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 | -233.056387 |
Energy at 298.15K | -233.066174 |
Nuclear repulsion energy | 208.989709 |
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 | 3279 | 2979 | 0.00 | |||
2 | Ag | 3275 | 2975 | 0.00 | |||
3 | Ag | 3231 | 2935 | 0.00 | |||
4 | Ag | 3153 | 2864 | 0.00 | |||
5 | Ag | 1898 | 1725 | 0.00 | |||
6 | Ag | 1611 | 1463 | 0.00 | |||
7 | Ag | 1540 | 1399 | 0.00 | |||
8 | Ag | 1467 | 1333 | 0.00 | |||
9 | Ag | 1431 | 1300 | 0.00 | |||
10 | Ag | 1273 | 1157 | 0.00 | |||
11 | Ag | 1167 | 1060 | 0.00 | |||
12 | Ag | 1000 | 909 | 0.00 | |||
13 | Ag | 458 | 416 | 0.00 | |||
14 | Ag | 357 | 325 | 0.00 | |||
15 | Au | 3197 | 2904 | 80.42 | |||
16 | Au | 1596 | 1450 | 13.44 | |||
17 | Au | 1167 | 1060 | 6.37 | |||
18 | Au | 1123 | 1020 | 81.84 | |||
19 | Au | 847 | 770 | 2.50 | |||
20 | Au | 250 | 227 | 1.42 | |||
21 | Au | 174 | 158 | 0.39 | |||
22 | Au | 107 | 97 | 1.43 | |||
23 | Bg | 3196 | 2904 | 0.00 | |||
24 | Bg | 1597 | 1450 | 0.00 | |||
25 | Bg | 1169 | 1062 | 0.00 | |||
26 | Bg | 1073 | 975 | 0.00 | |||
27 | Bg | 957 | 870 | 0.00 | |||
28 | Bg | 366 | 332 | 0.00 | |||
29 | Bg | 204 | 185 | 0.00 | |||
30 | Bu | 3288 | 2987 | 85.68 | |||
31 | Bu | 3272 | 2973 | 25.41 | |||
32 | Bu | 3231 | 2935 | 42.23 | |||
33 | Bu | 3152 | 2864 | 116.24 | |||
34 | Bu | 1838 | 1669 | 3.79 | |||
35 | Bu | 1606 | 1459 | 17.87 | |||
36 | Bu | 1533 | 1392 | 14.69 | |||
37 | Bu | 1443 | 1311 | 3.10 | |||
38 | Bu | 1367 | 1242 | 2.73 | |||
39 | Bu | 1168 | 1062 | 1.24 | |||
40 | Bu | 996 | 905 | 19.42 | |||
41 | Bu | 581 | 528 | 0.21 | |||
42 | Bu | 151 | 137 | 1.53 |
A | B | C |
---|---|---|
0.78816 | 0.04046 | 0.03904 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.318 | -3.166 | 0.000 |
C2 | 0.318 | 3.166 | 0.000 |
C3 | 0.325 | 0.657 | 0.000 |
C4 | -0.325 | -0.657 | 0.000 |
C5 | -0.325 | 1.809 | 0.000 |
C6 | 0.325 | -1.809 | 0.000 |
H7 | -1.400 | -3.092 | 0.000 |
H8 | 1.400 | 3.092 | 0.000 |
H9 | -0.016 | -3.737 | 0.875 |
H10 | -0.016 | -3.737 | -0.875 |
H11 | 0.016 | 3.737 | 0.875 |
H12 | 0.016 | 3.737 | -0.875 |
H13 | 1.405 | 0.658 | 0.000 |
H14 | -1.405 | -0.658 | 0.000 |
H15 | -1.406 | 1.796 | 0.000 |
H16 | 1.406 | -1.796 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 6.3634 | 3.8767 | 2.5086 | 4.9752 | 1.5011 | 1.0847 | 6.4890 | 1.0875 | 1.0875 | 6.9664 | 6.9664 | 4.1942 | 2.7332 | 5.0796 | 2.2014 | C2 | 6.3634 | 2.5086 | 3.8767 | 1.5011 | 4.9752 | 6.4890 | 1.0847 | 6.9664 | 6.9664 | 1.0875 | 1.0875 | 2.7332 | 4.1942 | 2.2014 | 5.0796 | C3 | 3.8767 | 2.5086 | 1.4665 | 1.3231 | 2.4666 | 4.1268 | 2.6611 | 4.4938 | 4.4938 | 3.2168 | 3.2168 | 1.0798 | 2.1735 | 2.0718 | 2.6806 | C4 | 2.5086 | 3.8767 | 1.4665 | 2.4666 | 1.3231 | 2.6611 | 4.1268 | 3.2168 | 3.2168 | 4.4938 | 4.4938 | 2.1735 | 1.0798 | 2.6806 | 2.0718 | C5 | 4.9752 | 1.5011 | 1.3231 | 2.4666 | 3.6767 | 5.0175 | 2.1495 | 5.6238 | 5.6238 | 2.1445 | 2.1445 | 2.0782 | 2.6935 | 1.0804 | 3.9993 | C6 | 1.5011 | 4.9752 | 2.4666 | 1.3231 | 3.6767 | 2.1495 | 5.0175 | 2.1445 | 2.1445 | 5.6238 | 5.6238 | 2.6935 | 2.0782 | 3.9993 | 1.0804 | H7 | 1.0847 | 6.4890 | 4.1268 | 2.6611 | 5.0175 | 2.1495 | 6.7877 | 1.7597 | 1.7597 | 7.0290 | 7.0290 | 4.6829 | 2.4335 | 4.8877 | 3.0902 | H8 | 6.4890 | 1.0847 | 2.6611 | 4.1268 | 2.1495 | 5.0175 | 6.7877 | 7.0290 | 7.0290 | 1.7597 | 1.7597 | 2.4335 | 4.6829 | 3.0902 | 4.8877 | H9 | 1.0875 | 6.9664 | 4.4938 | 3.2168 | 5.6238 | 2.1445 | 1.7597 | 7.0290 | 1.7494 | 7.4748 | 7.6767 | 4.7017 | 3.4893 | 5.7718 | 2.5603 | H10 | 1.0875 | 6.9664 | 4.4938 | 3.2168 | 5.6238 | 2.1445 | 1.7597 | 7.0290 | 1.7494 | 7.6767 | 7.4748 | 4.7017 | 3.4893 | 5.7718 | 2.5603 | H11 | 6.9664 | 1.0875 | 3.2168 | 4.4938 | 2.1445 | 5.6238 | 7.0290 | 1.7597 | 7.4748 | 7.6767 | 1.7494 | 3.4893 | 4.7017 | 2.5603 | 5.7718 | H12 | 6.9664 | 1.0875 | 3.2168 | 4.4938 | 2.1445 | 5.6238 | 7.0290 | 1.7597 | 7.6767 | 7.4748 | 1.7494 | 3.4893 | 4.7017 | 2.5603 | 5.7718 | H13 | 4.1942 | 2.7332 | 1.0798 | 2.1735 | 2.0782 | 2.6935 | 4.6829 | 2.4335 | 4.7017 | 4.7017 | 3.4893 | 3.4893 | 3.1031 | 3.0321 | 2.4542 | H14 | 2.7332 | 4.1942 | 2.1735 | 1.0798 | 2.6935 | 2.0782 | 2.4335 | 4.6829 | 3.4893 | 3.4893 | 4.7017 | 4.7017 | 3.1031 | 2.4542 | 3.0321 | H15 | 5.0796 | 2.2014 | 2.0718 | 2.6806 | 1.0804 | 3.9993 | 4.8877 | 3.0902 | 5.7718 | 5.7718 | 2.5603 | 2.5603 | 3.0321 | 2.4542 | 4.5612 | H16 | 2.2014 | 5.0796 | 2.6806 | 2.0718 | 3.9993 | 1.0804 | 3.0902 | 4.8877 | 2.5603 | 2.5603 | 5.7718 | 5.7718 | 2.4542 | 3.0321 | 4.5612 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C6 | C4 | 125.194 | C1 | C6 | H16 | 116.072 | |
C2 | C5 | C3 | 125.194 | C2 | C5 | H15 | 116.072 | |
C3 | C4 | C6 | 124.229 | C3 | C4 | H14 | 116.379 | |
C3 | C5 | H15 | 118.735 | C4 | C3 | C5 | 124.229 | |
C4 | C3 | H13 | 116.379 | C4 | C6 | H16 | 118.735 | |
C5 | C2 | H8 | 111.444 | C5 | C2 | H11 | 110.862 | |
C5 | C2 | H12 | 110.862 | C5 | C3 | H13 | 119.392 | |
C6 | C1 | H7 | 111.444 | C6 | C1 | H9 | 110.862 | |
C6 | C1 | H10 | 110.862 | C6 | C4 | H14 | 119.392 | |
H7 | C1 | H9 | 108.213 | H7 | C1 | H10 | 108.213 | |
H8 | C2 | H11 | 108.213 | H8 | C2 | H12 | 108.213 | |
H9 | C1 | H10 | 107.087 | H11 | C2 | H12 | 107.087 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.198 | |||
2 | C | -0.198 | |||
3 | C | -0.097 | |||
4 | C | -0.097 | |||
5 | C | -0.165 | |||
6 | C | -0.165 | |||
7 | H | 0.090 | |||
8 | H | 0.090 | |||
9 | H | 0.098 | |||
10 | H | 0.098 | |||
11 | H | 0.098 | |||
12 | H | 0.098 | |||
13 | H | 0.086 | |||
14 | H | 0.086 | |||
15 | H | 0.088 | |||
16 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.799 | -1.655 | 0.000 |
y | -1.655 | 17.520 | 0.000 |
z | 0.000 | 0.000 | 6.142 |
<r2> | 289.260 |
---|---|
(<r2>)1/2 | 17.008 |