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 | -230.503760 |
Energy at 298.15K | |
HF Energy | -230.320734 |
Nuclear repulsion energy | 176.124039 |
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 | 3170 | 3170 | 0.00 | |||
2 | Ag | 3149 | 3149 | 0.00 | |||
3 | Ag | 2037 | 2037 | 0.00 | |||
4 | Ag | 1548 | 1548 | 0.00 | |||
5 | Ag | 1450 | 1450 | 0.00 | |||
6 | Ag | 1187 | 1187 | 0.00 | |||
7 | Ag | 1038 | 1038 | 0.00 | |||
8 | Ag | 934 | 934 | 0.00 | |||
9 | Ag | 546 | 546 | 0.00 | |||
10 | Ag | 227 | 227 | 0.00 | |||
11 | Au | 3218 | 3218 | 8.00 | |||
12 | Au | 1081 | 1081 | 0.94 | |||
13 | Au | 953 | 953 | 46.52 | |||
14 | Au | 499 | 499 | 5.44 | |||
15 | Au | 331 | 331 | 12.76 | |||
16 | Au | 82 | 82 | 0.45 | |||
17 | Bg | 3218 | 3218 | 0.00 | |||
18 | Bg | 1083 | 1083 | 0.00 | |||
19 | Bg | 928 | 928 | 0.00 | |||
20 | Bg | 697 | 697 | 0.00 | |||
21 | Bg | 303 | 303 | 0.00 | |||
22 | Bu | 3180 | 3180 | 7.69 | |||
23 | Bu | 3150 | 3150 | 12.62 | |||
24 | Bu | 2061 | 2061 | 64.94 | |||
25 | Bu | 1532 | 1532 | 0.53 | |||
26 | Bu | 1337 | 1337 | 6.15 | |||
27 | Bu | 1124 | 1124 | 3.05 | |||
28 | Bu | 935 | 935 | 130.71 | |||
29 | Bu | 546 | 546 | 23.98 | |||
30 | Bu | 122 | 122 | 0.86 |
A | B | C |
---|---|---|
1.06731 | 0.04527 | 0.04421 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.329 | 0.660 | 0.000 |
C2 | 0.329 | -0.660 | 0.000 |
C3 | 0.329 | 1.799 | 0.000 |
C4 | -0.329 | -1.799 | 0.000 |
C5 | 0.988 | 2.928 | 0.000 |
C6 | -0.988 | -2.928 | 0.000 |
H7 | -1.416 | 0.665 | 0.000 |
H8 | 1.416 | -0.665 | 0.000 |
H9 | 1.276 | 3.423 | 0.923 |
H10 | 1.276 | 3.423 | -0.923 |
H11 | -1.276 | -3.423 | 0.923 |
H12 | -1.276 | -3.423 | -0.923 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4759 | 1.3156 | 2.4597 | 2.6225 | 3.6485 | 1.0869 | 2.1918 | 3.3254 | 3.3254 | 4.2917 | 4.2917 | C2 | 1.4759 | 2.4597 | 1.3156 | 3.6485 | 2.6225 | 2.1918 | 1.0869 | 4.2917 | 4.2917 | 3.3254 | 3.3254 | C3 | 1.3156 | 2.4597 | 3.6584 | 1.3069 | 4.9075 | 2.0815 | 2.6936 | 2.0936 | 2.0936 | 5.5405 | 5.5405 | C4 | 2.4597 | 1.3156 | 3.6584 | 4.9075 | 1.3069 | 2.6936 | 2.0815 | 5.5405 | 5.5405 | 2.0936 | 2.0936 | C5 | 2.6225 | 3.6485 | 1.3069 | 4.9075 | 6.1806 | 3.3016 | 3.6188 | 1.0861 | 1.0861 | 6.8050 | 6.8050 | C6 | 3.6485 | 2.6225 | 4.9075 | 1.3069 | 6.1806 | 3.6188 | 3.3016 | 6.8050 | 6.8050 | 1.0861 | 1.0861 | H7 | 1.0869 | 2.1918 | 2.0815 | 2.6936 | 3.3016 | 3.6188 | 3.1293 | 3.9626 | 3.9626 | 4.1931 | 4.1931 | H8 | 2.1918 | 1.0869 | 2.6936 | 2.0815 | 3.6188 | 3.3016 | 3.1293 | 4.1931 | 4.1931 | 3.9626 | 3.9626 | H9 | 3.3254 | 4.2917 | 2.0936 | 5.5405 | 1.0861 | 6.8050 | 3.9626 | 4.1931 | 1.8464 | 7.3053 | 7.5350 | H10 | 3.3254 | 4.2917 | 2.0936 | 5.5405 | 1.0861 | 6.8050 | 3.9626 | 4.1931 | 1.8464 | 7.5350 | 7.3053 | H11 | 4.2917 | 3.3254 | 5.5405 | 2.0936 | 6.8050 | 1.0861 | 4.1931 | 3.9626 | 7.3053 | 7.5350 | 1.8464 | H12 | 4.2917 | 3.3254 | 5.5405 | 2.0936 | 6.8050 | 1.0861 | 4.1931 | 3.9626 | 7.5350 | 7.3053 | 1.8464 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 123.460 | C1 | C2 | H8 | 116.758 | |
C1 | C3 | C5 | 179.772 | C2 | C1 | C3 | 123.460 | |
C2 | C1 | H7 | 116.758 | C2 | C4 | C6 | 179.772 | |
C3 | C1 | H7 | 119.782 | C3 | C5 | H9 | 121.787 | |
C3 | C5 | H10 | 121.787 | C4 | C2 | H8 | 119.782 | |
C4 | C6 | H11 | 121.787 | C4 | C6 | H12 | 121.787 | |
H9 | C5 | H10 | 116.427 | H11 | C6 | H12 | 116.427 |