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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -952.331615 |
Energy at 298.15K | -952.342632 |
Nuclear repulsion energy | 335.474466 |
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 | 2908 | 0.00 | |||
2 | Ag | 3186 | 2876 | 0.00 | |||
3 | Ag | 2893 | 2611 | 0.00 | |||
4 | Ag | 1625 | 1467 | 0.00 | |||
5 | Ag | 1624 | 1466 | 0.00 | |||
6 | Ag | 1548 | 1398 | 0.00 | |||
7 | Ag | 1414 | 1276 | 0.00 | |||
8 | Ag | 1193 | 1076 | 0.00 | |||
9 | Ag | 1122 | 1013 | 0.00 | |||
10 | Ag | 940 | 848 | 0.00 | |||
11 | Ag | 827 | 746 | 0.00 | |||
12 | Ag | 359 | 324 | 0.00 | |||
13 | Ag | 222 | 201 | 0.00 | |||
14 | Au | 3281 | 2962 | 61.46 | |||
15 | Au | 3235 | 2920 | 23.08 | |||
16 | Au | 1439 | 1298 | 1.27 | |||
17 | Au | 1210 | 1093 | 2.52 | |||
18 | Au | 972 | 877 | 1.35 | |||
19 | Au | 794 | 716 | 2.65 | |||
20 | Au | 202 | 182 | 37.00 | |||
21 | Au | 107 | 97 | 14.45 | |||
22 | Au | 59 | 53 | 7.73 | |||
23 | Bg | 3277 | 2958 | 0.00 | |||
24 | Bg | 3216 | 2903 | 0.00 | |||
25 | Bg | 1451 | 1310 | 0.00 | |||
26 | Bg | 1371 | 1238 | 0.00 | |||
27 | Bg | 1147 | 1036 | 0.00 | |||
28 | Bg | 841 | 759 | 0.00 | |||
29 | Bg | 197 | 178 | 0.00 | |||
30 | Bg | 143 | 129 | 0.00 | |||
31 | Bu | 3224 | 2910 | 78.48 | |||
32 | Bu | 3190 | 2879 | 26.50 | |||
33 | Bu | 2892 | 2611 | 35.52 | |||
34 | Bu | 1639 | 1479 | 3.45 | |||
35 | Bu | 1621 | 1463 | 5.00 | |||
36 | Bu | 1491 | 1346 | 53.56 | |||
37 | Bu | 1355 | 1223 | 38.18 | |||
38 | Bu | 1122 | 1013 | 2.17 | |||
39 | Bu | 978 | 883 | 6.86 | |||
40 | Bu | 785 | 708 | 8.96 | |||
41 | Bu | 422 | 381 | 6.27 | |||
42 | Bu | 109 | 98 | 4.20 |
A | B | C |
---|---|---|
0.48664 | 0.01871 | 0.01825 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.354 | 3.159 | 0.000 |
S2 | -1.354 | -3.159 | 0.000 |
C3 | 1.418 | 1.333 | 0.000 |
C4 | -1.418 | -1.333 | 0.000 |
C5 | 0.000 | 0.766 | 0.000 |
C6 | 0.000 | -0.766 | 0.000 |
H7 | 2.661 | 3.388 | 0.000 |
H8 | -2.661 | -3.388 | 0.000 |
H9 | -0.534 | 1.132 | 0.873 |
H10 | -0.534 | 1.132 | -0.873 |
H11 | 0.534 | -1.132 | 0.873 |
H12 | 0.534 | -1.132 | -0.873 |
H13 | -1.956 | -0.999 | -0.878 |
H14 | -1.956 | -0.999 | 0.878 |
H15 | 1.956 | 0.999 | -0.878 |
H16 | 1.956 | 0.999 | 0.878 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.8740 | 1.8273 | 5.2784 | 2.7499 | 4.1516 | 1.3271 | 7.6803 | 2.9041 | 2.9041 | 4.4552 | 4.4552 | 5.3864 | 5.3864 | 2.4086 | 2.4086 | S2 | 6.8740 | 5.2784 | 1.8273 | 4.1516 | 2.7499 | 7.6803 | 1.3271 | 4.4552 | 4.4552 | 2.9041 | 2.9041 | 2.4086 | 2.4086 | 5.3864 | 5.3864 | C3 | 1.8273 | 5.2784 | 3.8924 | 1.5273 | 2.5327 | 2.4019 | 6.2393 | 2.1475 | 2.1475 | 2.7605 | 2.7605 | 4.1942 | 4.1942 | 1.0829 | 1.0829 | C4 | 5.2784 | 1.8273 | 3.8924 | 2.5327 | 1.5273 | 6.2393 | 2.4019 | 2.7605 | 2.7605 | 2.1475 | 2.1475 | 1.0829 | 1.0829 | 4.1942 | 4.1942 | C5 | 2.7499 | 4.1516 | 1.5273 | 2.5327 | 1.5310 | 3.7362 | 4.9330 | 1.0869 | 1.0869 | 2.1558 | 2.1558 | 2.7766 | 2.7766 | 2.1567 | 2.1567 | C6 | 4.1516 | 2.7499 | 2.5327 | 1.5273 | 1.5310 | 4.9330 | 3.7362 | 2.1558 | 2.1558 | 1.0869 | 1.0869 | 2.1567 | 2.1567 | 2.7766 | 2.7766 | H7 | 1.3271 | 7.6803 | 2.4019 | 6.2393 | 3.7362 | 4.9330 | 8.6165 | 4.0073 | 4.0073 | 5.0716 | 5.0716 | 6.4290 | 6.4290 | 2.6418 | 2.6418 | H8 | 7.6803 | 1.3271 | 6.2393 | 2.4019 | 4.9330 | 3.7362 | 8.6165 | 5.0716 | 5.0716 | 4.0073 | 4.0073 | 2.6418 | 2.6418 | 6.4290 | 6.4290 | H9 | 2.9041 | 4.4552 | 2.1475 | 2.7605 | 1.0869 | 2.1558 | 4.0073 | 5.0716 | 1.7460 | 2.5031 | 3.0519 | 3.1033 | 2.5618 | 3.0468 | 2.4931 | H10 | 2.9041 | 4.4552 | 2.1475 | 2.7605 | 1.0869 | 2.1558 | 4.0073 | 5.0716 | 1.7460 | 3.0519 | 2.5031 | 2.5618 | 3.1033 | 2.4931 | 3.0468 | H11 | 4.4552 | 2.9041 | 2.7605 | 2.1475 | 2.1558 | 1.0869 | 5.0716 | 4.0073 | 2.5031 | 3.0519 | 1.7460 | 3.0468 | 2.4931 | 3.1033 | 2.5618 | H12 | 4.4552 | 2.9041 | 2.7605 | 2.1475 | 2.1558 | 1.0869 | 5.0716 | 4.0073 | 3.0519 | 2.5031 | 1.7460 | 2.4931 | 3.0468 | 2.5618 | 3.1033 | H13 | 5.3864 | 2.4086 | 4.1942 | 1.0829 | 2.7766 | 2.1567 | 6.4290 | 2.6418 | 3.1033 | 2.5618 | 3.0468 | 2.4931 | 1.7569 | 4.3921 | 4.7305 | H14 | 5.3864 | 2.4086 | 4.1942 | 1.0829 | 2.7766 | 2.1567 | 6.4290 | 2.6418 | 2.5618 | 3.1033 | 2.4931 | 3.0468 | 1.7569 | 4.7305 | 4.3921 | H15 | 2.4086 | 5.3864 | 1.0829 | 4.1942 | 2.1567 | 2.7766 | 2.6418 | 6.4290 | 3.0468 | 2.4931 | 3.1033 | 2.5618 | 4.3921 | 4.7305 | 1.7569 | H16 | 2.4086 | 5.3864 | 1.0829 | 4.1942 | 2.1567 | 2.7766 | 2.6418 | 6.4290 | 2.4931 | 3.0468 | 2.5618 | 3.1033 | 4.7305 | 4.3921 | 1.7569 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 109.798 | S1 | C3 | H15 | 109.023 | |
S1 | C3 | H16 | 109.023 | S2 | C4 | C6 | 109.798 | |
S2 | C4 | H13 | 109.023 | S2 | C4 | H14 | 109.023 | |
C3 | S1 | H7 | 97.931 | C3 | C5 | C6 | 111.815 | |
C3 | C5 | H9 | 109.305 | C3 | C5 | H10 | 109.305 | |
C4 | S2 | H8 | 97.931 | C4 | C6 | C5 | 111.815 | |
C4 | C6 | H11 | 109.305 | C4 | C6 | H12 | 109.305 | |
C5 | C3 | H15 | 110.267 | C5 | C3 | H16 | 110.267 | |
C5 | C6 | H11 | 109.707 | C5 | C6 | H12 | 109.707 | |
C6 | C4 | H13 | 110.267 | C6 | C4 | H14 | 110.267 | |
C6 | C5 | H9 | 109.707 | C6 | C5 | H10 | 109.707 | |
H9 | C5 | H10 | 106.875 | H11 | C6 | H12 | 106.875 | |
H13 | C4 | H14 | 108.428 | H15 | C3 | H16 | 108.428 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.014 | -0.387 | ||
2 | S | -0.014 | -0.387 | ||
3 | C | -0.368 | -0.051 | ||
4 | C | -0.368 | -0.051 | ||
5 | C | -0.231 | 0.019 | ||
6 | C | -0.231 | 0.019 | ||
7 | H | 0.046 | 0.212 | ||
8 | H | 0.046 | 0.212 | ||
9 | H | 0.134 | 0.048 | ||
10 | H | 0.134 | 0.048 | ||
11 | H | 0.134 | 0.048 | ||
12 | H | 0.134 | 0.048 | ||
13 | H | 0.150 | 0.055 | ||
14 | H | 0.150 | 0.055 | ||
15 | H | 0.150 | 0.055 | ||
16 | H | 0.150 | 0.055 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.420 | 2.090 | 0.000 |
y | 2.090 | 13.809 | 0.000 |
z | 0.000 | 0.000 | 8.171 |
<r2> | 534.646 |
---|---|
(<r2>)1/2 | 23.122 |