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 | -233.264797 |
Energy at 298.15K | -233.274248 |
Nuclear repulsion energy | 207.862882 |
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 | 3154 | 3026 | 0.00 | |||
2 | Ag | 3138 | 3011 | 0.00 | |||
3 | Ag | 3124 | 2997 | 0.00 | |||
4 | Ag | 3036 | 2913 | 0.00 | |||
5 | Ag | 1732 | 1661 | 0.00 | |||
6 | Ag | 1551 | 1488 | 0.00 | |||
7 | Ag | 1455 | 1396 | 0.00 | |||
8 | Ag | 1396 | 1339 | 0.00 | |||
9 | Ag | 1359 | 1304 | 0.00 | |||
10 | Ag | 1210 | 1161 | 0.00 | |||
11 | Ag | 1110 | 1065 | 0.00 | |||
12 | Ag | 962 | 923 | 0.00 | |||
13 | Ag | 445 | 427 | 0.00 | |||
14 | Ag | 339 | 325 | 0.00 | |||
15 | Au | 3085 | 2960 | 38.22 | |||
16 | Au | 1540 | 1477 | 20.96 | |||
17 | Au | 1097 | 1052 | 4.80 | |||
18 | Au | 1038 | 996 | 89.27 | |||
19 | Au | 781 | 749 | 7.87 | |||
20 | Au | 241 | 232 | 2.12 | |||
21 | Au | 160 | 153 | 0.18 | |||
22 | Au | 102 | 98 | 2.32 | |||
23 | Bg | 3085 | 2959 | 0.00 | |||
24 | Bg | 1540 | 1478 | 0.00 | |||
25 | Bg | 1099 | 1054 | 0.00 | |||
26 | Bg | 979 | 940 | 0.00 | |||
27 | Bg | 886 | 850 | 0.00 | |||
28 | Bg | 341 | 327 | 0.00 | |||
29 | Bg | 184 | 177 | 0.00 | |||
30 | Bu | 3159 | 3031 | 77.05 | |||
31 | Bu | 3145 | 3017 | 3.27 | |||
32 | Bu | 3124 | 2997 | 12.41 | |||
33 | Bu | 3035 | 2912 | 63.54 | |||
34 | Bu | 1703 | 1634 | 4.36 | |||
35 | Bu | 1546 | 1483 | 26.24 | |||
36 | Bu | 1455 | 1396 | 9.06 | |||
37 | Bu | 1376 | 1320 | 3.12 | |||
38 | Bu | 1310 | 1257 | 0.64 | |||
39 | Bu | 1113 | 1068 | 9.51 | |||
40 | Bu | 951 | 913 | 29.98 | |||
41 | Bu | 561 | 538 | 0.13 | |||
42 | Bu | 141 | 135 | 1.24 |
A | B | C |
---|---|---|
0.76845 | 0.04023 | 0.03878 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.118 | -2.986 | 0.000 |
C2 | -1.118 | 2.986 | 0.000 |
C3 | 0.000 | 0.728 | 0.000 |
C4 | 0.000 | -0.728 | 0.000 |
C5 | -1.109 | 1.483 | 0.000 |
C6 | 1.109 | -1.483 | 0.000 |
H7 | 0.099 | -3.387 | 0.000 |
H8 | -0.099 | 3.387 | 0.000 |
H9 | 1.643 | -3.376 | 0.884 |
H10 | 1.643 | -3.376 | -0.884 |
H11 | -1.643 | 3.376 | 0.884 |
H12 | -1.643 | 3.376 | -0.884 |
H13 | 0.976 | 1.215 | 0.000 |
H14 | -0.976 | -1.215 | 0.000 |
H15 | -2.084 | 0.994 | 0.000 |
H16 | 2.084 | -0.994 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 6.3780 | 3.8790 | 2.5204 | 4.9939 | 1.5032 | 1.0956 | 6.4887 | 1.0992 | 1.0992 | 6.9917 | 6.9917 | 4.2038 | 2.7434 | 5.1085 | 2.2142 | C2 | 6.3780 | 2.5204 | 3.8790 | 1.5032 | 4.9939 | 6.4887 | 1.0956 | 6.9917 | 6.9917 | 1.0992 | 1.0992 | 2.7434 | 4.2038 | 2.2142 | 5.1085 | C3 | 3.8790 | 2.5204 | 1.4557 | 1.3418 | 2.4736 | 4.1161 | 2.6611 | 4.5078 | 4.5078 | 3.2391 | 3.2391 | 1.0910 | 2.1743 | 2.1007 | 2.7030 | C4 | 2.5204 | 3.8790 | 1.4557 | 2.4736 | 1.3418 | 2.6611 | 4.1161 | 3.2391 | 3.2391 | 4.5078 | 4.5078 | 2.1743 | 1.0910 | 2.7030 | 2.1007 | C5 | 4.9939 | 1.5032 | 1.3418 | 2.4736 | 3.7039 | 5.0178 | 2.1553 | 5.6536 | 5.6536 | 2.1560 | 2.1560 | 2.1024 | 2.7014 | 1.0908 | 4.0410 | C6 | 1.5032 | 4.9939 | 2.4736 | 1.3418 | 3.7039 | 2.1553 | 5.0178 | 2.1560 | 2.1560 | 5.6536 | 5.6536 | 2.7014 | 2.1024 | 4.0410 | 1.0908 | H7 | 1.0956 | 6.4887 | 4.1161 | 2.6611 | 5.0178 | 2.1553 | 6.7771 | 1.7793 | 1.7793 | 7.0393 | 7.0393 | 4.6850 | 2.4236 | 4.8944 | 3.1094 | H8 | 6.4887 | 1.0956 | 2.6611 | 4.1161 | 2.1553 | 5.0178 | 6.7771 | 7.0393 | 7.0393 | 1.7793 | 1.7793 | 2.4236 | 4.6850 | 3.1094 | 4.8944 | H9 | 1.0992 | 6.9917 | 4.5078 | 3.2391 | 5.6536 | 2.1560 | 1.7793 | 7.0393 | 1.7684 | 7.5085 | 7.7140 | 4.7224 | 3.5086 | 5.8105 | 2.5788 | H10 | 1.0992 | 6.9917 | 4.5078 | 3.2391 | 5.6536 | 2.1560 | 1.7793 | 7.0393 | 1.7684 | 7.7140 | 7.5085 | 4.7224 | 3.5086 | 5.8105 | 2.5788 | H11 | 6.9917 | 1.0992 | 3.2391 | 4.5078 | 2.1560 | 5.6536 | 7.0393 | 1.7793 | 7.5085 | 7.7140 | 1.7684 | 3.5086 | 4.7224 | 2.5788 | 5.8105 | H12 | 6.9917 | 1.0992 | 3.2391 | 4.5078 | 2.1560 | 5.6536 | 7.0393 | 1.7793 | 7.7140 | 7.5085 | 1.7684 | 3.5086 | 4.7224 | 2.5788 | 5.8105 | H13 | 4.2038 | 2.7434 | 1.0910 | 2.1743 | 2.1024 | 2.7014 | 4.6850 | 2.4236 | 4.7224 | 4.7224 | 3.5086 | 3.5086 | 3.1172 | 3.0681 | 2.4708 | H14 | 2.7434 | 4.2038 | 2.1743 | 1.0910 | 2.7014 | 2.1024 | 2.4236 | 4.6850 | 3.5086 | 3.5086 | 4.7224 | 4.7224 | 3.1172 | 2.4708 | 3.0681 | H15 | 5.1085 | 2.2142 | 2.1007 | 2.7030 | 1.0908 | 4.0410 | 4.8944 | 3.1094 | 5.8105 | 5.8105 | 2.5788 | 2.5788 | 3.0681 | 2.4708 | 4.6173 | H16 | 2.2142 | 5.1085 | 2.7030 | 2.1007 | 4.0410 | 1.0908 | 3.1094 | 4.8944 | 2.5788 | 2.5788 | 5.8105 | 5.8105 | 2.4708 | 3.0681 | 4.6173 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C6 | C4 | 124.622 | C1 | C6 | H16 | 116.298 | |
C2 | C5 | C3 | 124.622 | C2 | C5 | H15 | 116.298 | |
C3 | C4 | C6 | 124.260 | C3 | C4 | H14 | 116.518 | |
C3 | C5 | H15 | 119.080 | C4 | C3 | C5 | 124.260 | |
C4 | C3 | H13 | 116.518 | C4 | C6 | H16 | 119.080 | |
C5 | C2 | H8 | 111.090 | C5 | C2 | H11 | 110.929 | |
C5 | C2 | H12 | 110.929 | C5 | C3 | H13 | 119.223 | |
C6 | C1 | H7 | 111.090 | C6 | C1 | H9 | 110.929 | |
C6 | C1 | H10 | 110.929 | C6 | C4 | H14 | 119.223 | |
H7 | C1 | H9 | 108.324 | H7 | C1 | H10 | 108.324 | |
H8 | C2 | H11 | 108.324 | H8 | C2 | H12 | 108.324 | |
H9 | C1 | H10 | 107.103 | H11 | C2 | H12 | 107.103 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.666 | |||
2 | C | -0.666 | |||
3 | C | -0.209 | |||
4 | C | -0.209 | |||
5 | C | -0.197 | |||
6 | C | -0.197 | |||
7 | H | 0.219 | |||
8 | H | 0.219 | |||
9 | H | 0.225 | |||
10 | H | 0.225 | |||
11 | H | 0.225 | |||
12 | H | 0.225 | |||
13 | H | 0.201 | |||
14 | H | 0.201 | |||
15 | H | 0.204 | |||
16 | H | 0.204 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 290.444 |
---|---|
(<r2>)1/2 | 17.042 |