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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -461.565264 |
Energy at 298.15K | |
HF Energy | -461.039614 |
Nuclear repulsion energy | 589.428893 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3240 | 3086 | 0.00 | |||
2 | Ag | 3225 | 3071 | 0.00 | |||
3 | Ag | 1718 | 1636 | 0.00 | |||
4 | Ag | 1526 | 1453 | 0.00 | |||
5 | Ag | 1446 | 1377 | 0.00 | |||
6 | Ag | 1202 | 1145 | 0.00 | |||
7 | Ag | 1154 | 1099 | 0.00 | |||
8 | Ag | 1020 | 972 | 0.00 | |||
9 | Ag | 782 | 745 | 0.00 | |||
10 | Ag | 401 | 382 | 0.00 | |||
11 | Au | 943 | 898 | 0.00 | |||
12 | Au | 873 | 832 | 0.00 | |||
13 | Au | 550 | 524 | 0.00 | |||
14 | Au | 144 | 137 | 0.00 | |||
15 | Au | 321i | 306i | 0.00 | |||
16 | B1g | 945 | 900 | 0.00 | |||
17 | B1g | 873 | 832 | 0.00 | |||
18 | B1g | 606 | 577 | 0.00 | |||
19 | B1g | 443 | 422 | 0.00 | |||
20 | B1u | 3239 | 3085 | 42.31 | |||
21 | B1u | 3224 | 3070 | 11.56 | |||
22 | B1u | 1643 | 1565 | 0.20 | |||
23 | B1u | 1474 | 1404 | 33.72 | |||
24 | B1u | 1337 | 1274 | 28.41 | |||
25 | B1u | 1193 | 1136 | 7.82 | |||
26 | B1u | 1053 | 1003 | 0.06 | |||
27 | B1u | 997 | 950 | 22.17 | |||
28 | B1u | 626 | 596 | 3.78 | |||
29 | B2g | 910 | 866 | 0.00 | |||
30 | B2g | 749 | 713 | 0.00 | |||
31 | B2g | 377 | 359 | 0.00 | |||
32 | B2g | 293 | 279 | 0.00 | |||
33 | B2u | 3233 | 3079 | 46.97 | |||
34 | B2u | 3213 | 3060 | 0.08 | |||
35 | B2u | 1643 | 1564 | 1.30 | |||
36 | B2u | 1490 | 1419 | 4.50 | |||
37 | B2u | 1305 | 1243 | 3.15 | |||
38 | B2u | 1157 | 1102 | 12.86 | |||
39 | B2u | 1078 | 1027 | 0.56 | |||
40 | B2u | 736 | 701 | 0.36 | |||
41 | B2u | 214 | 204 | 0.82 | |||
42 | B3g | 3232 | 3079 | 0.00 | |||
43 | B3g | 3213 | 3060 | 0.00 | |||
44 | B3g | 1650 | 1572 | 0.00 | |||
45 | B3g | 1492 | 1421 | 0.00 | |||
46 | B3g | 1321 | 1258 | 0.00 | |||
47 | B3g | 1121 | 1068 | 0.00 | |||
48 | B3g | 1001 | 954 | 0.00 | |||
49 | B3g | 613 | 584 | 0.00 | |||
50 | B3g | 566 | 539 | 0.00 | |||
51 | B3u | 911 | 867 | 7.61 | |||
52 | B3u | 744 | 708 | 164.61 | |||
53 | B3u | 364 | 346 | 2.77 | |||
54 | B3u | 96 | 92 | 3.43 |
A | B | C |
---|---|---|
0.09357 | 0.02238 | 0.01806 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.712 | 0.754 |
C2 | 0.000 | 0.712 | -0.754 |
C3 | 0.000 | -0.712 | 0.754 |
C4 | 0.000 | -0.712 | -0.754 |
C5 | 0.000 | 1.448 | 1.916 |
C6 | 0.000 | 0.697 | 3.122 |
C7 | 0.000 | -0.697 | 3.122 |
C8 | 0.000 | -1.448 | 1.916 |
C9 | 0.000 | 1.448 | -1.916 |
C10 | 0.000 | 0.697 | -3.122 |
C11 | 0.000 | -0.697 | -3.122 |
C12 | 0.000 | -1.448 | -1.916 |
H13 | 0.000 | 2.532 | 1.937 |
H14 | 0.000 | 1.222 | 4.070 |
H15 | 0.000 | -1.222 | 4.070 |
