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 | -460.584472 |
Energy at 298.15K | -460.594787 |
Nuclear repulsion energy | 599.428616 |
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 | 3229 | 3098 | 0.00 | |||
2 | A | 3212 | 3081 | 0.00 | |||
3 | A | 3196 | 3066 | 0.00 | |||
4 | A | 1641 | 1574 | 0.00 | |||
5 | A | 1553 | 1490 | 0.00 | |||
6 | A | 1317 | 1263 | 0.00 | |||
7 | A | 1243 | 1192 | 0.00 | |||
8 | A | 1066 | 1023 | 0.00 | |||
9 | A | 1041 | 999 | 0.00 | |||
10 | A | 1009 | 968 | 0.00 | |||
11 | A | 875 | 839 | 0.00 | |||
12 | A | 772 | 741 | 0.00 | |||
13 | A | 427 | 410 | 0.00 | |||
14 | A | 316 | 303 | 0.00 | |||
15 | A | 68 | 65 | 0.00 | |||
16 | B1 | 3228 | 3097 | 24.13 | |||
17 | B1 | 3209 | 3079 | 18.00 | |||
18 | B1 | 3195 | 3065 | 5.84 | |||
19 | B1 | 1643 | 1576 | 9.33 | |||
20 | B1 | 1537 | 1475 | 43.25 | |||
21 | B1 | 1238 | 1188 | 0.87 | |||
22 | B1 | 1080 | 1036 | 1.67 | |||
23 | B1 | 1060 | 1017 | 7.83 | |||
24 | B1 | 1022 | 981 | 0.73 | |||
25 | B1 | 1007 | 967 | 0.55 | |||
26 | B1 | 873 | 837 | 0.32 | |||
27 | B1 | 648 | 622 | 6.08 | |||
28 | B1 | 420 | 403 | 0.31 | |||
29 | B2 | 3218 | 3087 | 29.29 | |||
30 | B2 | 3202 | 3072 | 2.09 | |||
31 | B2 | 1611 | 1546 | 5.92 | |||
32 | B2 | 1488 | 1427 | 12.87 | |||
33 | B2 | 1382 | 1326 | 3.35 | |||
34 | B2 | 1318 | 1264 | 1.49 | |||
35 | B2 | 1230 | 1180 | 0.08 | |||
36 | B2 | 1113 | 1068 | 7.30 | |||
37 | B2 | 1036 | 994 | 0.03 | |||
38 | B2 | 959 | 920 | 1.13 | |||
39 | B2 | 802 | 770 | 10.66 | |||
40 | B2 | 732 | 702 | 13.71 | |||
41 | B2 | 662 | 635 | 0.01 | |||
42 | B2 | 555 | 533 | 4.26 | |||
43 | B2 | 277 | 266 | 0.14 | |||
44 | B2 | 118 | 113 | 0.13 | |||
45 | B3 | 3216 | 3086 | 6.84 | |||
46 | B3 | 3200 | 3070 | 0.00 | |||
47 | B3 | 1623 | 1558 | 0.18 | |||
48 | B3 | 1511 | 1449 | 2.82 | |||
49 | B3 | 1393 | 1336 | 0.05 | |||
50 | B3 | 1331 | 1277 | 0.00 | |||
51 | B3 | 1230 | 1180 | 0.00 | |||
52 | B3 | 1124 | 1078 | 0.46 | |||
53 | B3 | 1036 | 993 | 0.23 | |||
54 | B3 | 943 | 905 | 4.36 | |||
55 | B3 | 774 | 743 | 56.58 | |||
56 | B3 | 734 | 705 | 113.30 | |||
57 | B3 | 650 | 624 | 0.01 | |||
58 | B3 | 516 | 495 | 10.54 | |||
59 | B3 | 366 | 351 | 0.37 | |||
60 | B3 | 93 | 89 | 1.12 |
A | B | C |
---|---|---|
