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 | -944.121674 |
Energy at 298.15K | -944.132126 |
Nuclear repulsion energy | 330.429743 |
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 | 3332 | 2974 | 0.00 | |||
2 | Ag | 3302 | 2947 | 0.00 | |||
3 | Ag | 2956 | 2638 | 0.00 | |||
4 | Ag | 1685 | 1504 | 0.00 | |||
5 | Ag | 1667 | 1488 | 0.00 | |||
6 | Ag | 1539 | 1373 | 0.00 | |||
7 | Ag | 1412 | 1260 | 0.00 | |||
8 | Ag | 1197 | 1068 | 0.00 | |||
9 | Ag | 1133 | 1011 | 0.00 | |||
10 | Ag | 989 | 883 | 0.00 | |||
11 | Ag | 898 | 801 | 0.00 | |||
12 | Ag | 346 | 309 | 0.00 | |||
13 | Ag | 214 | 191 | 0.00 | |||
14 | Au | 3452 | 3081 | 10.92 | |||
15 | Au | 3408 | 3042 | 11.77 | |||
16 | Au | 1422 | 1269 | 0.21 | |||
17 | Au | 1209 | 1079 | 0.00 | |||
18 | Au | 966 | 862 | 0.04 | |||
19 | Au | 784 | 699 | 6.30 | |||
20 | Au | 200 | 178 | 20.29 | |||
21 | Au | 107 | 96 | 4.10 | |||
22 | Au | 53 | 47 | 0.99 | |||
23 | Bg | 3437 | 3067 | 0.00 | |||
24 | Bg | 3408 | 3041 | 0.00 | |||
25 | Bg | 1434 | 1280 | 0.00 | |||
26 | Bg | 1368 | 1221 | 0.00 | |||
27 | Bg | 1133 | 1011 | 0.00 | |||
28 | Bg | 837 | 747 | 0.00 | |||
29 | Bg | 195 | 174 | 0.00 | |||
30 | Bg | 131 | 117 | 0.00 | |||
31 | Bu | 3341 | 2981 | 8.68 | |||
32 | Bu | 3302 | 2947 | 9.50 | |||
33 | Bu | 2956 | 2638 | 55.56 | |||
34 | Bu | 1695 | 1513 | 1.65 | |||
35 | Bu | 1675 | 1495 | 1.97 | |||
36 | Bu | 1486 | 1326 | 14.25 | |||
37 | Bu | 1348 | 1203 | 32.30 | |||
38 | Bu | 1144 | 1021 | 4.32 | |||
39 | Bu | 1028 | 918 | 5.61 | |||
40 | Bu | 851 | 759 | 0.76 | |||
41 | Bu | 408 | 364 | 2.53 | |||
42 | Bu | 104 | 93 | 1.26 |
A | B | C |
---|---|---|
0.47060 | 0.01814 | 0.01770 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.486 | 3.158 | 0.000 |
S2 | -1.486 | -3.158 | 0.000 |
C3 | 1.486 | 1.321 | 0.000 |
C4 | -1.486 | -1.321 | 0.000 |
C5 | 0.022 | 0.781 | 0.000 |
C6 | -0.022 | -0.781 | 0.000 |
H7 | 2.845 | 3.251 | 0.000 |
H8 | -2.845 | -3.251 | 0.000 |
H9 | -0.510 | 1.161 | 0.889 |
H10 | -0.510 | 1.161 | -0.889 |
H11 | 0.510 | -1.161 | 0.889 |
H12 | 0.510 | -1.161 | -0.889 |
H13 | -2.014 | -0.931 | -0.890 |
H14 | -2.014 | -0.931 | 0.890 |
H15 | 2.014 | 0.931 | -0.890 |
H16 | 2.014 | 0.931 | 0.890 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.9808 | 1.8376 | 5.3753 | 2.7922 | 4.2177 | 1.3622 | 7.7357 | 2.9605 | 2.9605 | 4.5166 | 4.5166 | 5.4554 | 5.4554 | 2.4559 | 2.4559 | S2 | 6.9808 | 5.3753 | 1.8376 | 4.2177 | 2.7922 | 7.7357 | 1.3622 | 4.5166 | 4.5166 | 2.9605 | 2.9605 | 2.4559 | 2.4559 | 5.4554 | 5.4554 | C3 | 1.8376 | 5.3753 | 3.9761 | 1.5602 | 2.5865 | 2.3611 | 6.2977 | 2.1911 | 2.1911 | 2.8111 | 2.8111 | 4.2554 | 4.2554 | 1.1055 | 1.1055 | C4 | 5.3753 | 1.8376 | 3.9761 | 2.5865 | 1.5602 | 6.2977 | 2.3611 | 2.8111 | 2.8111 | 2.1911 | 2.1911 | 1.1055 | 1.1055 | 4.2554 | 4.2554 | C5 | 2.7922 | 4.2177 | 1.5602 | 2.5865 | 1.5617 | 3.7514 | 4.9475 | 1.1042 | 1.1042 | 2.1906 | 2.1906 | 2.8046 | 2.8046 | 2.1863 | 2.1863 | C6 | 4.2177 | 2.7922 | 2.5865 | 1.5602 | 1.5617 | 4.9475 | 3.7514 | 2.1906 | 2.1906 | 1.1042 | 1.1042 | 2.1863 | 2.1863 | 2.8046 | 2.8046 | H7 | 1.3622 | 7.7357 | 2.3611 | 6.2977 | 3.7514 | 4.9475 | 8.6408 | 4.0518 | 4.0518 | 5.0707 | 5.0707 | 6.4722 | 6.4722 | 2.6206 | 2.6206 | H8 | 7.7357 | 1.3622 | 6.2977 | 2.3611 | 4.9475 | 3.7514 | 8.6408 | 5.0707 | 5.0707 | 4.0518 | 4.0518 | 2.6206 | 2.6206 | 6.4722 | 6.4722 | H9 | 2.9605 | 4.5166 | 2.1911 | 2.8111 | 1.1042 | 2.1906 | 4.0518 | 5.0707 | 1.7788 | 2.5362 | 3.0979 | 3.1310 | 2.5762 | 3.0964 | 2.5340 | H10 | 2.9605 | 4.5166 | 2.1911 | 2.8111 | 1.1042 | 2.1906 | 4.0518 | 5.0707 | 1.7788 | 3.0979 | 2.5362 | 2.5762 | 3.1310 | 2.5340 | 3.0964 | H11 | 4.5166 | 2.9605 | 2.8111 | 2.1911 | 2.1906 | 1.1042 | 5.0707 | 4.0518 | 2.5362 | 3.0979 | 1.7788 | 3.0964 | 2.5340 | 3.1310 | 2.5762 | H12 | 4.5166 | 2.9605 | 2.8111 | 2.1911 | 2.1906 | 1.1042 | 5.0707 | 4.0518 | 3.0979 | 2.5362 | 1.7788 | 2.5340 | 3.0964 | 2.5762 | 3.1310 | H13 | 5.4554 | 2.4559 | 4.2554 | 1.1055 | 2.8046 | 2.1863 | 6.4722 | 2.6206 | 3.1310 | 2.5762 | 3.0964 | 2.5340 | 1.7800 | 4.4367 | 4.7804 | H14 | 5.4554 | 2.4559 | 4.2554 | 1.1055 | 2.8046 | 2.1863 | 6.4722 | 2.6206 | 2.5762 | 3.1310 | 2.5340 | 3.0964 | 1.7800 | 4.7804 | 4.4367 | H15 | 2.4559 | 5.4554 | 1.1055 | 4.2554 | 2.1863 | 2.8046 | 2.6206 | 6.4722 | 3.0964 | 2.5340 | 3.1310 | 2.5762 | 4.4367 | 4.7804 | 1.7800 | H16 | 2.4559 | 5.4554 | 1.1055 | 4.2554 | 2.1863 | 2.8046 | 2.6206 | 6.4722 | 2.5340 | 3.0964 | 2.5762 | 3.1310 | 4.7804 | 4.4367 | 1.7800 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 110.253 | S1 | C3 | H15 | 110.639 | |
S1 | C3 | H16 | 110.639 | S2 | C4 | C6 | 110.253 | |
S2 | C4 | H13 | 110.639 | S2 | C4 | H14 | 110.639 | |
C3 | S1 | H7 | 93.918 | C3 | C5 | C6 | 111.887 | |
C3 | C5 | H9 | 109.451 | C3 | C5 | H10 | 109.451 | |
C4 | S2 | H8 | 93.918 | C4 | C6 | C5 | 111.887 | |
C4 | C6 | H11 | 109.451 | C4 | C6 | H12 | 109.451 | |
C5 | C3 | H15 | 109.003 | C5 | C3 | H16 | 109.003 | |
C5 | C6 | H11 | 109.312 | C5 | C6 | H12 | 109.312 | |
C6 | C4 | H13 | 109.003 | C6 | C4 | H14 | 109.003 | |
C6 | C5 | H9 | 109.312 | C6 | C5 | H10 | 109.312 | |
H9 | C5 | H10 | 107.318 | H11 | C6 | H12 | 107.318 | |
H13 | C4 | H14 | 107.229 | H15 | C3 | H16 | 107.229 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.089 | |||
2 | S | 0.089 | |||
3 | C | -0.213 | |||
4 | C | -0.213 | |||
5 | C | -0.131 | |||
6 | C | -0.131 | |||
7 | H | -0.027 | |||
8 | H | -0.027 | |||
9 | H | 0.071 | |||
10 | H | 0.071 | |||
11 | H | 0.071 | |||
12 | H | 0.071 | |||
13 | H | 0.070 | |||
14 | H | 0.070 | |||
15 | H | 0.070 | |||
16 | H | 0.070 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.001 | 1.498 | 0.000 |
y | 1.498 | 7.349 | 0.000 |
z | 0.000 | 0.000 | 3.270 |
<r2> | 544.819 |
---|---|
(<r2>)1/2 | 23.341 |