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 | -460.650792 |
Energy at 298.15K | -460.661175 |
Nuclear repulsion energy | 600.387725 |
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 | 3248 | 3085 | 0.00 | |||
2 | A | 3231 | 3068 | 0.00 | |||
3 | A | 3215 | 3053 | 0.00 | |||
4 | A | 1655 | 1572 | 0.00 | |||
5 | A | 1564 | 1486 | 0.00 | |||
6 | A | 1328 | 1261 | 0.00 | |||
7 | A | 1250 | 1187 | 0.00 | |||
8 | A | 1073 | 1019 | 0.00 | |||
9 | A | 1048 | 996 | 0.00 | |||
10 | A | 1020 | 968 | 0.00 | |||
11 | A | 883 | 839 | 0.00 | |||
12 | A | 777 | 738 | 0.00 | |||
13 | A | 430 | 409 | 0.00 | |||
14 | A | 318 | 302 | 0.00 | |||
15 | A | 69 | 65 | 0.00 | |||
16 | B1 | 3248 | 3084 | 23.13 | |||
17 | B1 | 3228 | 3066 | 15.08 | |||
18 | B1 | 3214 | 3052 | 6.31 | |||
19 | B1 | 1657 | 1574 | 9.54 | |||
20 | B1 | 1547 | 1469 | 44.85 | |||
21 | B1 | 1245 | 1182 | 0.94 | |||
22 | B1 | 1087 | 1032 | 1.87 | |||
23 | B1 | 1066 | 1013 | 7.83 | |||
24 | B1 | 1030 | 978 | 0.69 | |||
25 | B1 | 1018 | 967 | 0.53 | |||
26 | B1 | 881 | 837 | 0.31 | |||
27 | B1 | 652 | 619 | 6.06 | |||
28 | B1 | 423 | 401 | 0.30 | |||
29 | B2 | 3237 | 3074 | 27.17 | |||
30 | B2 | 3221 | 3058 | 1.29 | |||
31 | B2 | 1625 | 1543 | 5.89 | |||
32 | B2 | 1497 | 1422 | 13.57 | |||
33 | B2 | 1390 | 1320 | 3.34 | |||
34 | B2 | 1326 | 1259 | 1.45 | |||
35 | B2 | 1236 | 1174 | 0.09 | |||
36 | B2 | 1120 | 1064 | 7.45 | |||
37 | B2 | 1047 | 995 | 0.04 | |||
38 | B2 | 969 | 920 | 1.18 | |||
39 | B2 | 809 | 769 | 10.93 | |||
40 | B2 | 738 | 701 | 13.86 | |||
41 | B2 | 666 | 632 | 0.02 | |||
42 | B2 | 559 | 531 | 4.37 | |||
43 | B2 | 279 | 265 | 0.14 | |||
44 | B2 | 119 | 113 | 0.13 | |||
45 | B3 | 3235 | 3072 | 6.12 | |||
46 | B3 | 3218 | 3056 | 0.01 | |||
47 | B3 | 1638 | 1555 | 0.17 | |||
48 | B3 | 1521 | 1444 | 2.91 | |||
49 | B3 | 1401 | 1330 | 0.05 | |||
50 | B3 | 1339 | 1272 | 0.01 | |||
51 | B3 | 1236 | 1174 | 0.00 | |||
52 | B3 | 1131 | 1074 | 0.46 | |||
53 | B3 | 1047 | 994 | 0.23 | |||
54 | B3 | 952 | 904 | 4.49 | |||
55 | B3 | 781 | 741 | 59.96 | |||
56 | B3 | 740 | 703 | 114.65 | |||
57 | B3 | 654 | 621 | 0.01 | |||
58 | B3 | 520 | 494 | 10.82 | |||
59 | B3 | 368 | 350 | 0.39 | |||
60 | B3 | 93 | 88 | 1.17 |
A | B | C |
---|---|---|
