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 | D2 | 1A |
hartrees | |
---|---|
Energy at 0K | -461.940048 |
Energy at 298.15K | -461.949876 |
HF Energy | -460.283419 |
Nuclear repulsion energy | 599.473485 |
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 | 3275 | 3076 | 0.00 | |||
2 | A | 3258 | 3059 | 0.00 | |||
3 | A | 3244 | 3046 | 0.00 | |||
4 | A | 1675 | 1573 | 0.00 | |||
5 | A | 1562 | 1467 | 0.00 | |||
6 | A | 1341 | 1259 | 0.00 | |||
7 | A | 1223 | 1149 | 0.00 | |||
8 | A | 1063 | 998 | 0.00 | |||
9 | A | 1023 | 961 | 0.00 | |||
10 | A | 928 | 871 | 0.00 | |||
11 | A | 845 | 793 | 0.00 | |||
12 | A | 759 | 713 | 0.00 | |||
13 | A | 405 | 381 | 0.00 | |||
14 | A | 309 | 290 | 0.00 | |||
15 | A | 63 | 59 | 0.00 | |||
16 | B1 | 3275 | 3075 | 35.87 | |||
17 | B1 | 3256 | 3058 | 8.63 | |||
18 | B1 | 3242 | 3045 | 10.15 | |||
19 | B1 | 1665 | 1564 | 8.92 | |||
20 | B1 | 1532 | 1439 | 23.32 | |||
21 | B1 | 1220 | 1146 | 0.64 | |||
22 | B1 | 1080 | 1014 | 3.56 | |||
23 | B1 | 1028 | 965 | 8.92 | |||
24 | B1 | 1018 | 957 | 0.69 | |||
25 | B1 | 925 | 868 | 0.40 | |||
26 | B1 | 841 | 790 | 0.25 | |||
27 | B1 | 619 | 582 | 5.41 | |||
28 | B1 | 394 | 370 | 0.39 | |||
29 | B2 | 3264 | 3066 | 38.71 | |||
30 | B2 | 3248 | 3050 | 0.01 | |||
31 | B2 | 1637 | 1538 | 2.09 | |||
32 | B2 | 1496 | 1405 | 4.66 | |||
33 | B2 | 1456 | 1367 | 2.11 | |||
34 | B2 | 1342 | 1260 | 2.38 | |||
35 | B2 | 1203 | 1130 | 0.00 | |||
36 | B2 | 1111 | 1043 | 8.29 | |||
37 | B2 | 926 | 870 | 0.07 | |||
38 | B2 | 893 | 839 | 0.80 | |||
39 | B2 | 754 | 708 | 27.57 | |||
40 | B2 | 641 | 602 | 2.36 | |||
41 | B2 | 601 | 565 | 4.79 | |||
42 | B2 | 510 | 479 | 2.37 | |||
43 | B2 | 268 | 251 | 0.07 | |||
44 | B2 | 111 | 104 | 0.18 | |||
45 | B3 | 3263 | 3065 | 9.56 | |||
46 | B3 | 3245 | 3048 | 0.39 | |||
47 | B3 | 1651 | 1550 | 0.20 | |||
48 | B3 | 1505 | 1414 | 1.59 | |||
49 | B3 | 1471 | 1382 | 0.00 | |||
50 | B3 | 1364 | 1281 | 0.09 | |||
51 | B3 | 1203 | 1130 | 0.00 | |||
52 | B3 | 1119 | 1051 | 1.48 | |||
53 | B3 | 927 | 871 | 0.03 | |||
54 | B3 | 885 | 831 | 0.52 | |||
55 | B3 | 730 | 686 | 146.23 | |||
56 | B3 | 628 | 589 | 0.95 | |||
57 | B3 | 594 | 558 | 5.61 | |||
58 | B3 | 491 | 461 | 7.24 | |||
59 | B3 | 343 | 322 | 0.17 | |||
60 | B3 | 92 | 87 | 1.01 |
A | B | C |
---|---|---|
0.09505 | 0.01813 | 0.01614 |
Point Group is D2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.738 |
C2 | 0.000 | 0.000 | -0.738 |
C3 | -0.508 | 1.097 | 1.452 |
C4 | 0.508 | -1.097 | 1.452 |
C5 | -0.508 | -1.097 | -1.452 |
C6 | 0.508 | 1.097 | -1.452 |
C7 | -0.505 | 1.098 | 2.848 |
C8 | 0.505 | -1.098 | 2.848 |
C9 | -0.505 | -1.098 | -2.848 |
C10 | 0.505 | 1.098 | -2.848 |
C11 | 0.000 | 0.000 | 3.550 |
C12 | 0.000 | 0.000 | -3.550 |
H13 | -0.925 | 1.936 | 0.908 |
H14 | 0.925 | -1.936 | 0.908 |
