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 | -307.876785 |
Energy at 298.15K | -307.888533 |
HF Energy | -306.977404 |
Nuclear repulsion energy | 252.857974 |
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 | 3218 | 3032 | 0.00 | |||
2 | Ag | 3064 | 2887 | 0.00 | |||
3 | Ag | 3054 | 2878 | 0.00 | |||
4 | Ag | 1592 | 1500 | 0.00 | |||
5 | Ag | 1570 | 1480 | 0.00 | |||
6 | Ag | 1536 | 1447 | 0.00 | |||
7 | Ag | 1492 | 1406 | 0.00 | |||
8 | Ag | 1272 | 1199 | 0.00 | |||
9 | Ag | 1201 | 1131 | 0.00 | |||
10 | Ag | 1125 | 1060 | 0.00 | |||
11 | Ag | 1043 | 983 | 0.00 | |||
12 | Ag | 406 | 383 | 0.00 | |||
13 | Ag | 342 | 322 | 0.00 | |||
14 | Au | 3130 | 2949 | 71.60 | |||
15 | Au | 3119 | 2939 | 134.36 | |||
16 | Au | 1553 | 1463 | 10.79 | |||
17 | Au | 1269 | 1195 | 12.25 | |||
18 | Au | 1208 | 1138 | 2.56 | |||
19 | Au | 866 | 816 | 0.47 | |||
20 | Au | 253 | 238 | 10.41 | |||
21 | Au | 109 | 103 | 6.83 | |||
22 | Au | 73 | 69 | 5.34 | |||
23 | Bg | 3130 | 2949 | 0.00 | |||
24 | Bg | 3097 | 2918 | 0.00 | |||
25 | Bg | 1553 | 1463 | 0.00 | |||
26 | Bg | 1333 | 1256 | 0.00 | |||
27 | Bg | 1228 | 1157 | 0.00 | |||
28 | Bg | 1189 | 1121 | 0.00 | |||
29 | Bg | 235 | 221 | 0.00 | |||
30 | Bg | 129 | 121 | 0.00 | |||
31 | Bu | 3218 | 3032 | 52.03 | |||
32 | Bu | 3064 | 2887 | 121.43 | |||
33 | Bu | 3057 | 2880 | 52.71 | |||
34 | Bu | 1599 | 1506 | 2.33 | |||
35 | Bu | 1571 | 1480 | 19.51 | |||
36 | Bu | 1528 | 1440 | 7.74 | |||
37 | Bu | 1392 | 1312 | 28.14 | |||
38 | Bu | 1252 | 1180 | 138.12 | |||
39 | Bu | 1197 | 1127 | 209.66 | |||
40 | Bu | 990 | 933 | 59.86 | |||
41 | Bu | 519 | 489 | 4.90 | |||
42 | Bu | 150 | 142 | 4.88 |
A | B | C |
---|---|---|
0.62384 | 0.04330 | 0.04177 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.355 | 1.170 | 0.000 |
O2 | -1.355 | -1.170 | 0.000 |
C3 | -1.466 | -2.581 | 0.000 |
C4 | 1.466 | 2.581 | 0.000 |
C5 | 0.000 | 0.756 | 0.000 |
C6 | 0.000 | -0.756 | 0.000 |
H7 | 2.531 | 2.814 | 0.000 |
H8 | -2.531 | -2.814 | 0.000 |
H9 | -0.998 | -3.020 | 0.892 |
H10 | -0.998 | -3.020 | -0.892 |
H11 | 0.998 | 3.020 | 0.892 |
H12 | 0.998 | 3.020 | -0.892 |
H13 | -0.530 | 1.128 | 0.889 |
H14 | -0.530 | 1.128 | -0.889 |
H15 | 0.530 | -1.128 | 0.889 |
H16 | 0.530 | -1.128 | -0.889 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 3.5792 | 4.6928 | 1.4161 | 1.4164 | 2.3541 | 2.0222 | 5.5649 | 4.8867 | 4.8867 | 2.0845 | 2.0845 | 2.0838 | 2.0838 | 2.5982 | 2.5982 | O2 | 3.5792 | 1.4161 | 4.6928 | 2.3541 | 1.4164 | 5.5649 | 2.0222 | 2.0845 | 2.0845 | 4.8867 | 4.8867 | 2.5982 | 2.5982 | 2.0838 | 2.0838 | C3 | 4.6928 | 1.4161 | 5.9367 | 3.6447 | 2.3411 | 6.7146 | 1.0903 | 1.0983 | 1.0983 | 6.1834 | 6.1834 | 3.9276 | 3.9276 | 2.6237 | 2.6237 | C4 | 1.4161 | 4.6928 | 5.9367 | 2.3411 | 3.6447 | 1.0903 | 6.7146 | 6.1834 | 6.1834 | 1.0983 | 1.0983 | 2.6237 | 2.6237 | 3.9276 | 3.9276 | C5 | 1.4164 | 2.3541 | 3.6447 | 2.3411 | 1.5116 | 3.2623 | 4.3762 | 4.0056 | 4.0056 | 2.6299 | 2.6299 | 1.0999 | 1.0999 | 2.1495 | 2.1495 | C6 | 2.3541 | 1.4164 | 2.3411 | 3.6447 | 1.5116 | 4.3762 | 3.2623 | 2.6299 | 2.6299 | 4.0056 | 4.0056 | 2.1495 | 2.1495 | 1.0999 | 1.0999 | H7 | 2.0222 | 5.5649 | 6.7146 | 1.0903 | 3.2623 | 4.3762 | 7.5699 | 6.8764 | 6.8764 | 1.7850 | 1.7850 | 3.6056 | 3.6056 | 4.5099 | 4.5099 | H8 | 5.5649 | 2.0222 | 1.0903 | 6.7146 | 4.3762 | 3.2623 | 7.5699 | 1.7850 | 1.7850 | 6.8764 | 6.8764 | 4.5099 | 4.5099 | 3.6056 | 3.6056 | H9 | 4.8867 | 2.0845 | 1.0983 | 6.1834 | 4.0056 | 2.6299 | 6.8764 | 1.7850 | 1.7838 | 6.3605 | 6.6059 | 4.1740 | 4.5381 | 2.4314 | 3.0139 | H10 | 4.8867 | 2.0845 | 1.0983 | 6.1834 | 4.0056 | 2.6299 | 6.8764 | 1.7850 | 1.7838 | 6.6059 | 6.3605 | 4.5381 | 4.1740 | 3.0139 | 2.4314 | H11 | 2.0845 | 4.8867 | 6.1834 | 1.0983 | 2.6299 | 4.0056 | 1.7850 | 6.8764 | 6.3605 | 6.6059 | 1.7838 | 2.4314 | 3.0139 | 4.1740 | 4.5381 | H12 | 2.0845 | 4.8867 | 6.1834 | 1.0983 | 2.6299 | 4.0056 | 1.7850 | 6.8764 | 6.6059 | 6.3605 | 1.7838 | 3.0139 | 2.4314 | 4.5381 | 4.1740 | H13 | 2.0838 | 2.5982 | 3.9276 | 2.6237 | 1.0999 | 2.1495 | 3.6056 | 4.5099 | 4.1740 | 4.5381 | 2.4314 | 3.0139 | 1.7784 | 2.4924 | 3.0618 | H14 | 2.0838 | 2.5982 | 3.9276 | 2.6237 | 1.0999 | 2.1495 | 3.6056 | 4.5099 | 4.5381 | 4.1740 | 3.0139 | 2.4314 | 1.7784 | 3.0618 | 2.4924 | H15 | 2.5982 | 2.0838 | 2.6237 | 3.9276 | 2.1495 | 1.0999 | 4.5099 | 3.6056 | 2.4314 | 3.0139 | 4.1740 | 4.5381 | 2.4924 | 3.0618 | 1.7784 | H16 | 2.5982 | 2.0838 | 2.6237 | 3.9276 | 2.1495 | 1.0999 | 4.5099 | 3.6056 | 3.0139 | 2.4314 | 4.5381 | 4.1740 | 3.0618 | 2.4924 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H7 | 106.854 | O1 | C4 | H11 | 111.372 | |
O1 | C4 | H12 | 111.372 | O1 | C5 | C6 | 106.986 | |
O1 | C5 | H13 | 111.199 | O1 | C5 | H14 | 111.199 | |
O2 | C3 | H8 | 106.854 | O2 | C3 | H9 | 111.372 | |
O2 | C3 | H10 | 111.372 | O2 | C6 | C5 | 106.986 | |
O2 | C6 | H15 | 111.199 | O2 | C6 | H16 | 111.199 | |
C3 | O2 | C6 | 111.489 | C4 | O1 | C5 | 111.489 | |
C5 | C6 | H15 | 109.786 | C5 | C6 | H16 | 109.786 | |
C6 | C5 | H13 | 109.786 | C6 | C5 | H14 | 109.786 | |
H7 | C4 | H11 | 109.300 | H7 | C4 | H12 | 109.300 | |
H8 | C3 | H9 | 109.300 | H8 | C3 | H10 | 109.300 | |
H9 | C3 | H10 | 108.601 | H11 | C4 | H12 | 108.601 | |
H13 | C5 | H14 | 107.888 | H15 | C6 | H16 | 107.888 |
Electronic state