0.09519 | 0.01819 | 0.01602 |
Point Group is D2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.742 |
C2 | 0.000 | 0.000 | -0.742 |
C3 | -0.457 | 1.118 | 1.457 |
C4 | 0.457 | -1.118 | 1.457 |
C5 | -0.457 | -1.118 | -1.457 |
C6 | 0.457 | 1.118 | -1.457 |
C7 | -0.456 | 1.117 | 2.851 |
C8 | 0.456 | -1.117 | 2.851 |
C9 | -0.456 | -1.117 | -2.851 |
C10 | 0.456 | 1.117 | -2.851 |
C11 | 0.000 | 0.000 | 3.552 |
C12 | 0.000 | 0.000 | -3.552 |
H13 | -0.836 | 1.977 | 0.912 |
H14 | 0.836 | -1.977 | 0.912 |
H15 | -0.836 | -1.977 | -0.912 |
H16 | 0.836 | 1.977 | -0.912 |
H17 | -0.820 | 1.986 | 3.390 |
H18 | 0.820 | -1.986 | 3.390 |
H19 | -0.820 | -1.986 | -3.390 |
H20 | 0.820 | 1.986 | -3.390 |
H21 | 0.000 | 0.000 | 4.637 |
H22 | 0.000 | 0.000 | -4.637 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4846 | 1.4032 | 1.4032 | 2.5089 | 2.5089 | 2.4293 | 2.4293 | 3.7902 | 3.7902 | 2.8099 | 4.2945 | 2.1529 | 2.1529 | 2.7099 | 2.7099 | 3.4097 | 3.4097 | 4.6575 | 4.6575 | 3.8948 | 5.3794 | C2 | 1.4846 | 2.5089 | 2.5089 | 1.4032 | 1.4032 | 3.7902 | 3.7902 | 2.4293 | 2.4293 | 4.2945 | 2.8099 | 2.7099 | 2.7099 | 2.1529 | 2.1529 | 4.6575 | 4.6575 | 3.4097 | 3.4097 | 5.3794 | 3.8948 | C3 | 1.4032 | 2.5089 | 2.4154 | 3.6725 | 3.0536 | 1.3938 | 2.7879 | 4.8528 | 4.4031 | 2.4185 | 5.1525 | 1.0853 | 3.3977 | 3.9155 | 2.8323 | 2.1500 | 3.8730 | 5.7668 | 5.0869 | 3.4019 | 6.2124 | C4 | 1.4032 | 2.5089 | 2.4154 | 3.0536 | 3.6725 | 2.7879 | 1.3938 | 4.4031 | 4.8528 | 2.4185 | 5.1525 | 3.3977 | 1.0853 | 2.8323 | 3.9155 | 3.8730 | 2.1500 | 5.0869 | 5.7668 | 3.4019 | 6.2124 | C5 | 2.5089 | 1.4032 | 3.6725 | 3.0536 | 2.4154 | 4.8528 | 4.4031 | 1.3938 | 2.7879 | 5.1525 | 2.4185 | 3.9155 | 2.8323 | 1.0853 | 3.3977 | 5.7668 | 5.0869 | 2.1500 | 3.8730 | 6.2124 | 3.4019 | C6 | 2.5089 | 1.4032 | 3.0536 | 3.6725 | 2.4154 | 4.4031 | 4.8528 | 2.7879 | 1.3938 | 5.1525 | 2.4185 | 2.8323 | 3.9155 | 3.3977 | 1.0853 | 5.0869 | 5.7668 | 3.8730 | 2.1500 | 6.2124 | 3.4019 | C7 | 2.4293 | 3.7902 | 1.3938 | 2.7879 | 4.8528 | 4.4031 | 2.4136 | 6.1236 | 5.7738 | 1.3959 | 6.5156 | 2.1542 | 3.8730 | 4.8862 | 4.0703 | 1.0852 | 3.3982 | 6.9791 | 6.4288 | 2.1559 | 7.5843 | C8 | 2.4293 | 3.7902 | 2.7879 | 1.3938 | 4.4031 | 4.8528 | 2.4136 | 5.7738 | 6.1236 | 1.3959 | 6.5156 | 3.8730 | 2.1542 | 4.0703 | 4.8862 | 3.3982 | 1.0852 | 6.4288 | 6.9791 | 2.1559 | 7.5843 | C9 | 3.7902 | 2.4293 | 4.8528 | 4.4031 | 1.3938 | 2.7879 | 6.1236 | 5.7738 | 2.4136 | 6.5156 | 1.3959 | 4.8862 | 4.0703 | 2.1542 | 3.8730 | 6.9791 | 6.4288 | 1.0852 | 3.3982 | 7.5843 | 2.1559 | C10 | 3.7902 | 2.4293 | 4.4031 | 4.8528 | 2.7879 | 1.3938 | 5.7738 | 6.1236 | 2.4136 | 6.5156 | 1.3959 | 4.0703 | 4.8862 | 3.8730 | 2.1542 | 6.4288 | 6.9791 | 3.3982 | 1.0852 | 7.5843 | 2.1559 | C11 | 2.8099 | 4.2945 | 2.4185 | 2.4185 | 5.1525 | 5.1525 | 1.3959 | 1.3959 | 6.5156 | 6.5156 | 7.1044 | 3.4023 | 3.4023 | 4.9535 | 4.9535 | 2.1544 | 2.1544 | 7.2671 | 7.2671 | 1.0849 | 8.1893 | C12 | 4.2945 | 2.8099 | 5.1525 | 5.1525 | 2.4185 | 2.4185 | 6.5156 | 6.5156 | 1.3959 | 1.3959 | 7.1044 | 4.9535 | 4.9535 | 3.4023 | 3.4023 | 7.2671 | 7.2671 | 2.1544 | 2.1544 | 8.1893 | 1.0849 | H13 | 2.1529 | 2.7099 | 1.0853 | 3.3977 | 3.9155 | 2.8323 | 2.1542 | 3.8730 | 4.8862 | 4.0703 | 3.4023 | 4.9535 | 4.2924 | 4.3537 | 2.4752 | 2.4780 | 4.9581 | 5.8488 | 4.6102 | 4.2990 | 5.9498 | H14 | 2.1529 | 2.7099 | 3.3977 | 1.0853 | 2.8323 | 3.9155 | 3.8730 | 2.1542 | 4.0703 | 4.8862 | 3.4023 | 4.9535 | 4.2924 | 2.4752 | 4.3537 | 4.9581 | 2.4780 | 4.6102 | 5.8488 | 4.2990 | 5.9498 | H15 | 2.7099 | 2.1529 | 3.9155 | 2.8323 | 1.0853 | 3.3977 | 4.8862 | 4.0703 | 2.1542 | 3.8730 | 4.9535 | 3.4023 | 4.3537 | 2.4752 | 4.2924 | 5.8488 | 4.6102 | 2.4780 | 4.9581 | 5.9498 | 4.2990 | H16 | 2.7099 | 2.1529 | 2.8323 | 3.9155 | 3.3977 | 1.0853 | 4.0703 | 4.8862 | 3.8730 | 2.1542 | 4.9535 | 3.4023 | 2.4752 | 4.3537 | 4.2924 | 4.6102 | 5.8488 | 4.9581 | 2.4780 | 5.9498 | 4.2990 | H17 | 3.4097 | 4.6575 | 2.1500 | 3.8730 | 5.7668 | 5.0869 | 1.0852 | 3.3982 | 6.9791 | 6.4288 | 2.1544 | 7.2671 | 2.4780 | 4.9581 | 5.8488 | 4.6102 | 4.2967 | 7.8576 | 6.9759 | 2.4840 | 8.3097 | H18 | 3.4097 | 4.6575 | 3.8730 | 2.1500 | 5.0869 | 5.7668 | 3.3982 | 1.0852 | 6.4288 | 6.9791 | 2.1544 | 7.2671 | 4.9581 | 2.4780 | 4.6102 | 5.8488 | 4.2967 | 6.9759 | 7.8576 | 2.4840 | 8.3097 | H19 | 4.6575 | 3.4097 | 5.7668 | 5.0869 | 2.1500 | 3.8730 | 6.9791 | 6.4288 | 1.0852 | 3.3982 | 7.2671 | 2.1544 | 5.8488 | 4.6102 | 2.4780 | 4.9581 | 7.8576 | 6.9759 | 4.2967 | 8.3097 | 2.4840 | H20 | 4.6575 | 3.4097 | 