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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -539.454087 |
Energy at 298.15K | -539.464438 |
HF Energy | -539.454087 |
Nuclear repulsion energy | 768.521609 |
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 | 3222 | 3081 | 0.00 | |||
2 | Ag | 3195 | 3056 | 0.00 | |||
3 | Ag | 3188 | 3049 | 0.00 | |||
4 | Ag | 1637 | 1565 | 0.00 | |||
5 | Ag | 1532 | 1465 | 0.00 | |||
6 | Ag | 1468 | 1404 | 0.00 | |||
7 | Ag | 1301 | 1245 | 0.00 | |||
8 | Ag | 1200 | 1148 | 0.00 | |||
9 | Ag | 1039 | 993 | 0.00 | |||
10 | Ag | 776 | 742 | 0.00 | |||
11 | Ag | 644 | 616 | 0.00 | |||
12 | Ag | 401 | 384 | 0.00 | |||
13 | Au | 1011 | 967 | 0.00 | |||
14 | Au | 870 | 832 | 0.00 | |||
15 | Au | 765 | 731 | 0.00 | |||
16 | Au | 508 | 486 | 0.00 | |||
17 | Au | 117 | 112 | 0.00 | |||
18 | B1g | 985 | 942 | 0.00 | |||
19 | B1g | 773 | 739 | 0.00 | |||
20 | B1g | 484 | 463 | 0.00 | |||
21 | B1g | 234 | 224 | 0.00 | |||
22 | B1u | 3209 | 3069 | 58.20 | |||
23 | B1u | 3190 | 3051 | 8.26 | |||
24 | B1u | 3186 | 3047 | 13.73 | |||
25 | B1u | 1712 | 1637 | 6.31 | |||
26 | B1u | 1504 | 1438 | 1.57 | |||
27 | B1u | 1355 | 1296 | 6.95 | |||
28 | B1u | 1293 | 1237 | 4.82 | |||
29 | B1u | 1185 | 1134 | 8.28 | |||
30 | B1u | 923 | 883 | 1.99 | |||
31 | B1u | 665 | 636 | 0.94 | |||
32 | B1u | 236 | 226 | 1.44 | |||
33 | B2g | 1011 | 967 | 0.00 | |||
34 | B2g | 919 | 879 | 0.00 | |||
35 | B2g | 847 | 810 | 0.00 | |||
36 | B2g | 787 | 752 | 0.00 | |||
37 | B2g | 596 | 570 | 0.00 | |||
38 | B2g | 269 | 257 | 0.00 | |||
39 | B2u | 3221 | 3081 | 55.35 | |||
40 | B2u | 3194 | 3055 | 0.00 | |||
41 | B2u | 1612 | 1542 | 6.70 | |||
42 | B2u | 1491 | 1427 | 1.73 | |||
43 | B2u | 1448 | 1385 | 1.26 | |||
44 | B2u | 1369 | 1310 | 5.34 | |||
45 | B2u | 1202 | 1149 | 1.32 | |||
46 | B2u | 1144 | 1094 | 3.55 | |||
47 | B2u | 1032 | 987 | 6.32 | |||
48 | B2u | 832 | 795 | 0.00 | |||
49 | B2u | 620 | 593 | 8.50 | |||
50 | B3g | 3209 | 3069 | 0.00 | |||
51 | B3g | 3190 | 3051 | 0.00 | |||
52 | B3g | 1720 | 1645 | 0.00 | |||
53 | B3g | 1659 | 1587 | 0.00 | |||
54 | B3g | 1421 | 1359 | 0.00 | |||
55 | B3g | 1300 | 1243 | 0.00 | |||
56 | B3g | 1211 | 1158 | 0.00 | |||
57 | B3g | 1140 | 1091 | 0.00 | |||
58 | B3g | 933 | 893 | 0.00 | |||
59 | B3g | 539 | 515 | 0.00 | |||
60 | B3g | 400 | 383 | 0.00 | |||
61 | B3u | 989 | 946 | 3.75 | |||
62 | B3u | 905 | 865 | 64.82 | |||
63 | B3u | 740 | 708 | 84.89 | |||
64 | B3u | 478 | 457 | 30.11 | |||
65 | B3u | 386 | 369 | 0.09 | |||
66 | B3u | 90 | 86 | 1.51 |
A | B | C |
---|---|---|