H15 | -0.925 | -1.936 | -0.908 |
H16 | 0.925 | 1.936 | -0.908 |
H17 | -0.906 | 1.947 | 3.386 |
H18 | 0.906 | -1.947 | 3.386 |
H19 | -0.906 | -1.947 | -3.386 |
H20 | 0.906 | 1.947 | -3.386 |
H21 | 0.000 | 0.000 | 4.632 |
H22 | 0.000 | 0.000 | -4.632 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4765 | 1.4035 | 1.4035 | 2.5014 | 2.5014 | 2.4310 | 2.4310 | 3.7840 | 3.7840 | 2.8113 | 4.2877 | 2.1523 | 2.1523 | 2.7047 | 2.7047 | 3.4091 | 3.4091 | 4.6497 | 4.6497 | 3.8935 | 5.3700 | C2 | 1.4765 | 2.5014 | 2.5014 | 1.4035 | 1.4035 | 3.7840 | 3.7840 | 2.4310 | 2.4310 | 4.2877 | 2.8113 | 2.7047 | 2.7047 | 2.1523 | 2.1523 | 4.6497 | 4.6497 | 3.4091 | 3.4091 | 5.3700 | 3.8935 | C3 | 1.4035 | 2.5014 | 2.4171 | 3.6389 | 3.0761 | 1.3959 | 2.7911 | 4.8270 | 4.4173 | 2.4209 | 5.1453 | 1.0834 | 3.3978 | 3.8655 | 2.8858 | 2.1499 | 3.8736 | 5.7293 | 5.1112 | 3.4018 | 6.2024 | C4 | 1.4035 | 2.5014 | 2.4171 | 3.0761 | 3.6389 | 2.7911 | 1.3959 | 4.4173 | 4.8270 | 2.4209 | 5.1453 | 3.3978 | 1.0834 | 2.8858 | 3.8655 | 3.8736 | 2.1499 | 5.1112 | 5.7293 | 3.4018 | 6.2024 | C5 | 2.5014 | 1.4035 | 3.6389 | 3.0761 | 2.4171 | 4.8270 | 4.4173 | 1.3959 | 2.7911 | 5.1453 | 2.4209 | 3.8655 | 2.8858 | 1.0834 | 3.3978 | 5.7293 | 5.1112 | 2.1499 | 3.8736 | 6.2024 | 3.4018 | C6 | 2.5014 | 1.4035 | 3.0761 | 3.6389 | 2.4171 | 4.4173 | 4.8270 | 2.7911 | 1.3959 | 5.1453 | 2.4209 | 2.8858 | 3.8655 | 3.3978 | 1.0834 | 5.1112 | 5.7293 | 3.8736 | 2.1499 | 6.2024 | 3.4018 | C7 | 2.4310 | 3.7840 | 1.3959 | 2.7911 | 4.8270 | 4.4173 | 2.4169 | 6.1038 | 5.7844 | 1.3975 | 6.5103 | 2.1539 | 3.8742 | 4.8464 | 4.1058 | 1.0826 | 3.3991 | 6.9488 | 6.4474 | 2.1548 | 7.5764 | C8 | 2.4310 | 3.7840 | 2.7911 | 1.3959 | 4.4173 | 4.8270 | 2.4169 | 5.7844 | 6.1038 | 1.3975 | 6.5103 | 3.8742 | 2.1539 | 4.1058 | 4.8464 | 3.3991 | 1.0826 | 6.4474 | 6.9488 | 2.1548 | 7.5764 | C9 | 3.7840 | 2.4310 | 4.8270 | 4.4173 | 1.3959 | 2.7911 | 6.1038 | 5.7844 | 2.4169 | 6.5103 | 1.3975 | 4.8464 | 4.1058 | 2.1539 | 3.8742 | 6.9488 | 6.4474 | 1.0826 | 3.3991 | 7.5764 | 2.1548 | C10 | 3.7840 | 2.4310 | 4.4173 | 4.8270 | 2.7911 | 1.3959 | 5.7844 | 6.1038 | 2.4169 | 6.5103 | 1.3975 | 4.1058 | 4.8464 | 3.8742 | 2.1539 | 6.4474 | 6.9488 | 3.3991 | 1.0826 | 7.5764 | 2.1548 | C11 | 2.8113 | 4.2877 | 2.4209 | 2.4209 | 5.1453 | 5.1453 | 1.3975 | 1.3975 | 6.5103 | 6.5103 | 7.0990 | 3.4027 | 3.4027 | 4.9475 | 4.9475 | 2.1541 | 2.1541 | 7.2601 | 7.2601 | 1.0822 | 8.1812 | C12 | 4.2877 | 2.8113 | 5.1453 | 5.1453 | 2.4209 | 2.4209 | 6.5103 | 6.5103 | 1.3975 | 1.3975 | 7.0990 | 4.9475 | 4.9475 | 3.4027 | 3.4027 | 7.2601 | 7.2601 | 2.1541 | 2.1541 | 8.1812 | 1.0822 | H13 | 2.1523 | 2.7047 | 1.0834 | 3.3978 | 3.8655 | 2.8858 | 2.1539 | 3.8742 | 4.8464 | 4.1058 | 3.4027 | 4.9475 | 4.2912 | 4.2773 | 2.5927 | 2.4772 | 4.9568 | 