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 | -941.095875 |
Energy at 298.15K | -941.106222 |
Nuclear repulsion energy | 334.184267 |
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 | 3317 | 2970 | 0.00 | |||
2 | Ag | 3282 | 2939 | 0.00 | |||
3 | Ag | 2946 | 2638 | 0.00 | |||
4 | Ag | 1643 | 1472 | 0.00 | |||
5 | Ag | 1624 | 1454 | 0.00 | |||
6 | Ag | 1497 | 1341 | 0.00 | |||
7 | Ag | 1370 | 1227 | 0.00 | |||
8 | Ag | 1196 | 1071 | 0.00 | |||
9 | Ag | 1147 | 1027 | 0.00 | |||
10 | Ag | 976 | 874 | 0.00 | |||
11 | Ag | 907 | 813 | 0.00 | |||
12 | Ag | 344 | 308 | 0.00 | |||
13 | Ag | 211 | 189 | 0.00 | |||
14 | Au | 3437 | 3077 | 2.31 | |||
15 | Au | 3387 | 3033 | 6.22 | |||
16 | Au | 1387 | 1242 | 0.37 | |||
17 | Au | 1179 | 1056 | 0.04 | |||
18 | Au | 949 | 850 | 0.38 | |||
19 | Au | 780 | 699 | 12.15 | |||
20 | Au | 186 | 166 | 25.48 | |||
21 | Au | 101 | 91 | 9.56 | |||
22 | Au | 53 | 47 | 1.49 | |||
23 | Bg | 3421 | 3063 | 0.00 | |||
24 | Bg | 3386 | 3032 | 0.00 | |||
25 | Bg | 1396 | 1250 | 0.00 | |||
26 | Bg | 1339 | 1199 | 0.00 | |||
27 | Bg | 1111 | 995 | 0.00 | |||
28 | Bg | 828 | 741 | 0.00 | |||
29 | Bg | 178 | 160 | 0.00 | |||
30 | Bg | 132 | 118 | 0.00 | |||
31 | Bu | 3326 | 2979 | 3.42 | |||
32 | Bu | 3282 | 2939 | 7.13 | |||
33 | Bu | 2946 | 2638 | 39.85 | |||
34 | Bu | 1654 | 1481 | 7.66 | |||
35 | Bu | 1632 | 1461 | 2.49 | |||
36 | Bu | 1443 | 1292 | 16.60 | |||
37 | Bu | 1311 | 1174 | 10.32 | |||
38 | Bu | 1148 | 1028 | 1.83 | |||
39 | Bu | 1014 | 908 | 4.25 | |||
40 | Bu | 861 | 771 | 0.68 | |||
41 | Bu | 403 | 361 | 3.85 | |||
42 | Bu | 100 | 90 | 1.82 |
A | B | C |
---|---|---|
0.47368 | 0.01869 | 0.01823 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.474 | 3.107 | 0.000 |
S2 | -1.474 | -3.107 | 0.000 |
C3 | 1.474 | 1.289 | 0.000 |
C4 | -1.474 | -1.289 | 0.000 |
C5 | 0.024 | 0.770 | 0.000 |
C6 | -0.024 | -0.770 | 0.000 |
H7 | 2.835 | 3.197 | 0.000 |
H8 | -2.835 | -3.197 | 0.000 |
H9 | -0.506 | 1.153 | 0.889 |
H10 | -0.506 | 1.153 | -0.889 |
H11 | 0.506 | -1.153 | 0.889 |
H12 | 0.506 | -1.153 | -0.889 |
H13 | -1.996 | -0.891 | -0.890 |
H14 | -1.996 | -0.891 | 0.890 |
H15 | 1.996 | 0.891 | -0.890 |
H16 | 1.996 | 0.891 | 0.890 |
S1 | S2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 6.8779 | 1.8179 | 5.2931 | 2.7502 | 4.1564 | 1.3641 | 7.6359 | 2.9205 | 2.9205 | 4.4585 | 4.4585 | 5.3683 | 5.3683 | 2.4443 | 2.4443 | S2 | 6.8779 | 5.2931 | 1.8179 | 4.1564 | 2.7502 | 7.6359 | 1.3641 | 4.4585 | 4.4585 | 2.9205 | 2.9205 | 2.4443 | 2.4443 | 5.3683 | 5.3683 | C3 | 1.8179 | 5.2931 | 3.9163 | 1.5399 | 2.5464 | 2.3435 | 6.2202 | 2.1750 | 2.1750 | 2.7736 | 2.7736 | 4.1936 | 4.1936 | 1.1060 | 1.1060 | C4 | 5.2931 | 1.8179 | 3.9163 | 2.5464 | 1.5399 | 6.2202 | 2.3435 | 2.7736 | 2.7736 | 2.1750 | 2.1750 | 1.1060 | 1.1060 | 4.1936 | 4.1936 | C5 | 2.7502 | 4.1564 | 1.5399 | 2.5464 | 1.5407 | 3.7136 | 4.8898 | 1.1043 | 1.1043 | 2.1732 | 2.1732 | 2.7627 | 2.7627 | 2.1667 | 2.1667 | C6 | 4.1564 | 2.7502 | 2.5464 | 1.5399 | 1.5407 | 4.8898 | 3.7136 | 2.1732 | 2.1732 | 1.1043 | 1.1043 | 2.1667 | 2.1667 | 2.7627 | 2.7627 | H7 | 1.3641 | 7.6359 | 2.3435 | 6.2202 | 3.7136 | 4.8898 | 8.5457 | 4.0164 | 4.0164 | 5.0138 | 5.0138 | 6.3908 | 6.3908 | 2.6100 | 2.6100 | H8 | 7.6359 | 1.3641 | 6.2202 | 2.3435 | 4.8898 | 3.7136 | 8.5457 | 5.0138 | 5.0138 | 4.0164 | 4.0164 | 2.6100 | 2.6100 | 6.3908 | 6.3908 | H9 | 2.9205 | 4.4585 | 2.1750 | 2.7736 | 1.1043 | 2.1732 | 4.0164 | 5.0138 | 1.7788 | 2.5192 | 3.0840 | 3.0930 | 2.5297 | 3.0817 | 2.5158 | H10 | 2.9205 | 4.4585 | 2.1750 | 2.7736 | 1.1043 | 2.1732 | 4.0164 | 5.0138 | 1.7788 | 3.0840 | 2.5192 | 2.5297 | 3.0930 | 2.5158 | 3.0817 | H11 | 4.4585 | 2.9205 | 2.7736 | 2.1750 | 2.1732 | 1.1043 | 5.0138 | 4.0164 | 2.5192 | 3.0840 | 1.7788 | 3.0817 | 2.5158 | 3.0930 | 2.5297 | H12 | 4.4585 | 2.9205 | 2.7736 | 2.1750 | 2.1732 | 1.1043 | 5.0138 | 4.0164 | 3.0840 | 2.5192 | 1.7788 | 2.5158 | 3.0817 | 2.5297 | 3.0930 | H13 | 5.3683 | 2.4443 | 4.1936 | 1.1060 | 2.7627 | 2.1667 | 6.3908 | 2.6100 | 3.0930 | 2.5297 | 3.0817 | 2.5158 | 1.7806 | 4.3716 | 4.7203 | H14 | 5.3683 | 2.4443 | 4.1936 | 1.1060 | 2.7627 | 2.1667 | 6.3908 | 2.6100 | 2.5297 | 3.0930 | 2.5158 | 3.0817 | 1.7806 | 4.7203 | 4.3716 | H15 | 2.4443 | 5.3683 | 1.1060 | 4.1936 | 2.1667 | 2.7627 | 2.6100 | 6.3908 | 3.0817 | 2.5158 | 3.0930 | 2.5297 | 4.3716 | 4.7203 | 1.7806 | H16 | 2.4443 | 5.3683 | 1.1060 | 4.1936 | 2.1667 | 2.7627 | 2.6100 | 6.3908 | 2.5158 | 3.0817 | 2.5297 | 3.0930 | 4.7203 | 4.3716 | 1.7806 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 109.705 | S1 | C3 | H15 | 111.081 | |
S1 | C3 | H16 | 111.081 | S2 | C4 | C6 | 109.705 | |
S2 | C4 | H13 | 111.081 | S2 | C4 | H14 | 111.081 | |
C3 | S1 | H7 | 93.775 | C3 | C5 | C6 | 111.499 | |
C3 | C5 | H9 | 109.586 | C3 | C5 | H10 | 109.586 | |
C4 | S2 | H8 | 93.775 | C4 | C6 | C5 | 111.499 | |
C4 | C6 | H11 | 109.586 | C4 | C6 | H12 | 109.586 | |
C5 | C3 | H15 | 108.844 | C5 | C3 | H16 | 108.844 | |
C5 | C6 | H11 | 109.387 | C5 | C6 | H12 | 109.387 | |
C6 | C4 | H13 | 108.844 | C6 | C4 | H14 | 108.844 | |
C6 | C5 | H9 | 109.387 | C6 | C5 | H10 | 109.387 | |
H9 | C5 | H10 | 107.302 | H11 | C6 | H12 | 107.302 | |
H13 | C4 | H14 | 107.210 | H15 | C3 | H16 | 107.210 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.052 | |||
2 | S | 0.052 | |||
3 | C | -0.251 | |||
4 | C | -0.251 | |||
5 | C | -0.173 | |||
6 | C | -0.173 | |||
7 | H | 0.005 | |||
8 | H | 0.005 | |||
9 | H | 0.092 | |||
10 | H | 0.092 | |||
11 | H | 0.092 | |||
12 | H | 0.092 | |||
13 | H | 0.091 | |||
14 | H | 0.091 | |||
15 | H | 0.091 | |||
16 | H | 0.091 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.793 | 1.359 | 0.000 |
y | 1.359 | 6.950 | 0.000 |
z | 0.000 | 0.000 | 3.166 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |