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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -308.812055 |
Energy at 298.15K | -308.823374 |
HF Energy | -308.812055 |
Nuclear repulsion energy | 243.978342 |
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 | 3776 | 3727 | 0.00 | |||
2 | Ag | 2964 | 2925 | 0.00 | |||
3 | Ag | 2910 | 2872 | 0.00 | |||
4 | Ag | 1490 | 1471 | 0.00 | |||
5 | Ag | 1465 | 1446 | 0.00 | |||
6 | Ag | 1413 | 1395 | 0.00 | |||
7 | Ag | 1348 | 1330 | 0.00 | |||
8 | Ag | 1237 | 1221 | 0.00 | |||
9 | Ag | 1035 | 1021 | 0.00 | |||
10 | Ag | 1027 | 1013 | 0.00 | |||
11 | Ag | 996 | 983 | 0.00 | |||
12 | Ag | 354 | 350 | 0.00 | |||
13 | Ag | 331 | 327 | 0.00 | |||
14 | Au | 3022 | 2982 | 88.16 | |||
15 | Au | 2936 | 2898 | 78.00 | |||
16 | Au | 1296 | 1279 | 1.78 | |||
17 | Au | 1190 | 1175 | 1.32 | |||
18 | Au | 927 | 915 | 1.05 | |||
19 | Au | 740 | 730 | 0.80 | |||
20 | Au | 226 | 223 | 210.68 | |||
21 | Au | 78 | 77 | 19.53 | |||
22 | Au | 75 | 74 | 0.34 | |||
23 | Bg | 2996 | 2957 | 0.00 | |||
24 | Bg | 2938 | 2899 | 0.00 | |||
25 | Bg | 1291 | 1275 | 0.00 | |||
26 | Bg | 1260 | 1243 | 0.00 | |||
27 | Bg | 1148 | 1133 | 0.00 | |||
28 | Bg | 798 | 787 | 0.00 | |||
29 | Bg | 227 | 224 | 0.00 | |||
30 | Bg | 143 | 141 | 0.00 | |||
31 | Bu | 3776 | 3727 | 41.05 | |||
32 | Bu | 2973 | 2934 | 78.02 | |||
33 | Bu | 2909 | 2871 | 116.78 | |||
34 | Bu | 1496 | 1477 | 5.28 | |||
35 | Bu | 1472 | 1453 | 3.33 | |||
36 | Bu | 1418 | 1399 | 13.50 | |||
37 | Bu | 1280 | 1263 | 55.43 | |||
38 | Bu | 1182 | 1167 | 36.41 | |||
39 | Bu | 1022 | 1008 | 233.30 | |||
40 | Bu | 957 | 945 | 3.57 | |||
41 | Bu | 512 | 505 | 40.94 | |||
42 | Bu | 137 | 136 | 5.58 |
A | B | C |
---|---|---|
0.57368 | 0.03797 | 0.03659 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.493 | 2.678 | 0.000 |
O2 | -1.493 | -2.678 | 0.000 |
C3 | 1.493 | 1.244 | 0.000 |
C4 | -1.493 | -1.244 | 0.000 |
C5 | 0.049 | 0.764 | 0.000 |
C6 | -0.049 | -0.764 | 0.000 |
H7 | 2.407 | 2.981 | 0.000 |
H8 | -2.407 | -2.981 | 0.000 |
H9 | -0.458 | 1.178 | 0.881 |
H10 | -0.458 | 1.178 | -0.881 |
H11 | 0.458 | -1.178 | 0.881 |
H12 | 0.458 | -1.178 | -0.881 |
H13 | -2.015 | -0.857 | -0.890 |
H14 | -2.015 | -0.857 | 0.890 |
H15 | 2.015 | 0.857 | -0.890 |
H16 | 2.015 | 0.857 | 0.890 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 6.1313 | 1.4332 | 4.9293 | 2.3972 | 3.7712 | 0.9635 | 6.8729 | 2.6134 | 2.6134 | 4.0881 | 4.0881 | 5.0587 | 5.0587 | 2.0927 | 2.0927 | O2 | 6.1313 | 4.9293 | 1.4332 | 3.7712 | 2.3972 | 6.8729 | 0.9635 | 4.0881 | 4.0881 | 2.6134 | 2.6134 | 2.0927 | 2.0927 | 5.0587 | 5.0587 | C3 | 1.4332 | 4.9293 | 3.8872 | 1.5216 | 2.5321 | 1.9630 | 5.7507 | 2.1414 | 2.1414 | 2.7776 | 2.7776 | 4.1850 | 4.1850 | 1.1020 | 1.1020 | C4 | 4.9293 | 1.4332 | 3.8872 | 2.5321 | 1.5216 | 5.7507 | 1.9630 | 2.7776 | 2.7776 | 2.1414 | 2.1414 | 1.1020 | 1.1020 | 4.1850 | 4.1850 | C5 | 2.3972 | 3.7712 | 1.5216 | 2.5321 | 1.5309 | 3.2370 | 4.4791 | 1.0973 | 1.0973 | 2.1710 | 2.1710 | 2.7713 | 2.7713 | 2.1598 | 2.1598 | C6 | 3.7712 | 2.3972 | 2.5321 | 1.5216 | 1.5309 | 4.4791 | 3.2370 | 2.1710 | 2.1710 | 1.0973 | 1.0973 | 2.1598 | 2.1598 | 2.7713 | 2.7713 | H7 | 0.9635 | 6.8729 | 1.9630 | 5.7507 | 3.2370 | 4.4791 | 7.6641 | 3.4982 | 3.4982 | 4.6773 | 4.6773 | 5.9230 | 5.9230 | 2.3366 | 2.3366 | H8 | 6.8729 | 0.9635 | 5.7507 | 1.9630 | 4.4791 | 3.2370 | 7.6641 | 4.6773 | 4.6773 | 3.4982 | 3.4982 | 2.3366 | 2.3366 | 5.9230 | 5.9230 | H9 | 2.6134 | 4.0881 | 2.1414 | 2.7776 | 1.0973 | 2.1710 | 3.4982 | 4.6773 | 1.7613 | 2.5276 | 3.0808 | 3.1145 | 2.5624 | 3.0582 | 2.4937 | H10 | 2.6134 | 4.0881 | 2.1414 | 2.7776 | 1.0973 | 2.1710 | 3.4982 | 4.6773 | 1.7613 | 3.0808 | 2.5276 | 2.5624 | 3.1145 | 2.4937 | 3.0582 | H11 | 4.0881 | 2.6134 | 2.7776 | 2.1414 | 2.1710 | 1.0973 | 4.6773 | 3.4982 | 2.5276 | 3.0808 | 1.7613 | 3.0582 | 2.4937 | 3.1145 | 2.5624 | H12 | 4.0881 | 2.6134 | 2.7776 | 2.1414 | 2.1710 | 1.0973 | 4.6773 | 3.4982 | 3.0808 | 2.5276 | 1.7613 | 2.4937 | 3.0582 | 2.5624 | 3.1145 | H13 | 5.0587 | 2.0927 | 4.1850 | 1.1020 | 2.7713 | 2.1598 | 5.9230 | 2.3366 | 3.1145 | 2.5624 | 3.0582 | 2.4937 | 1.7795 | 4.3794 | 4.7272 | H14 | 5.0587 | 2.0927 | 4.1850 | 1.1020 | 2.7713 | 2.1598 | 5.9230 | 2.3366 | 2.5624 | 3.1145 | 2.4937 | 3.0582 | 1.7795 | 4.7272 | 4.3794 | H15 | 2.0927 | 5.0587 | 1.1020 | 4.1850 | 2.1598 | 2.7713 | 2.3366 | 5.9230 | 3.0582 | 2.4937 | 3.1145 | 2.5624 | 4.3794 | 4.7272 | 1.7795 | H16 | 2.0927 | 5.0587 | 1.1020 | 4.1850 | 2.1598 | 2.7713 | 2.3366 | 5.9230 | 2.4937 | 3.0582 | 2.5624 | 3.1145 | 4.7272 | 4.3794 | 1.7795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | C5 | 108.742 | O1 | C3 | H15 | 110.523 | |
O1 | C3 | H16 | 110.523 | O2 | C4 | C6 | 108.742 | |
O2 | C4 | H13 | 110.523 | O2 | C4 | H14 | 110.523 | |
C3 | O1 | H7 | 108.835 | C3 | C5 | C6 | 112.549 | |
C3 | C5 | H9 | 108.441 | C3 | C5 | H10 | 108.441 | |
C4 | O2 | H8 | 108.835 | C4 | C6 | C5 | 112.549 | |
C4 | C6 | H11 | 108.441 | C4 | C6 | H12 | 108.441 | |
C5 | C3 | H15 | 109.801 | C5 | C3 | H16 | 109.801 | |
C5 | C6 | H11 | 110.260 | C5 | C6 | H12 | 110.260 | |
C6 | C4 | H13 | 109.801 | C6 | C4 | H14 | 109.801 | |
C6 | C5 | H9 | 110.260 | C6 | C5 | H10 | 110.260 | |
H9 | C5 | H10 | 106.691 | H11 | C6 | H12 | 106.691 | |
H13 | C4 | H14 | 107.442 | H15 | C3 | H16 | 107.442 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.586 | |||
2 | O | -0.586 | |||
3 | C | 0.004 | |||
4 | C | 0.004 | |||
5 | C | -0.092 | |||
6 | C | -0.092 | |||
7 | H | 0.204 | |||
8 | H | 0.204 | |||
9 | H | 0.123 | |||
10 | H | 0.123 | |||
11 | H | 0.123 | |||
12 | H | 0.123 | |||
13 | H | 0.112 | |||
14 | H | 0.112 | |||
15 | H | 0.112 | |||
16 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.824 | 1.327 | 0.000 |
y | 1.327 | 10.671 | 0.000 |
z | 0.000 | 0.000 | 8.092 |
<r2> | 287.469 |
---|---|
(<r2>)1/2 | 16.955 |