5.0869 | 5.7668 | 3.8730 | 2.1500 | 6.4288 | 6.9791 | 3.3982 | 1.0852 | 7.2671 | 2.1544 | 4.6102 | 5.8488 | 4.9581 | 2.4780 | 6.9759 | 7.8576 | 4.2967 | 8.3097 | 2.4840 | H21 | 3.8948 | 5.3794 | 3.4019 | 3.4019 | 6.2124 | 6.2124 | 2.1559 | 2.1559 | 7.5843 | 7.5843 | 1.0849 | 8.1893 | 4.2990 | 4.2990 | 5.9498 | 5.9498 | 2.4840 | 2.4840 | 8.3097 | 8.3097 | 9.2742 | H22 | 5.3794 | 3.8948 | 6.2124 | 6.2124 | 3.4019 | 3.4019 | 7.5843 | 7.5843 | 2.1559 | 2.1559 | 8.1893 | 1.0849 | 5.9498 | 5.9498 | 4.2990 | 4.2990 | 8.3097 | 8.3097 | 2.4840 | 2.4840 | 9.2742 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 120.610 | C1 | C2 | C6 | 120.610 | |
C1 | C3 | C7 | 120.574 | C1 | C3 | H13 | 119.250 | |
C1 | C4 | C8 | 120.574 | C1 | C4 | H14 | 119.250 | |
C2 | C1 | C3 | 120.610 | C2 | C1 | C4 | 120.610 | |
C2 | C5 | C9 | 120.574 | C2 | C5 | H15 | 119.250 | |
C2 | C6 | C10 | 120.574 | C2 | C6 | H16 | 119.250 | |
C3 | C1 | C4 | 118.780 | C3 | C7 | C11 | 120.207 | |
C3 | C7 | H17 | 119.775 | C4 | C8 | C11 | 120.207 | |
C4 | C8 | H18 | 119.775 | C5 | C2 | C6 | 118.780 | |
C5 | C9 | C12 | 120.207 | C5 | C9 | H19 | 119.775 | |
C6 | C10 | C12 | 120.207 | C6 | C10 | H20 | 119.775 | |
C7 | C3 | H13 | 120.157 | C7 | C11 | C8 | 119.658 | |
C7 | C11 | H21 | 120.171 | C8 | C4 | H14 | 120.157 | |
C8 | C11 | H21 | 120.171 | C9 | C5 | H15 | 120.157 | |
C9 | C12 | C10 | 119.658 | C9 | C12 | H22 | 120.171 | |
C10 | C6 | H16 | 120.157 | C10 | C12 | H22 | 120.171 | |
C11 | C7 | H17 | 120.016 | C11 | C8 | H18 | 120.016 | |
C12 | C9 | H19 | 120.016 | C12 | C10 | H20 | 120.016 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.022 | |||
2 | C | -0.022 | |||
3 | C | -0.212 | |||
4 | C | -0.212 | |||
5 | C | -0.212 | |||
6 | C | -0.212 | |||
7 | C | -0.213 | |||
8 | C | -0.213 | |||
9 | C | -0.213 | |||
10 | C | -0.213 | |||
11 | C | -0.216 | |||
12 | C | -0.216 | |||
13 | H | 0.219 | |||
14 | H | 0.219 | |||
15 | H | 0.219 | |||
16 | H | 0.219 | |||
17 | H | 0.218 | |||
18 | H | 0.218 | |||
19 | H | 0.218 | |||
20 | H | 0.218 | |||
21 | H | 0.217 | |||
22 | H | 0.217 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.616 | 0.000 | 0.000 |
y | 0.000 | 16.313 | 0.000 |
z | 0.000 | 0.000 | 26.280 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |