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 | -539.285531 |
Energy at 298.15K | -539.295409 |
HF Energy | -539.285531 |
Nuclear repulsion energy | 759.827177 |
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 | 3121 | 3095 | 0.00 | |||
2 | Ag | 3095 | 3070 | 0.00 | |||
3 | Ag | 3086 | 3061 | 0.00 | |||
4 | Ag | 1544 | 1531 | 0.00 | |||
5 | Ag | 1488 | 1476 | 0.00 | |||
6 | Ag | 1388 | 1377 | 0.00 | |||
7 | Ag | 1266 | 1256 | 0.00 | |||
8 | Ag | 1169 | 1160 | 0.00 | |||
9 | Ag | 1012 | 1003 | 0.00 | |||
10 | Ag | 740 | 734 | 0.00 | |||
11 | Ag | 626 | 621 | 0.00 | |||
12 | Ag | 388 | 385 | 0.00 | |||
13 | Au | 948 | 940 | 0.00 | |||
14 | Au | 844 | 837 | 0.00 | |||
15 | Au | 737 | 731 | 0.00 | |||
16 | Au | 494 | 490 | 0.00 | |||
17 | Au | 120 | 119 | 0.00 | |||
18 | B1g | 915 | 908 | 0.00 | |||
19 | B1g | 751 | 745 | 0.00 | |||
20 | B1g | 474 | 470 | 0.00 | |||
21 | B1g | 233 | 231 | 0.00 | |||
22 | B1u | 3107 | 3082 | 87.44 | |||
23 | B1u | 3090 | 3065 | 23.22 | |||
24 | B1u | 3084 | 3059 | 11.50 | |||
25 | B1u | 1621 | 1608 | 5.49 | |||
26 | B1u | 1454 | 1442 | 1.01 | |||
27 | B1u | 1304 | 1294 | 3.00 | |||
28 | B1u | 1262 | 1251 | 9.28 | |||
29 | B1u | 1148 | 1138 | 3.62 | |||
30 | B1u | 892 | 885 | 1.31 | |||
31 | B1u | 644 | 639 | 0.51 | |||
32 | B1u | 230 | 228 | 1.12 | |||
33 | B2g | 949 | 941 | 0.00 | |||
34 | B2g | 888 | 881 | 0.00 | |||
35 | B2g | 824 | 817 | 0.00 | |||
36 | B2g | 761 | 755 | 0.00 | |||
37 | B2g | 573 | 568 | 0.00 | |||
38 | B2g | 266 | 263 | 0.00 | |||
39 | B2u | 3120 | 3095 | 93.87 | |||
40 | B2u | 3093 | 3068 | 0.02 | |||
41 | B2u | 1538 | 1525 | 3.50 | |||
42 | B2u | 1459 | 1447 | 1.48 | |||
43 | B2u | 1382 | 1371 | 0.13 | |||
44 | B2u | 1363 | 1352 | 3.88 | |||
45 | B2u | 1170 | 1161 | 1.90 | |||
46 | B2u | 1155 | 1145 | 0.26 | |||
47 | B2u | 1008 | 1000 | 3.81 | |||
48 | B2u | 800 | 793 | 0.01 | |||
49 | B2u | 603 | 598 | 7.36 | |||
50 | B3g | 3107 | 3082 | 0.00 | |||
51 | B3g | 3089 | 3064 | 0.00 | |||
52 | B3g | 1614 | 1601 | 0.00 | |||
53 | B3g | 1578 | 1566 | 0.00 | |||
54 | B3g | 1388 | 1377 | 0.00 | |||
55 | B3g | 1272 | 1261 | 0.00 | |||
56 | B3g | 1192 | 1182 | 0.00 | |||
57 | B3g | 1100 | 1091 | 0.00 | |||
58 | B3g | 902 | 895 | 0.00 | |||
59 | B3g | 521 | 516 | 0.00 | |||
60 | B3g | 384 | 381 | 0.00 | |||
61 | B3u | 920 | 912 | 6.21 | |||
62 | B3u | 857 | 850 | 47.59 | |||
63 | B3u | 722 | 717 | 51.15 | |||
64 | B3u | 472 | 468 | 10.21 | |||
65 | B3u | 376 | 373 | 0.05 | |||
66 | B3u | 91 | 91 | 0.74 |
A | B | C |
---|---|---|
0.07054 | 0.01483 | 0.01226 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 2.502 | 1.417 |