5.7897 | 4.6682 | 4.2972 | 5.9412 | H14 | 2.1523 | 2.7047 | 3.3978 | 1.0834 | 2.8858 | 3.8655 | 3.8742 | 2.1539 | 4.1058 | 4.8464 | 3.4027 | 4.9475 | 4.2912 | 2.5927 | 4.2773 | 4.9568 | 2.4772 | 4.6682 | 5.7897 | 4.2972 | 5.9412 | H15 | 2.7047 | 2.1523 | 3.8655 | 2.8858 | 1.0834 | 3.3978 | 4.8464 | 4.1058 | 2.1539 | 3.8742 | 4.9475 | 3.4027 | 4.2773 | 2.5927 | 4.2912 | 5.7897 | 4.6682 | 2.4772 | 4.9568 | 5.9412 | 4.2972 | H16 | 2.7047 | 2.1523 | 2.8858 | 3.8655 | 3.3978 | 1.0834 | 4.1058 | 4.8464 | 3.8742 | 2.1539 | 4.9475 | 3.4027 | 2.5927 | 4.2773 | 4.2912 | 4.6682 | 5.7897 | 4.9568 | 2.4772 | 5.9412 | 4.2972 | H17 | 3.4091 | 4.6497 | 2.1499 | 3.8736 | 5.7293 | 5.1112 | 1.0826 | 3.3991 | 6.9488 | 6.4474 | 2.1541 | 7.2601 | 2.4772 | 4.9568 | 5.7897 | 4.6682 | 4.2957 | 7.8114 | 7.0097 | 2.4832 | 8.3001 | H18 | 3.4091 | 4.6497 | 3.8736 | 2.1499 | 5.1112 | 5.7293 | 3.3991 | 1.0826 | 6.4474 | 6.9488 | 2.1541 | 7.2601 | 4.9568 | 2.4772 | 4.6682 | 5.7897 | 4.2957 | 7.0097 | 7.8114 | 2.4832 | 8.3001 | H19 | 4.6497 | 3.4091 | 5.7293 | 5.1112 | 2.1499 | 3.8736 | 6.9488 | 6.4474 | 1.0826 | 3.3991 | 7.2601 | 2.1541 | 5.7897 | 4.6682 | 2.4772 | 4.9568 | 7.8114 | 7.0097 | 4.2957 | 8.3001 | 2.4832 | H20 | 4.6497 | 3.4091 | 5.1112 | 5.7293 | 3.8736 | 2.1499 | 6.4474 | 6.9488 | 3.3991 | 1.0826 | 7.2601 | 2.1541 | 4.6682 | 5.7897 | 4.9568 | 2.4772 | 7.0097 | 7.8114 | 4.2957 | 8.3001 | 2.4832 | H21 | 3.8935 | 5.3700 | 3.4018 | 3.4018 | 6.2024 | 6.2024 | 2.1548 | 2.1548 | 7.5764 | 7.5764 | 1.0822 | 8.1812 | 4.2972 | 4.2972 | 5.9412 | 5.9412 | 2.4832 | 2.4832 | 8.3001 | 8.3001 | 9.2635 | H22 | 5.3700 | 3.8935 | 6.2024 | 6.2024 | 3.4018 | 3.4018 | 7.5764 | 7.5764 | 2.1548 | 2.1548 | 8.1812 | 1.0822 | 5.9412 | 5.9412 | 4.2972 | 4.2972 | 8.3001 | 8.3001 | 2.4832 | 2.4832 | 9.2635 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 120.560 | C1 | C2 | C6 | 120.560 | |
C1 | C3 | C7 | 120.556 | C1 | C3 | H13 | 119.322 | |
C1 | C4 | C8 | 120.556 | C1 | C4 | H14 | 119.322 | |
C2 | C1 | C3 | 120.560 | C2 | C1 | C4 | 120.560 | |
C2 | C5 | C9 | 120.556 | C2 | C5 | H15 | 119.322 | |
C2 | C6 | C10 | 120.556 | C2 | C6 | H16 | 119.322 | |
C3 | C1 | C4 | 118.881 | C3 | C7 | C11 | 120.151 | |
C3 | C7 | H17 | 119.792 | C4 | C8 | C11 | 120.151 | |
C4 | C8 | H18 | 119.792 | C5 | C2 | C6 | 118.881 | |
C5 | C9 | C12 | 120.151 | C5 | C9 | H19 | 119.792 | |
C6 | C10 | C12 | 120.151 | C6 | C10 | H20 | 119.792 | |
C7 | C3 | H13 | 120.106 | C7 | C11 | C8 | 119.705 | |
C7 | C11 | H21 | 120.147 | C8 | C4 | H14 | 120.106 | |
C8 | C11 | H21 | 120.147 | C9 | C5 | H15 | 120.106 | |
C9 | C12 | C10 | 119.705 | C9 | C12 | H22 | 120.147 | |
C10 | C6 | H16 | 120.106 | C10 | C12 | H22 | 120.147 | |
C11 | C7 | H17 | 120.054 | C11 | C8 | H18 | 120.054 | |
C12 | C9 | H19 | 120.054 | C12 | C10 | H20 | 120.054 |