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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -197.130365 |
Energy at 298.15K | -197.143432 |
HF Energy | -196.353582 |
Nuclear repulsion energy | 199.202469 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3103 | 2915 | 0.00 | |||
2 | A1 | 1475 | 1385 | 0.00 | |||
3 | A1 | 756 | 710 | 0.00 | |||
4 | A2 | 203 | 191 | 0.00 | |||
5 | E | 3193 | 2999 | 0.00 | |||
5 | E | 3193 | 2999 | 0.00 | |||
6 | E | 1531 | 1437 | 0.00 | |||
6 | E | 1531 | 1437 | 0.00 | |||
7 | E | 1115 | 1047 | 0.00 | |||
7 | E | 1115 | 1047 | 0.00 | |||
8 | E | 338 | 318 | 0.00 | |||
8 | E | 338 | 318 | 0.00 | |||
9 | T1 | 3192 | 2998 | 0.00 | |||
9 | T1 | 3192 | 2998 | 0.00 | |||
9 | T1 | 3192 | 2998 | 0.00 | |||
10 | T1 | 1523 | 1430 | 0.00 | |||
10 | T1 | 1523 | 1430 | 0.00 | |||
10 | T1 | 1523 | 1430 | 0.00 | |||
11 | T1 | 983 | 923 | 0.00 | |||
11 | T1 | 983 | 923 | 0.00 | |||
11 | T1 | 983 | 923 | 0.00 | |||
12 | T1 | 286 | 268 | 0.00 | |||
12 | T1 | 286 | 268 | 0.00 | |||
12 | T1 | 286 | 268 | 0.00 | |||
13 | T2 | 3198 | 3003 | 82.41 | |||
13 | T2 | 3198 | 3003 | 82.41 | |||
13 | T2 | 3198 | 3003 | 82.41 | |||
14 | T2 | 3096 | 2908 | 41.38 | |||
14 | T2 | 3096 | 2908 | 41.38 | |||
14 | T2 | 3096 | 2908 | 41.38 | |||
15 | T2 | 1559 | 1464 | 12.65 | |||
15 | T2 | 1559 | 1464 | 12.65 | |||
15 | T2 | 1559 | 1464 | 12.65 | |||
16 | T2 | 1437 | 1349 | 10.88 | |||
16 | T2 | 1437 | 1349 | 10.88 | |||
16 | T2 | 1437 | 1349 | 10.88 | |||
17 | T2 | 1321 | 1241 | 2.06 | |||
17 | T2 | 1321 | 1241 | 2.06 | |||
17 | T2 | 1321 | 1241 | 2.06 | |||
18 | T2 | 971 | 912 | 0.18 | |||
18 | T2 | 971 | 912 | 0.18 | |||
18 | T2 | 971 | 912 | 0.18 | |||
19 | T2 | 424 | 398 | 0.24 | |||
19 | T2 | 424 | 398 | 0.24 | |||
19 | T2 | 424 | 398 | 0.24 |
A | B | C |
---|---|---|
0.14954 | 0.14954 | 0.14954 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.882 | 0.882 | 0.882 |
C3 | -0.882 | -0.882 | 0.882 |
C4 | -0.882 | 0.882 | -0.882 |
C5 | 0.882 | -0.882 | -0.882 |
H6 | 1.523 | 0.274 | 1.523 |
H7 | 1.523 | 1.523 | 0.274 |
H8 | 0.274 | 1.523 | 1.523 |
H9 | -1.523 | -1.523 | 0.274 |
H10 | -0.274 | -1.523 | 1.523 |
H11 | -1.523 | -0.274 | 1.523 |
H12 | -1.523 | 0.274 | -1.523 |
H13 | -1.523 | 1.523 | -0.274 |
H14 | -0.274 | 1.523 | -1.523 |
H15 | 1.523 | -1.523 | -0.274 |
H16 | 0.274 | -1.523 | -1.523 |
H17 | 1.523 | -0.274 | -1.523 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5282 | 1.5282 | 1.5282 | 1.5282 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | 2.1709 | C2 | 1.5282 | 2.4955 | 2.4955 | 2.4955 | 1.0911 | 1.0911 | 1.0911 | 3.4553 | 2.7444 | 2.7444 | 3.4553 | 2.7444 | 2.7444 | 2.7444 | 3.4553 | 2.7444 | C3 | 1.5282 | 2.4955 | 2.4955 | 2.4955 | 2.7444 | 3.4553 | 2.7444 | 1.0911 | 1.0911 | 1.0911 | 2.7444 | 2.7444 | 3.4553 | 2.7444 | 2.7444 | 3.4553 | C4 | 1.5282 | 2.4955 | 2.4955 | 2.4955 | 3.4553 | 2.7444 | 2.7444 | 2.7444 | 3.4553 | 2.7444 | 1.0911 | 1.0911 | 1.0911 | 3.4553 | 2.7444 | 2.7444 | C5 | 1.5282 | 2.4955 | 2.4955 | 2.4955 | 2.7444 | 2.7444 | 3.4553 | 2.7444 | 2.7444 | 3.4553 | 2.7444 | 3.4553 | 2.7444 | 1.0911 | 1.0911 | 1.0911 | H6 | 2.1709 | 1.0911 | 2.7444 | 3.4553 | 2.7444 | 1.7660 | 1.7660 | 3.7501 | 2.5411 | 3.0945 | 4.3071 | 3.7501 | 3.7501 | 2.5411 | 3.7501 | 3.0945 | H7 | 2.1709 | 1.0911 | 3.4553 | 2.7444 | 2.7444 | 1.7660 | 1.7660 | 4.3071 | 3.7501 | 3.7501 | 3.7501 | 3.0945 | 2.5411 | 3.0945 | 3.7501 | 2.5411 | H8 | 2.1709 | 1.0911 | 2.7444 | 2.7444 | 3.4553 | 1.7660 | 1.7660 | 3.7501 | 3.0945 | 2.5411 | 3.7501 | 2.5411 | 3.0945 | 3.7501 | 4.3071 | 3.7501 | H9 | 2.1709 | 3.4553 | 1.0911 | 2.7444 | 2.7444 | 3.7501 | 4.3071 | 3.7501 | 1.7660 | 1.7660 | 2.5411 | 3.0945 | 3.7501 | 3.0945 | 2.5411 | 3.7501 | H10 | 2.1709 | 2.7444 | 1.0911 | 3.4553 | 2.7444 | 2.5411 | 3.7501 | 3.0945 | 1.7660 | 1.7660 | 3.7501 | 3.7501 | 4.3071 | 2.5411 | 3.0945 | 3.7501 | H11 | 2.1709 | 2.7444 | 1.0911 | 2.7444 | 3.4553 | 3.0945 | 3.7501 | 2.5411 | 1.7660 | 1.7660 | 3.0945 | 2.5411 | 3.7501 | 3.7501 | 3.7501 | 4.3071 | H12 | 2.1709 | 3.4553 | 2.7444 | 1.0911 | 2.7444 | 4.3071 | 3.7501 | 3.7501 | 2.5411 | 3.7501 | 3.0945 | 1.7660 | 1.7660 | 3.7501 | 2.5411 | 3.0945 | H13 | 2.1709 | 2.7444 | 2.7444 | 1.0911 | 3.4553 | 3.7501 | 3.0945 | 2.5411 | 3.0945 | 3.7501 | 2.5411 | 1.7660 | 1.7660 | 4.3071 | 3.7501 | 3.7501 | H14 | 2.1709 | 2.7444 | 3.4553 | 1.0911 | 2.7444 | 3.7501 | 2.5411 | 3.0945 | 3.7501 | 4.3071 | 3.7501 | 1.7660 | 1.7660 | 3.7501 | 3.0945 | 2.5411 | H15 | 2.1709 | 2.7444 | 2.7444 | 3.4553 | 1.0911 | 2.5411 | 3.0945 | 3.7501 | 3.0945 | 2.5411 | 3.7501 | 3.7501 | 4.3071 | 3.7501 | 1.7660 | 1.7660 | H16 | 2.1709 | 3.4553 | 2.7444 | 2.7444 | 1.0911 | 3.7501 | 3.7501 | 4.3071 | 2.5411 | 3.0945 | 3.7501 | 2.5411 | 3.7501 | 3.0945 | 1.7660 | 1.7660 | H17 | 2.1709 | 2.7444 | 3.4553 | 2.7444 | 1.0911 | 3.0945 | 2.5411 | 3.7501 | 3.7501 | 3.7501 | 4.3071 | 3.0945 | 3.7501 | 2.5411 | 1.7660 | 1.7660 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.853 | C1 | C2 | H7 | 110.853 | |
C1 | C2 | H8 | 110.853 | C1 | C3 | H9 | 110.853 | |
C1 | C3 | H10 | 110.853 | C1 | C3 | H11 | 110.853 | |
C1 | C4 | H12 | 110.853 | C1 | C4 | H13 | 110.853 | |
C1 | C4 | H14 | 110.853 | C1 | C5 | H15 | 110.853 | |
C1 | C5 | H16 | 110.853 | C1 | C5 | H17 | 110.853 | |
C2 | C1 | C3 | 109.471 | C2 | C1 | C4 | 109.471 | |
C2 | C1 | C5 | 109.471 | C3 | C1 | C4 | 109.471 | |
C3 | C1 | C5 | 109.471 | C4 | C1 | C5 | 109.471 | |
H6 | C2 | H7 | 108.054 | H6 | C2 | H8 | 108.054 | |
H7 | C2 | H8 | 108.054 | H9 | C3 | H10 | 108.054 | |
H9 | C3 | H11 | 108.054 | H10 | C3 | H11 | 108.054 | |
H12 | C4 | H13 | 108.054 | H12 | C4 | H14 | 108.054 | |
H13 | C4 | H14 | 108.054 | H15 | C5 | H16 | 108.054 | |
H15 | C5 | H17 | 108.054 | H16 | C5 | H17 | 108.054 |