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 | -308.786478 |
Energy at 298.15K | -308.798130 |
Nuclear repulsion energy | 245.397783 |
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 | 3830 | 3632 | 0.00 | |||
2 | Ag | 3068 | 2910 | 0.00 | |||
3 | Ag | 3006 | 2851 | 0.00 | |||
4 | Ag | 1562 | 1481 | 0.00 | |||
5 | Ag | 1527 | 1448 | 0.00 | |||
6 | Ag | 1492 | 1414 | 0.00 | |||
7 | Ag | 1409 | 1336 | 0.00 | |||
8 | Ag | 1290 | 1223 | 0.00 | |||
9 | Ag | 1125 | 1067 | 0.00 | |||
10 | Ag | 1087 | 1031 | 0.00 | |||
11 | Ag | 1057 | 1003 | 0.00 | |||
12 | Ag | 363 | 344 | 0.00 | |||
13 | Ag | 342 | 324 | 0.00 | |||
14 | Au | 3131 | 2969 | 78.90 | |||
15 | Au | 3036 | 2879 | 115.99 | |||
16 | Au | 1344 | 1274 | 2.53 | |||
17 | Au | 1238 | 1174 | 3.44 | |||
18 | Au | 962 | 912 | 2.81 | |||
19 | Au | 766 | 727 | 0.65 | |||
20 | Au | 289 | 274 | 259.67 | |||
21 | Au | 98 | 93 | 18.75 | |||
22 | Au | 80 | 76 | 1.99 | |||
23 | Bg | 3107 | 2946 | 0.00 | |||
24 | Bg | 3037 | 2880 | 0.00 | |||
25 | Bg | 1338 | 1268 | 0.00 | |||
26 | Bg | 1306 | 1238 | 0.00 | |||
27 | Bg | 1197 | 1135 | 0.00 | |||
28 | Bg | 826 | 784 | 0.00 | |||
29 | Bg | 285 | 270 | 0.00 | |||
30 | Bg | 157 | 149 | 0.00 | |||
31 | Bu | 3830 | 3632 | 37.31 | |||
32 | Bu | 3076 | 2917 | 62.69 | |||
33 | Bu | 3006 | 2850 | 114.96 | |||
34 | Bu | 1565 | 1484 | 7.18 | |||
35 | Bu | 1535 | 1455 | 4.24 | |||
36 | Bu | 1489 | 1412 | 16.68 | |||
37 | Bu | 1332 | 1263 | 100.34 | |||
38 | Bu | 1227 | 1164 | 40.02 | |||
39 | Bu | 1117 | 1059 | 199.48 | |||
40 | Bu | 1019 | 966 | 3.98 | |||
41 | Bu | 526 | 499 | 39.59 | |||
42 | Bu | 138 | 131 | 6.38 |
A | B | C |
---|---|---|
0.57660 | 0.03847 | 0.03706 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.283 | 2.755 | 0.000 |
O2 | -1.283 | -2.755 | 0.000 |
C3 | 1.399 | 1.346 | 0.000 |
C4 | -1.399 | -1.346 | 0.000 |
C5 | 0.000 | 0.762 | 0.000 |
C6 | 0.000 | -0.762 | 0.000 |
H7 | 2.173 | 3.127 | 0.000 |
H8 | -2.173 | -3.127 | 0.000 |
H9 | -0.532 | 1.145 | 0.879 |
H10 | -0.532 | 1.145 | -0.879 |
H11 | 0.532 | -1.145 | 0.879 |
H12 | 0.532 | -1.145 | -0.879 |
H13 | -1.948 | -0.990 | -0.886 |
H14 | -1.948 | -0.990 | 0.886 |
H15 | 1.948 | 0.990 | -0.886 |
H16 | 1.948 | 0.990 | 0.886 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 6.0788 | 1.4139 | 4.9006 | 2.3704 | 3.7442 | 0.9644 | 6.8223 | 2.5805 | 2.5805 | 4.0684 | 4.0684 | 5.0255 | 5.0255 | 2.0839 | 2.0839 | O2 | 6.0788 | 4.9006 | 1.4139 | 3.7442 | 2.3704 | 6.8223 | 0.9644 | 4.0684 | 4.0684 | 2.5805 | 2.5805 | 2.0839 | 2.0839 | 5.0255 | 5.0255 | C3 | 1.4139 | 4.9006 | 3.8830 | 1.5161 | 2.5302 | 1.9416 | 5.7243 | 2.1311 | 2.1311 | 2.7807 | 2.7807 | 4.1771 | 4.1771 | 1.1016 | 1.1016 | C4 | 4.9006 | 1.4139 | 3.8830 | 2.5302 | 1.5161 | 5.7243 | 1.9416 | 2.7807 | 2.7807 | 2.1311 | 2.1311 | 1.1016 | 1.1016 | 4.1771 | 4.1771 | C5 | 2.3704 | 3.7442 | 1.5161 | 2.5302 | 1.5244 | 3.2115 | 4.4549 | 1.0966 | 1.0966 | 2.1667 | 2.1667 | 2.7662 | 2.7662 | 2.1524 | 2.1524 | C6 | 3.7442 | 2.3704 | 2.5302 | 1.5161 | 1.5244 | 4.4549 | 3.2115 | 2.1667 | 2.1667 | 1.0966 | 1.0966 | 2.1524 | 2.1524 | 2.7662 | 2.7662 | H7 | 0.9644 | 6.8223 | 1.9416 | 5.7243 | 3.2115 | 4.4549 | 7.6155 | 3.4664 | 3.4664 | 4.6602 | 4.6602 | 5.8924 | 5.8924 | 2.3239 | 2.3239 | H8 | 6.8223 | 0.9644 | 5.7243 | 1.9416 | 4.4549 | 3.2115 | 7.6155 | 4.6602 | 4.6602 | 3.4664 | 3.4664 | 2.3239 | 2.3239 | 5.8924 | 5.8924 | H9 | 2.5805 | 4.0684 | 2.1311 | 2.7807 | 1.0966 | 2.1667 | 3.4664 | 4.6602 | 1.7582 | 2.5257 | 3.0774 | 3.1118 | 2.5626 | 3.0481 | 2.4849 | H10 | 2.5805 | 4.0684 | 2.1311 | 2.7807 | 1.0966 | 2.1667 | 3.4664 | 4.6602 | 1.7582 | 3.0774 | 2.5257 | 2.5626 | 3.1118 | 2.4849 | 3.0481 | H11 | 4.0684 | 2.5805 | 2.7807 | 2.1311 | 2.1667 | 1.0966 | 4.6602 | 3.4664 | 2.5257 | 3.0774 | 1.7582 | 3.0481 | 2.4849 | 3.1118 | 2.5626 | H12 | 4.0684 | 2.5805 | 2.7807 | 2.1311 | 2.1667 | 1.0966 | 4.6602 | 3.4664 | 3.0774 | 2.5257 | 1.7582 | 2.4849 | 3.0481 | 2.5626 | 3.1118 | H13 | 5.0255 | 2.0839 | 4.1771 | 1.1016 | 2.7662 | 2.1524 | 5.8924 | 2.3239 | 3.1118 | 2.5626 | 3.0481 | 2.4849 | 1.7725 | 4.3708 | 4.7165 | H14 | 5.0255 | 2.0839 | 4.1771 | 1.1016 | 2.7662 | 2.1524 | 5.8924 | 2.3239 | 2.5626 | 3.1118 | 2.4849 | 3.0481 | 1.7725 | 4.7165 | 4.3708 | H15 | 2.0839 | 5.0255 | 1.1016 | 4.1771 | 2.1524 | 2.7662 | 2.3239 | 5.8924 | 3.0481 | 2.4849 | 3.1118 | 2.5626 | 4.3708 | 4.7165 | 1.7725 | H16 | 2.0839 | 5.0255 | 1.1016 | 4.1771 | 2.1524 | 2.7662 | 2.3239 | 5.8924 | 2.4849 | 3.0481 | 2.5626 | 3.1118 | 4.7165 | 4.3708 | 1.7725 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | C5 | 107.951 | O1 | C3 | H15 | 111.269 | |
O1 | C3 | H16 | 111.269 | O2 | C4 | C6 | 107.951 | |
O2 | C4 | H13 | 111.269 | O2 | C4 | H14 | 111.269 | |
C3 | O1 | H7 | 107.953 | C3 | C5 | C6 | 112.650 | |
C3 | C5 | H9 | 108.240 | C3 | C5 | H10 | 108.240 | |
C4 | O2 | H8 | 107.953 | C4 | C6 | C5 | 112.650 | |
C4 | C6 | H11 | 108.240 | C4 | C6 | H12 | 108.240 | |
C5 | C3 | H15 | 109.607 | C5 | C3 | H16 | 109.607 | |
C5 | C6 | H11 | 110.454 | C5 | C6 | H12 | 110.454 | |
C6 | C4 | H13 | 109.607 | C6 | C4 | H14 | 109.607 | |
C6 | C5 | H9 | 110.454 | C6 | C5 | H10 | 110.454 | |
H9 | C5 | H10 | 106.579 | H11 | C6 | H12 | 106.579 | |
H13 | C4 | H14 | 107.130 | H15 | C3 | H16 | 107.130 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.637 | |||
2 | O | -0.637 | |||
3 | C | -0.073 | |||
4 | C | -0.073 | |||
5 | C | -0.338 | |||
6 | C | -0.338 | |||
7 | H | 0.408 | |||
8 | H | 0.408 | |||
9 | H | 0.176 | |||
10 | H | 0.176 | |||
11 | H | 0.176 | |||
12 | H | 0.176 | |||
13 | H | 0.144 | |||
14 | H | 0.144 | |||
15 | H | 0.144 | |||
16 | H | 0.144 |
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> | 283.108 |
---|---|
(<r2>)1/2 | 16.826 |