C2 | 0.000 | 3.690 | 0.720 |
C3 | 0.000 | 3.690 | -0.720 |
C4 | 0.000 | 2.502 | -1.417 |
C5 | 0.000 | -2.502 | -1.417 |
C6 | 0.000 | -3.690 | -0.720 |
C7 | 0.000 | -3.690 | 0.720 |
C8 | 0.000 | -2.502 | 1.417 |
C9 | 0.000 | 0.000 | 1.414 |
C10 | 0.000 | 0.000 | -1.414 |
C11 | 0.000 | 1.233 | 0.727 |
C12 | 0.000 | 1.233 | -0.727 |
C13 | 0.000 | -1.233 | -0.727 |
C14 | 0.000 | -1.233 | 0.727 |
H15 | 0.000 | 2.494 | 2.512 |
H16 | 0.000 | 4.646 | 1.252 |
H17 | 0.000 | 4.646 | -1.252 |
H18 | 0.000 | 2.494 | -2.512 |
H19 | 0.000 | -2.494 | -2.512 |
H20 | 0.000 | -4.646 | -1.252 |
H21 | 0.000 | -4.646 | 1.252 |
H22 | 0.000 | -2.494 | 2.512 |
H23 | 0.000 | 0.000 | 2.508 |
H24 | 0.000 | 0.000 | -2.508 |
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 | 1.3780 | 2.4462 | 2.8350 | 5.7507 | 6.5507 | 6.2311 | 5.0033 | 2.5017 | 3.7780 | 1.4448 | 2.4913 | 4.3062 | 3.7979 | 1.0943 | 2.1505 | 3.4243 | 3.9293 | 6.3554 | 7.6299 | 7.1494 | 5.1137 | 2.7292 | 4.6553 | C2 | 1.3780 | 1.4410 | 2.4462 | 6.5507 | 7.5201 | 7.3807 | 6.2311 | 3.7549 | 4.2630 | 2.4575 | 2.8518 | 5.1315 | 4.9232 | 2.1543 | 1.0935 | 2.1921 | 3.4467 | 6.9777 | 8.5664 | 8.3531 | 6.4381 | 4.1007 | 4.9036 | C3 | 2.4462 | 1.4410 | 1.3780 | 6.2311 | 7.3807 | 7.5201 | 6.5507 | 4.2630 | 3.7549 | 2.8518 | 2.4575 | 4.9232 | 5.1315 | 3.4467 | 2.1921 | 1.0935 | 2.1543 | 6.4381 | 8.3531 | 8.5664 | 6.9777 | 4.9036 | 4.1007 | C4 | 2.8350 | 2.4462 | 1.3780 | 5.0033 | 6.2311 | 6.5507 | 5.7507 | 3.7780 | 2.5017 | 2.4913 | 1.4448 | 3.7979 | 4.3062 | 3.9293 | 3.4243 | 2.1505 | 1.0943 | 5.1137 | 7.1494 | 7.6299 | 6.3554 | 4.6553 | 2.7292 | C5 | 5.7507 | 6.5507 | 6.2311 | 5.0033 | 1.3780 | 2.4462 | 2.8350 | 3.7780 | 2.5017 | 4.3062 | 3.7979 | 1.4448 | 2.4913 | 6.3554 | 7.6299 | 7.1494 | 5.1137 | 1.0943 | 2.1505 | 3.4243 | 3.9293 | 4.6553 | 2.7292 | C6 | 6.5507 | 7.5201 | 7.3807 | 6.2311 | 1.3780 | 1.4410 | 2.4462 | 4.2630 | 3.7549 | 5.1315 | 4.9232 | 2.4575 | 2.8518 | 6.9777 | 8.5664 | 8.3531 | 6.4381 | 2.1543 | 1.0935 | 2.1921 | 3.4467 | 4.9036 | 4.1007 | C7 | 6.2311 | 7.3807 | 7.5201 | 6.5507 | 2.4462 | 1.4410 | 1.3780 | 3.7549 | 4.2630 | 4.9232 | 5.1315 | 2.8518 | 2.4575 | 6.4381 | 8.3531 | 8.5664 | 6.9777 | 3.4467 | 2.1921 | 1.0935 | 2.1543 | 4.1007 | 4.9036 | C8 | 5.0033 | 6.2311 | 6.5507 | 5.7507 | 2.8350 | 2.4462 | 1.3780 | 2.5017 | 3.7780 | 3.7979 | 4.3062 | 2.4913 | 1.4448 | 5.1137 | 7.1494 | 7.6299 | 6.3554 | 3.9293 | 3.4243 | 2.1505 | 1.0943 | 2.7292 | 4.6553 | C9 | 2.5017 | 3.7549 | 4.2630 | 3.7780 | 3.7780 | 4.2630 | 3.7549 | 2.5017 | 2.8271 | 1.4114 | 2.4698 | 2.4698 | 1.4114 | 2.7247 | 4.6486 | 5.3564 | 4.6503 | 4.6503 | 5.3564 | 4.6486 | 2.7247 | 1.0949 | 3.9220 | C10 | 3.7780 | 4.2630 | 3.7549 | 2.5017 | 2.5017 | 3.7549 | 4.2630 | 3.7780 | 2.8271 | 2.4698 | 1.4114 | 1.4114 | 2.4698 | 4.6503 | 5.3564 | 4.6486 | 2.7247 | 2.7247 | 4.6486 | 5.3564 | 4.6503 | 3.9220 | 1.0949 | C11 | 1.4448 | 2.4575 | 2.8518 | 2.4913 | 4.3062 | 5.1315 | 4.9232 | 3.7979 | 1.4114 | 2.4698 | 1.4530 | 2.8620 | 2.4657 | 2.1855 | 3.4532 | 3.9452 | 3.4750 | 4.9368 | 6.2028 | 5.9022 | 4.1320 | 2.1669 | 3.4619 | C12 | 2.4913 | 2.8518 | 2.4575 | 1.4448 | 3.7979 | 4.9232 | 5.1315 | 4.3062 | 2.4698 | 1.4114 | 1.4530 | 2.4657 | 2.8620 | 3.4750 | 3.9452 | 3.4532 | 2.1855 | 4.1320 | 5.9022 | 6.2028 | 4.9368 | 3.4619 | 2.1669 | C13 | 4.3062 | 5.1315 | 4.9232 | 3.7979 | 1.4448 | 2.4575 | 2.8518 | 2.4913 | 2.4698 | 1.4114 | 2.8620 | 2.4657 | 1.4530 | 4.9368 | 6.2028 | 5.9022 | 4.1320 | 2.1855 | 3.4532 | 3.9452 | 3.4750 | 3.4619 | 2.1669 | C14 | 3.7979 | 4.9232 | 5.1315 | 4.3062 | 2.4913 | 2.8518 | 2.4575 | 1.4448 | 1.4114 | 2.4698 | 2.4657 | 2.8620 | 1.4530 | 4.1320 | 5.9022 | 6.2028 | 4.9368 | 3.4750 | 3.9452 | 3.4532 | 2.1855 | 2.1669 | 3.4619 | H15 | 1.0943 | 2.1543 | 3.4467 | 3.9293 | 6.3554 | 6.9777 | 6.4381 | 5.1137 | 2.7247 | 4.6503 | 2.1855 | 3.4750 | 4.9368 | 4.1320 | 2.4937 | 4.3360 | 5.0235 | 7.0786 | 8.0709 | 7.2496 | 4.9871 | 2.4935 | 5.6054 | H16 | 2.1505 | 1.0935 | 2.1921 | 3.4243 | 7.6299 | 8.5664 | 8.3531 | 7.1494 | 4.6486 | 5.3564 | 3.4532 | 3.9452 | 6.2028 | 5.9022 | 2.4937 | 2.5048 | 4.3360 | 8.0709 | 9.6233 | 9.2916 | 7.2496 | 4.8126 | 5.9773 | H17 | 3.4243 | 2.1921 | 1.0935 | 2.1505 | 7.1494 | 8.3531 | 8.5664 | 7.6299 | 5.3564 | 4.6486 | 3.9452 | 3.4532 | 5.9022 | 6.2028 | 4.3360 | 2.5048 | 2.4937 | 7.2496 | 9.2916 | 9.6233 | 8.0709 | 5.9773 | 4.8126 | H18 | 3.9293 | 3.4467 | 2.1543 | 1.0943 | 5.1137 | 6.4381 | 6.9777 | 6.3554 | 4.6503 | 2.7247 | 3.4750 | 2.1855 | 4.1320 | 4.9368 | 5.0235 | 4.3360 | 2.4937 | 4.9871 | 7.2496 | 8.0709 | 7.0786 | 5.6054 | 2.4935 | H19 | 6.3554 | 6.9777 | 6.4381 | 5.1137 | 1.0943 | 2.1543 | 3.4467 | 3.9293 | 4.6503 | 2.7247 | 4.9368 | 4.1320 | 2.1855 | 3.4750 | 7.0786 | 8.0709 | 7.2496 | 4.9871 | 2.4937 | 4.3360 | 5.0235 | 5.6054 | 2.4935 | H20 | 7.6299 | 8.5664 | 8.3531 | 7.1494 | 2.1505 | 1.0935 | 2.1921 | 3.4243 | 5.3564 | 4.6486 | 6.2028 | 5.9022 | 3.4532 | 3.9452 | 8.0709 | 9.6233 | 9.2916 | 7.2496 | 2.4937 | 2.5048 | 4.3360 | 5.9773 | 4.8126 | H21 | 7.1494 | 8.3531 | 8.5664 | 7.6299 | 3.4243 | 2.1921 | 1.0935 | 2.1505 | 4.6486 | 5.3564 | 5.9022 | 6.2028 | 3.9452 | 3.4532 | 7.2496 | 9.2916 | 9.6233 | 