0.09547 | 0.01826 | 0.01607 |
Point Group is D2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.741 |
C2 | 0.000 | 0.000 | -0.741 |
C3 | -0.455 | 1.117 | 1.454 |
C4 | 0.455 | -1.117 | 1.454 |
C5 | -0.455 | -1.117 | -1.454 |
C6 | 0.455 | 1.117 | -1.454 |
C7 | -0.454 | 1.117 | 2.846 |
C8 | 0.454 | -1.117 | 2.846 |
C9 | -0.454 | -1.117 | -2.846 |
C10 | 0.454 | 1.117 | -2.846 |
C11 | 0.000 | 0.000 | 3.546 |
C12 | 0.000 | 0.000 | -3.546 |
H13 | -0.832 | 1.975 | 0.910 |
H14 | 0.832 | -1.975 | 0.910 |
H15 | -0.832 | -1.975 | -0.910 |
H16 | 0.832 | 1.975 | -0.910 |
H17 | -0.816 | 1.984 | 3.384 |
H18 | 0.816 | -1.984 | 3.384 |
H19 | -0.816 | -1.984 | -3.384 |
H20 | 0.816 | 1.984 | -3.384 |
H21 | 0.000 | 0.000 | 4.629 |
H22 | 0.000 | 0.000 | -4.629 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4823 | 1.4008 | 1.4008 | 2.5045 | 2.5045 | 2.4252 | 2.4252 | 3.7839 | 3.7839 | 2.8050 | 4.2873 | 2.1495 | 2.1495 | 2.7050 | 2.7050 | 3.4043 | 3.4043 | 4.6500 | 4.6500 | 3.8883 | 5.3706 | C2 | 1.4823 | 2.5045 | 2.5045 | 1.4008 | 1.4008 | 3.7839 | 3.7839 | 2.4252 | 2.4252 | 4.2873 | 2.8050 | 2.7050 | 2.7050 | 2.1495 | 2.1495 | 4.6500 | 4.6500 | 3.4043 | 3.4043 | 5.3706 | 3.8883 | C3 | 1.4008 | 2.5045 | 2.4119 | 3.6669 | 3.0466 | 1.3919 | 2.7840 | 4.8452 | 4.3945 | 2.4149 | 5.1434 | 1.0838 | 3.3928 | 3.9100 | 2.8242 | 2.1469 | 3.8675 | 5.7582 | 5.0769 | 3.3968 | 6.2017 | C4 | 1.4008 | 2.5045 | 2.4119 | 3.0466 | 3.6669 | 2.7840 | 1.3919 | 4.3945 | 4.8452 | 2.4149 | 5.1434 | 3.3928 | 1.0838 | 2.8242 | 3.9100 | 3.8675 | 2.1469 | 5.0769 | 5.7582 | 3.3968 | 6.2017 | C5 | 2.5045 | 1.4008 | 3.6669 | 3.0466 | 2.4119 | 4.8452 | 4.3945 | 1.3919 | 2.7840 | 5.1434 | 2.4149 | 3.9100 | 2.8242 | 1.0838 | 3.3928 | 5.7582 | 5.0769 | 2.1469 | 3.8675 | 6.2017 | 3.3968 | C6 | 2.5045 | 1.4008 | 3.0466 | 3.6669 | 2.4119 | 4.3945 | 4.8452 | 2.7840 | 1.3919 | 5.1434 | 2.4149 | 2.8242 | 3.9100 | 3.3928 | 1.0838 | 5.0769 | 5.7582 | 3.8675 | 2.1469 | 6.2017 | 3.3968 | C7 | 2.4252 | 3.7839 | 1.3919 | 2.7840 | 4.8452 | 4.3945 | 2.4102 | 6.1139 | 5.7633 | 1.3939 | 6.5045 | 2.1515 | 3.8675 | 4.8788 | 4.0609 | 1.0835 | 3.3933 | 6.9686 | 6.4171 | 2.1526 | 7.5717 | C8 | 2.4252 | 3.7839 | 2.7840 | 1.3919 | 4.3945 | 4.8452 | 2.4102 | 5.7633 | 6.1139 | 1.3939 | 6.5045 | 