0.07213 | 0.01518 | 0.01254 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 2.468 | 1.401 |
C2 | 0.000 | 3.641 | 0.711 |
C3 | 0.000 | 3.641 | -0.711 |
C4 | 0.000 | 2.468 | -1.401 |
C5 | 0.000 | -2.468 | -1.401 |
C6 | 0.000 | -3.641 | -0.711 |
C7 | 0.000 | -3.641 | 0.711 |
C8 | 0.000 | -2.468 | 1.401 |
C9 | 0.000 | 0.000 | 1.396 |
C10 | 0.000 | 0.000 | -1.396 |
C11 | 0.000 | 1.217 | 0.717 |
C12 | 0.000 | 1.217 | -0.717 |
C13 | 0.000 | -1.217 | -0.717 |
C14 | 0.000 | -1.217 | 0.717 |
H15 | 0.000 | 2.469 | 2.486 |
H16 | 0.000 | 4.584 | 1.244 |
H17 | 0.000 | 4.584 | -1.244 |
H18 | 0.000 | 2.469 | -2.486 |
H19 | 0.000 | -2.469 | -2.486 |
H20 | 0.000 | -4.584 | -1.244 |
H21 | 0.000 | -4.584 | 1.244 |
H22 | 0.000 | -2.469 | 2.486 |
H23 | 0.000 | 0.000 | 2.482 |
H24 | 0.000 | 0.000 | -2.482 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3606 | 2.4152 | 2.8015 | 5.6760 | 6.4637 | 6.1480 | 4.9365 | 2.4683 | 3.7304 | 1.4262 | 2.4598 | 4.2501 | 3.7479 | 1.0848 | 2.1221 | 3.3871 | 3.8863 | 6.2831 | 7.5323 | 7.0545 | 5.0547 | 2.6948 | 4.6010 | C2 | 1.3606 | 1.4213 | 2.4152 | 6.4637 | 7.4192 | 7.2818 | 6.1480 | 3.7049 | 4.2066 | 2.4242 | 2.8132 | 5.0631 | 4.8577 | 2.1271 | 1.0838 | 2.1704 | 3.4044 | 6.8952 | 8.4544 | 8.2427 | 6.3622 | 4.0490 | 4.8426 | C3 | 2.4152 | 1.4213 | 1.3606 | 6.1480 | 7.2818 | 7.4192 | 6.4637 | 4.2066 | 3.7049 | 2.8132 | 2.4242 | 4.8577 | 5.0631 | 3.4044 | 2.1704 | 1.0838 | 2.1271 | 6.3622 | 8.2427 | 8.4544 | 6.8952 | 4.8426 | 4.0490 | C4 | 2.8015 | 2.4152 | 1.3606 | 4.9365 | 6.1480 | 6.4637 | 5.6760 | 3.7304 | 2.4683 | 2.4598 | 1.4262 | 3.7479 | 4.2501 | 3.8863 | 3.3871 | 2.1221 | 1.0848 | 5.0547 | 7.0545 | 7.5323 | 6.2831 | 4.6010 | 2.6948 | C5 | 5.6760 | 6.4637 | 6.1480 | 4.9365 | 1.3606 | 2.4152 | 2.8015 | 3.7304 | 2.4683 | 4.2501 | 3.7479 | 1.4262 | 2.4598 | 6.2831 | 7.5323 | 7.0545 | 5.0547 | 1.0848 | 2.1221 | 3.3871 | 3.8863 | 4.6010 | 2.6948 | C6 | 6.4637 | 7.4192 | 7.2818 | 6.1480 | 1.3606 | 1.4213 | 2.4152 | 4.2066 | 3.7049 | 5.0631 | 4.8577 | 2.4242 | 2.8132 | 6.8952 | 8.4544 | 8.2427 | 6.3622 | 2.1271 | 1.0838 | 2.1704 | 3.4044 | 4.8426 | 4.0490 | C7 | 6.1480 | 7.2818 | 7.4192 | 6.4637 | 2.4152 | 1.4213 | 1.3606 | 3.7049 | 4.2066 | 4.8577 | 5.0631 | 2.8132 | 2.4242 | 6.3622 | 8.2427 | 8.4544 | 6.8952 | 3.4044 | 2.1704 | 1.0838 | 2.1271 | 4.0490 | 4.8426 | C8 | 4.9365 | 6.1480 | 6.4637 | 5.6760 | 2.8015 | 2.4152 | 1.3606 | 2.4683 | 3.7304 | 3.7479 | 4.2501 | 2.4598 | 1.4262 | 5.0547 | 7.0545 | 7.5323 | 6.2831 | 3.8863 | 3.3871 | 2.1221 | 1.0848 | 2.6948 | 4.6010 | C9 | 2.4683 | 3.7049 | 4.2066 | 3.7304 | 3.7304 | 4.2066 | 3.7049 | 2.4683 | 2.7926 | 1.3936 | 