H16 | 0.000 | -2.532 | 1.937 |
H17 | 0.000 | 2.532 | -1.937 |
H18 | 0.000 | 1.222 | -4.070 |
H19 | 0.000 | -1.222 | -4.070 |
H20 | 0.000 | -2.532 | -1.937 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5087 | 1.4240 | 2.0746 | 1.3755 | 2.3678 | 2.7551 | 2.4528 | 2.7702 | 3.8765 | 4.1245 | 3.4349 | 2.1702 | 3.3551 | 3.8389 | 3.4526 | 3.2486 | 4.8516 | 5.1980 | 4.2147 | C2 | 1.5087 | 2.0746 | 1.4240 | 2.7702 | 3.8765 | 4.1245 | 3.4349 | 1.3755 | 2.3678 | 2.7551 | 2.4528 | 3.2486 | 4.8516 | 5.1980 | 4.2147 | 2.1702 | 3.3551 | 3.8389 | 3.4526 | C3 | 1.4240 | 2.0746 | 1.5087 | 2.4528 | 2.7551 | 2.3678 | 1.3755 | 3.4349 | 4.1245 | 3.8765 | 2.7702 | 3.4526 | 3.8389 | 3.3551 | 2.1702 | 4.2147 | 5.1980 | 4.8516 | 3.2486 | C4 | 2.0746 | 1.4240 | 1.5087 | 3.4349 | 4.1245 | 3.8765 | 2.7702 | 2.4528 | 2.7551 | 2.3678 | 1.3755 | 4.2147 | 5.1980 | 4.8516 | 3.2486 | 3.4526 | 3.8389 | 3.3551 | 2.1702 | C5 | 1.3755 | 2.7702 | 2.4528 | 3.4349 | 1.4209 | 2.4606 | 2.8963 | 3.8325 | 5.0941 | 5.4759 | 4.8038 | 1.0838 | 2.1659 | 3.4310 | 3.9800 | 4.0024 | 5.9908 | 6.5552 | 5.5394 | C6 | 2.3678 | 3.8765 | 2.7551 | 4.1245 | 1.4209 | 1.3933 | 2.4606 | 5.0941 | 6.2442 | 6.3978 | 5.4759 | 2.1847 | 1.0842 | 2.1404 | 3.4392 | 5.3814 | 7.2116 | 7.4441 | 6.0012 | C7 | 2.7551 | 4.1245 | 2.3678 | 3.8765 | 2.4606 | 1.3933 | 1.4209 | 5.4759 | 6.3978 | 6.2442 | 5.0941 | 3.4392 | 2.1404 | 1.0842 | 2.1847 | 6.0012 | 7.4441 | 7.2116 | 5.3814 | C8 | 2.4528 | 3.4349 | 1.3755 | 2.7702 | 2.8963 | 2.4606 | 1.4209 | 4.8038 | 5.4759 | 5.0941 | 3.8325 | 3.9800 | 3.4310 | 2.1659 | 1.0838 | 5.5394 | 6.5552 | 5.9908 | 4.0024 | C9 | 2.7702 | 1.3755 | 3.4349 | 2.4528 | 3.8325 | 5.0941 | 5.4759 | 4.8038 | 1.4209 | 2.4606 | 2.8963 | 4.0024 | 5.9908 | 6.5552 | 5.5394 | 1.0838 | 2.1659 | 3.4310 | 3.9800 | C10 | 3.8765 | 2.3678 | 4.1245 | 2.7551 | 5.0941 | 6.2442 | 6.3978 | 5.4759 | 1.4209 | 1.3933 | 2.4606 | 5.3814 | 7.2116 | 7.4441 | 6.0012 | 2.1847 | 1.0842 | 2.1404 | 3.4392 | C11 | 4.1245 | 2.7551 | 3.8765 | 2.3678 | 5.4759 | 6.3978 | 6.2442 | 5.0941 | 2.4606 | 1.3933 | 1.4209 | 6.0012 | 7.4441 | 7.2116 | 5.3814 | 3.4392 | 2.1404 | 1.0842 | 2.1847 | C12 | 3.4349 | 2.4528 | 2.7702 | 1.3755 | 4.8038 | 5.4759 | 5.0941 | 3.8325 | 2.8963 | 2.4606 | 1.4209 | 5.5394 | 6.5552 | 5.9908 | 4.0024 | 3.9800 | 3.4310 | 2.1659 | 1.0838 | H13 | 2.1702 | 3.2486 | 3.4526 | 4.2147 | 1.0838 | 2.1847 | 3.4392 | 3.9800 | 4.0024 | 5.3814 | 6.0012 | 5.5394 | 2.5034 | 4.3180 | 5.0636 | 3.8735 | 6.1481 | 7.0836 | 6.3752 | H14 | 3.3551 | 4.8516 | 3.8389 | 5.1980 | 2.1659 | 1.0842 | 2.1404 | 3.4310 | 5.9908 | 7.2116 | 7.4441 | 6.5552 | 2.5034 | 2.4446 | 4.3180 | 6.1481 | 8.1407 | 8.4998 | 7.0836 | H15 | 3.8389 | 5.1980 | 