3.8675 | 2.1515 | 4.0609 | 4.8788 | 3.3933 | 1.0835 | 6.4171 | 6.9686 | 2.1526 | 7.5717 | C9 | 3.7839 | 2.4252 | 4.8452 | 4.3945 | 1.3919 | 2.7840 | 6.1139 | 5.7633 | 2.4102 | 6.5045 | 1.3939 | 4.8788 | 4.0609 | 2.1515 | 3.8675 | 6.9686 | 6.4171 | 1.0835 | 3.3933 | 7.5717 | 2.1526 | C10 | 3.7839 | 2.4252 | 4.3945 | 4.8452 | 2.7840 | 1.3919 | 5.7633 | 6.1139 | 2.4102 | 6.5045 | 1.3939 | 4.0609 | 4.8788 | 3.8675 | 2.1515 | 6.4171 | 6.9686 | 3.3933 | 1.0835 | 7.5717 | 2.1526 | C11 | 2.8050 | 4.2873 | 2.4149 | 2.4149 | 5.1434 | 5.1434 | 1.3939 | 1.3939 | 6.5045 | 6.5045 | 7.0923 | 3.3976 | 3.3976 | 4.9443 | 4.9443 | 2.1513 | 2.1513 | 7.2550 | 7.2550 | 1.0833 | 8.1756 | C12 | 4.2873 | 2.8050 | 5.1434 | 5.1434 | 2.4149 | 2.4149 | 6.5045 | 6.5045 | 1.3939 | 1.3939 | 7.0923 | 4.9443 | 4.9443 | 3.3976 | 3.3976 | 7.2550 | 7.2550 | 2.1513 | 2.1513 | 8.1756 | 1.0833 | H13 | 2.1495 | 2.7050 | 1.0838 | 3.3928 | 3.9100 | 2.8242 | 2.1515 | 3.8675 | 4.8788 | 4.0609 | 3.3976 | 4.9443 | 4.2859 | 4.3486 | 2.4650 | 2.4750 | 4.9511 | 5.8406 | 4.5992 | 4.2930 | 5.9391 | H14 | 2.1495 | 2.7050 | 3.3928 | 1.0838 | 2.8242 | 3.9100 | 3.8675 | 2.1515 | 4.0609 | 4.8788 | 3.3976 | 4.9443 | 4.2859 | 2.4650 | 4.3486 | 4.9511 | 2.4750 | 4.5992 | 5.8406 | 4.2930 | 5.9391 | H15 | 2.7050 | 2.1495 | 3.9100 | 2.8242 | 1.0838 | 3.3928 | 4.8788 | 4.0609 | 2.1515 | 3.8675 | 4.9443 | 3.3976 | 4.3486 | 2.4650 | 4.2859 | 5.8406 | 4.5992 | 2.4750 | 4.9511 | 5.9391 | 4.2930 | H16 | 2.7050 | 2.1495 | 2.8242 | 3.9100 | 3.3928 | 1.0838 | 4.0609 | 4.8788 | 3.8675 | 2.1515 | 4.9443 | 3.3976 | 2.4650 | 4.3486 | 4.2859 | 4.5992 | 5.8406 | 4.9511 | 2.4750 | 5.9391 | 4.2930 | H17 | 3.4043 | 4.6500 | 2.1469 | 3.8675 | 5.7582 | 5.0769 | 1.0835 | 3.3933 | 6.9686 | 6.4171 | 2.1513 | 7.2550 | 2.4750 | 4.9511 | 5.8406 | 4.5992 | 4.2904 | 7.8464 | 6.9627 | 2.4803 | 8.2960 | H18 | 3.4043 | 4.6500 | 3.8675 | 2.1469 | 5.0769 | 5.7582 | 3.3933 | 1.0835 | 6.4171 | 6.9686 | 2.1513 | 7.2550 | 4.9511 | 2.4750 | 4.5992 | 5.8406 | 4.2904 | 6.9627 | 7.8464 | 2.4803 | 8.2960 | H19 | 4.6500 | 3.4043 | 5.7582 | 5.0769 | 2.1469 | 3.8675 | 6.9686 | 6.4171 | 1.0835 | 3.3933 | 7.2550 | 2.1513 | 5.8406 | 4.5992 | 2.4750 | 4.9511 | 7.8464 | 6.9627 | 4.2904 | 8.2960 | 2.4803 | H20 | 4.6500 | 3.4043 | 5.0769 | 5.7582 | 3.8675 | 2.1469 | 6.4171 | 6.9686 | 3.3933 | 1.0835 | 7.2550 | 2.1513 | 4.5992 | 5.8406 | 4.9511 | 2.4750 | 6.9627 | 7.8464 | 4.2904 | 8.2960 | 2.4803 | H21 | 3.8883 | 5.3706 | 3.3968 | 3.3968 | 6.2017 | 6.2017 | 2.1526 | 2.1526 | 7.5717 | 7.5717 | 1.0833 | 8.1756 | 4.2930 | 4.2930 | 5.9391 | 5.9391 | 2.4803 | 2.4803 | 8.2960 | 8.2960 | 9.2588 | H22 | 5.3706 | 3.8883 | 6.2017 | 6.2017 | 3.3968 | 3.3968 | 7.5717 | 7.5717 | 2.1526 | 2.1526 | 8.1756 | 1.0833 | 5.9391 | 5.9391 | 4.2930 | 4.2930 | 8.2960 | 8.2960 | 2.4803 | 2.4803 | 9.2588 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 120.584 | C1 | C2 | C6 | 120.584 | |
C1 | C3 | C7 | 120.549 | C1 | C3 | H13 | 119.248 | |
C1 | C4 | C8 | 120.549 | C1 | C4 | H14 | 119.248 | |
C2 | C1 | C3 | 120.584 | C2 | C1 | C4 | 120.584 | |
C2 | C5 | C9 | 120.549 | C2 | C5 | H15 | 119.248 | |
C2 | C6 | C10 | 120.549 | C2 | C6 | H16 | 119.248 | |
C3 | C1 | C4 | 118.833 | C3 | C7 | C11 | 120.200 | |
C3 | C7 | H17 | 119.779 | C4 | C8 | C11 | 120.200 | |
C4 | C8 | H18 | 119.779 | C5 | C2 | C6 | 118.833 | |
C5 | C9 | C12 | 120.200 | C5 | C9 | H19 | 119.779 | |
C6 | C10 | C12 | 120.200 | C6 | C10 | H20 | 119.779 | |
C7 | C3 | H13 | 120.185 | C7 | C11 | C8 | 119.670 | |
C7 | C11 | H21 | 120.165 | C8 | C4 | H14 | 120.185 | |
C8 | C11 | H21 | 120.165 | C9 | C5 | H15 | 120.185 | |
C9 | C12 | C10 | 119.670 | C9 | C12 | H22 | 120.165 | |
C10 | C6 | H16 | 120.185 | C10 | C12 | H22 | 120.165 | |
C11 | C7 | H17 | 120.018 | C11 | C8 | H18 | 120.018 | |
C12 | C9 | H19 | 120.018 | C12 | C10 | H20 | 120.018 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.027 | |||
2 | C | -0.027 | |||
3 | C | -0.216 | |||
4 | C | -0.216 | |||
5 | C | -0.216 | |||
6 | C | -0.216 | |||
7 | C | -0.219 | |||
8 | C | -0.219 | |||
9 | C | -0.219 | |||
10 | C | -0.219 | |||
11 | C | -0.221 | |||
12 | C | -0.221 | |||
13 | H | 0.224 | |||
14 | H | 0.224 | |||
15 | H | 0.224 | |||
16 | H | 0.224 | |||
17 | H | 0.223 | |||
18 | H | 0.223 | |||
19 | H | 0.223 | |||
20 | H | 0.223 | |||
21 | H | 0.223 | |||
22 | H | 0.223 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.562 | 0.000 | 0.000 |
y | 0.000 | 16.217 | 0.000 |
z | 0.000 | 0.000 | 25.991 |
<r2> | 642.141 |
---|---|
(<r2>)1/2 | 25.341 |