2.4384 | 2.4384 | 1.3936 | 2.6983 | 4.5870 | 5.2904 | 4.6004 | 4.6004 | 5.2904 | 4.5870 | 2.6983 | 1.0859 | 3.8785 | C10 | 3.7304 | 4.2066 | 3.7049 | 2.4683 | 2.4683 | 3.7049 | 4.2066 | 3.7304 | 2.7926 | 2.4384 | 1.3936 | 1.3936 | 2.4384 | 4.6004 | 5.2904 | 4.5870 | 2.6983 | 2.6983 | 4.5870 | 5.2904 | 4.6004 | 3.8785 | 1.0859 | C11 | 1.4262 | 2.4242 | 2.8132 | 2.4598 | 4.2501 | 5.0631 | 4.8577 | 3.7479 | 1.3936 | 2.4384 | 1.4337 | 2.8244 | 2.4335 | 2.1670 | 3.4087 | 3.8969 | 3.4385 | 4.8824 | 6.1236 | 5.8252 | 4.0879 | 2.1440 | 3.4226 | C12 | 2.4598 | 2.8132 | 2.4242 | 1.4262 | 3.7479 | 4.8577 | 5.0631 | 4.2501 | 2.4384 | 1.3936 | 1.4337 | 2.4335 | 2.8244 | 3.4385 | 3.8969 | 3.4087 | 2.1670 | 4.0879 | 5.8252 | 6.1236 | 4.8824 | 3.4226 | 2.1440 | C13 | 4.2501 | 5.0631 | 4.8577 | 3.7479 | 1.4262 | 2.4242 | 2.8132 | 2.4598 | 2.4384 | 1.3936 | 2.8244 | 2.4335 | 1.4337 | 4.8824 | 6.1236 | 5.8252 | 4.0879 | 2.1670 | 3.4087 | 3.8969 | 3.4385 | 3.4226 | 2.1440 | C14 | 3.7479 | 4.8577 | 5.0631 | 4.2501 | 2.4598 | 2.8132 | 2.4242 | 1.4262 | 1.3936 | 2.4384 | 2.4335 | 2.8244 | 1.4337 | 4.0879 | 5.8252 | 6.1236 | 4.8824 | 3.4385 | 3.8969 | 3.4087 | 2.1670 | 2.1440 | 3.4226 | H15 | 1.0848 | 2.1271 | 3.4044 | 3.8863 | 6.2831 | 6.8952 | 6.3622 | 5.0547 | 2.6983 | 4.6004 | 2.1670 | 3.4385 | 4.8824 | 4.0879 | 2.4533 | 4.2878 | 4.9712 | 7.0065 | 7.9785 | 7.1617 | 4.9374 | 2.4687 | 5.5474 | H16 | 2.1221 | 1.0838 | 2.1704 | 3.3871 | 7.5323 | 8.4544 | 8.2427 | 7.0545 | 4.5870 | 5.2904 | 3.4087 | 3.8969 | 6.1236 | 5.8252 | 2.4533 | 2.4877 | 4.2878 | 7.9785 | 9.5005 | 9.1690 | 7.1617 | 4.7488 | 5.9077 | H17 | 3.3871 | 2.1704 | 1.0838 | 2.1221 | 7.0545 | 8.2427 | 8.4544 | 7.5323 | 5.2904 | 4.5870 | 3.8969 | 3.4087 | 5.8252 | 6.1236 | 4.2878 | 2.4877 | 2.4533 | 7.1617 | 9.1690 | 9.5005 | 7.9785 | 5.9077 | 4.7488 | H18 | 3.8863 | 3.4044 | 2.1271 | 1.0848 | 5.0547 | 6.3622 | 6.8952 | 6.2831 | 4.6004 | 2.6983 | 3.4385 | 2.1670 | 4.0879 | 4.8824 | 4.9712 | 4.2878 | 2.4533 | 4.9374 | 7.1617 | 7.9785 | 7.0065 | 5.5474 | 2.4687 | H19 | 6.2831 | 6.8952 | 6.3622 | 5.0547 | 1.0848 | 2.1271 | 3.4044 | 3.8863 | 4.6004 | 2.6983 | 4.8824 | 4.0879 | 2.1670 | 3.4385 | 7.0065 | 7.9785 | 7.1617 | 4.9374 | 2.4533 | 4.2878 | 4.9712 | 5.5474 | 2.4687 | H20 | 7.5323 | 8.4544 | 8.2427 | 7.0545 | 2.1221 | 1.0838 | 2.1704 | 3.3871 | 5.2904 | 4.5870 | 6.1236 | 5.8252 | 3.4087 | 3.8969 | 7.9785 | 9.5005 | 9.1690 | 7.1617 | 2.4533 | 2.4877 | 4.2878 | 5.9077 | 4.7488 | H21 | 7.0545 | 8.2427 | 8.4544 | 7.5323 | 3.3871 | 2.1704 | 1.0838 | 2.1221 | 4.5870 | 5.2904 | 5.8252 | 6.1236 | 3.8969 | 3.4087 | 7.1617 | 9.1690 | 