3.3551 | 4.8516 | 3.4310 | 2.1404 | 1.0842 | 2.1659 | 6.5552 | 7.4441 | 7.2116 | 5.9908 | 4.3180 | 2.4446 | 2.5034 | 7.0836 | 8.4998 | 8.1407 | 6.1481 | H16 | 3.4526 | 4.2147 | 2.1702 | 3.2486 | 3.9800 | 3.4392 | 2.1847 | 1.0838 | 5.5394 | 6.0012 | 5.3814 | 4.0024 | 5.0636 | 4.3180 | 2.5034 | 6.3752 | 7.0836 | 6.1481 | 3.8735 | H17 | 3.2486 | 2.1702 | 4.2147 | 3.4526 | 4.0024 | 5.3814 | 6.0012 | 5.5394 | 1.0838 | 2.1847 | 3.4392 | 3.9800 | 3.8735 | 6.1481 | 7.0836 | 6.3752 | 2.5034 | 4.3180 | 5.0636 | H18 | 4.8516 | 3.3551 | 5.1980 | 3.8389 | 5.9908 | 7.2116 | 7.4441 | 6.5552 | 2.1659 | 1.0842 | 2.1404 | 3.4310 | 6.1481 | 8.1407 | 8.4998 | 7.0836 | 2.5034 | 2.4446 | 4.3180 | H19 | 5.1980 | 3.8389 | 4.8516 | 3.3551 | 6.5552 | 7.4441 | 7.2116 | 5.9908 | 3.4310 | 2.1404 | 1.0842 | 2.1659 | 7.0836 | 8.4998 | 8.1407 | 6.1481 | 4.3180 | 2.4446 | 2.5034 | H20 | 4.2147 | 3.4526 | 3.2486 | 2.1702 | 5.5394 | 6.0012 | 5.3814 | 4.0024 | 3.9800 | 3.4392 | 2.1847 | 1.0838 | 6.3752 | 7.0836 | 6.1481 | 3.8735 | 5.0636 | 4.3180 | 2.5034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 90.000 | C1 | C2 | C9 | 147.643 | |
C1 | C3 | C4 | 90.000 | C1 | C3 | C8 | 122.357 | |
C1 | C5 | C6 | 115.712 | C1 | C5 | H13 | 123.440 | |
C2 | C1 | C3 | 90.000 | C2 | C1 | C5 | 147.643 | |
C2 | C4 | C3 | 90.000 | C2 | C4 | C12 | 122.357 | |
C2 | C9 | C10 | 115.712 | C2 | C9 | H17 | 123.440 | |
C3 | C1 | C5 | 122.357 | C3 | C4 | C12 | 147.643 | |
C3 | C8 | C7 | 115.712 | C3 | C8 | H16 | 123.440 | |
C4 | C2 | C9 | 122.357 | C4 | C3 | C8 | 147.643 | |
C4 | C12 | C11 | 115.712 | C4 | C12 | H20 | 123.440 | |
C5 | C6 | C7 | 121.931 | C5 | C6 | H14 | 119.068 | |
C6 | C5 | H13 | 120.848 | C6 | C7 | C8 | 121.931 | |
C6 | C7 | H15 | 119.001 | C7 | C6 | H14 | 119.001 | |
C7 | C8 | H16 | 120.848 | C8 | C7 | H15 | 119.068 | |
C9 | C10 | C11 | 121.931 | C9 | C10 | H18 | 119.068 | |
C10 | C9 | H17 | 120.848 | C10 | C11 | C12 | 121.931 | |
C10 | C11 | H19 | 119.001 | C11 | C10 | H18 | 119.001 | |
C11 | C12 | H20 | 120.848 | C12 | C11 | H19 | 119.068 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.100 | |||
2 | C | -0.100 | |||
3 | C | -0.100 | |||
4 | C | -0.100 | |||
5 | C | -0.076 | |||
6 | C | -0.111 | |||
7 | C | -0.111 | |||
8 | C | -0.076 | |||
9 | C | -0.076 | |||
10 | C | -0.111 | |||
11 | C | -0.111 | |||
12 | C | -0.076 | |||
13 | H | 0.150 | |||
14 | H | 0.138 | |||
15 | H | 0.138 | |||
16 | H | 0.150 | |||
17 | H | 0.150 | |||
18 | H | 0.138 | |||
19 | H | 0.138 | |||
20 | H | 0.150 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.515 | -0.000 | 0.000 |
y | -0.000 | 20.439 | 0.000 |
z | 0.000 | 0.000 | 32.599 |
<r2> | 564.339 |
---|---|
(<r2>)1/2 | 23.756 |