9 | C8 | H18 | 119.591 | |
C9 | C10 | C11 | 126.220 | C9 | C10 | H20 | 115.601 | |
C10 | C9 | H19 | 115.586 | C10 | C11 | C12 | 126.640 | |
C10 | C11 | H21 | 117.888 | C11 | C10 | H20 | 118.055 | |
C11 | C12 | H22 | 115.695 | C12 | C11 | H21 | 115.356 |