9.5005 | 7.9785 | 4.2878 | 2.4877 | 2.4533 | 4.7488 | 5.9077 | H22 | 5.0547 | 6.3622 | 6.8952 | 6.2831 | 3.8863 | 3.4044 | 2.1271 | 1.0848 | 2.6983 | 4.6004 | 4.0879 | 4.8824 | 3.4385 | 2.1670 | 4.9374 | 7.1617 | 7.9785 | 7.0065 | 4.9712 | 4.2878 | 2.4533 | 2.4687 | 5.5474 | H23 | 2.6948 | 4.0490 | 4.8426 | 4.6010 | 4.6010 | 4.8426 | 4.0490 | 2.6948 | 1.0859 | 3.8785 | 2.1440 | 3.4226 | 3.4226 | 2.1440 | 2.4687 | 4.7488 | 5.9077 | 5.5474 | 5.5474 | 5.9077 | 4.7488 | 2.4687 | 4.9643 | H24 | 4.6010 | 4.8426 | 4.0490 | 2.6948 | 2.6948 | 4.0490 | 4.8426 | 4.6010 | 3.8785 | 1.0859 | 3.4226 | 2.1440 | 2.1440 | 3.4226 | 5.5474 | 5.9077 | 4.7488 | 2.4687 | 2.4687 | 4.7488 | 5.9077 | 5.5474 | 4.9643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.476 | C1 | C2 | H16 | 120.053 | |
C1 | C11 | C9 | 122.165 | C1 | C11 | C12 | 118.655 | |
C2 | C1 | C11 | 120.868 | C2 | C1 | H15 | 120.453 | |
C2 | C3 | C4 | 120.476 | C2 | C3 | H17 | 119.471 | |
C3 | C2 | H16 | 119.471 | C3 | C4 | C12 | 120.868 | |
C3 | C4 | H18 | 120.453 | C4 | C3 | H17 | 120.053 | |
C4 | C12 | C10 | 122.165 | C4 | C12 | C11 | 118.655 | |
C5 | C6 | C7 | 120.476 | C5 | C6 | H20 | 120.053 | |
C5 | C13 | C10 | 122.165 | C5 | C13 | C14 | 118.655 | |
C6 | C5 | C13 | 120.868 | C6 | C5 | H19 | 120.453 | |
C6 | C7 | C8 | 120.476 | C6 | C7 | H21 | 119.471 | |
C7 | C6 | H20 | 119.471 | C7 | C8 | C14 | 120.868 | |
C7 | C8 | H22 | 120.453 | C8 | C7 | H21 | 120.053 | |
C8 | C14 | C9 | 122.165 | C8 | C14 | C13 | 118.655 | |
C9 | C11 | C12 | 119.180 | C9 | C14 | C13 | 119.180 | |
C10 | C12 | C11 | 119.180 | C10 | C13 | C14 | 119.180 | |
C11 | C1 | H15 | 118.679 | C11 | C9 | C14 | 121.640 | |
C11 | C9 | H23 | 119.180 | C12 | C4 | H18 | 118.679 | |
C12 | C10 | C13 | 121.640 | C12 | C10 | H24 | 119.180 | |
C13 | C5 | H19 | 118.679 | C13 | C10 | H24 | 119.180 | |
C14 | C8 | H22 | 118.679 | C14 | C9 | H23 | 119.180 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.072 | |||
2 | C | -0.106 | |||
3 | C | -0.106 | |||
4 | C | -0.072 | |||
5 | C | -0.072 | |||
6 | C | -0.106 | |||
7 | C | -0.106 | |||
8 | C | -0.072 | |||
9 | C | -0.029 | |||
10 | C | -0.029 | |||
11 | C | -0.061 | |||
12 | C | -0.061 | |||
13 | C | -0.061 | |||
14 | C | -0.061 | |||
15 | H | 0.098 | |||
16 | H | 0.109 | |||
17 | H | 0.109 | |||
18 | H | 0.098 | |||
19 | H | 0.098 | |||
20 | H | 0.109 | |||
21 | H | 0.109 | |||
22 | H | 0.098 | |||
23 | H | 0.094 | |||
24 | H | 0.094 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.525 | 0.000 | 0.000 |
y | 0.000 | 39.363 | 0.000 |
z | 0.000 | 0.000 | 22.798 |
<r2> | 794.854 |
---|---|
(<r2>)1/2 | 28.193 |