8.0709 | 4.3360 | 2.5048 | 2.4937 | 4.8126 | 5.9773 | H22 | 5.1137 | 6.4381 | 6.9777 | 6.3554 | 3.9293 | 3.4467 | 2.1543 | 1.0943 | 2.7247 | 4.6503 | 4.1320 | 4.9368 | 3.4750 | 2.1855 | 4.9871 | 7.2496 | 8.0709 | 7.0786 | 5.0235 | 4.3360 | 2.4937 | 2.4935 | 5.6054 | H23 | 2.7292 | 4.1007 | 4.9036 | 4.6553 | 4.6553 | 4.9036 | 4.1007 | 2.7292 | 1.0949 | 3.9220 | 2.1669 | 3.4619 | 3.4619 | 2.1669 | 2.4935 | 4.8126 | 5.9773 | 5.6054 | 5.6054 | 5.9773 | 4.8126 | 2.4935 | 5.0169 | H24 | 4.6553 | 4.9036 | 4.1007 | 2.7292 | 2.7292 | 4.1007 | 4.9036 | 4.6553 | 3.9220 | 1.0949 | 3.4619 | 2.1669 | 2.1669 | 3.4619 | 5.6054 | 5.9773 | 4.8126 | 2.4935 | 2.4935 | 4.8126 | 5.9773 | 5.6054 | 5.0169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.386 | C1 | C2 | H16 | 120.509 | |
C1 | C11 | C9 | 122.298 | C1 | C11 | C12 | 118.573 | |
C2 | C1 | C11 | 121.041 | C2 | C1 | H15 | 120.812 | |
C2 | C3 | C4 | 120.386 | C2 | C3 | H17 | 119.105 | |
C3 | C2 | H16 | 119.105 | C3 | C4 | C12 | 121.041 | |
C3 | C4 | H18 | 120.812 | C4 | C3 | H17 | 120.509 | |
C4 | C12 | C10 | 122.298 | C4 | C12 | C11 | 118.573 | |
C5 | C6 | C7 | 120.386 | C5 | C6 | H20 | 120.509 | |
C5 | C13 | C10 | 122.298 | C5 | C13 | C14 | 118.573 | |
C6 | C5 | C13 | 121.041 | C6 | C5 | H19 | 120.812 | |
C6 | C7 | C8 | 120.386 | C6 | C7 | H21 | 119.105 | |
C7 | C6 | H20 | 119.105 | C7 | C8 | C14 | 121.041 | |
C7 | C8 | H22 | 120.812 | C8 | C7 | H21 | 120.509 | |
C8 | C14 | C9 | 122.298 | C8 | C14 | C13 | 118.573 | |
C9 | C11 | C12 | 119.130 | C9 | C14 | C13 | 119.130 | |
C10 | C12 | C11 | 119.130 | C10 | C13 | C14 | 119.130 | |
C11 | C1 | H15 | 118.147 | C11 | C9 | C14 | 121.741 | |
C11 | C9 | H23 | 119.130 | C12 | C4 | H18 | 118.147 | |
C12 | C10 | C13 | 121.741 | C12 | C10 | H24 | 119.130 | |
C13 | C5 | H19 | 118.147 | C13 | C10 | H24 | 119.130 | |
C14 | C8 | H22 | 118.147 | C14 | C9 | H23 | 119.130 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.175 | |||
2 | C | -0.109 | |||
3 | C | -0.109 | |||
4 | C | -0.175 | |||
5 | C | -0.175 | |||
6 | C | -0.109 | |||
7 | C | -0.109 | |||
8 | C | -0.175 | |||
9 | C | -0.304 | |||
10 | C | -0.304 | |||
11 | C | 0.186 | |||
12 | C | 0.186 | |||
13 | C | 0.186 | |||
14 | C | 0.186 | |||
15 | H | 0.100 | |||
16 | H | 0.101 | |||
17 | H | 0.101 | |||
18 | H | 0.100 | |||
19 | H | 0.100 | |||
20 | H | 0.101 | |||
21 | H | 0.101 | |||
22 | H | 0.100 | |||
23 | H | 0.098 | |||
24 | H | 0.098 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.610 | 0.000 | 0.000 |
y | 0.000 | 41.889 | 0.000 |
z | 0.000 | 0.000 | 23.009 |
<r2> | 812.057 |
---|---|
(<r2>)1/2 | 28.497 |