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 | -377.880060 |
Energy at 298.15K | -377.884741 |
HF Energy | -376.363896 |
Nuclear repulsion energy | 237.087560 |
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 | 4014 | 4014 | 0.00 | |||
2 | Ag | 2081 | 2081 | 0.00 | |||
3 | Ag | 1623 | 1623 | 0.00 | |||
4 | Ag | 1341 | 1341 | 0.00 | |||
5 | Ag | 919 | 919 | 0.00 | |||
6 | Ag | 615 | 615 | 0.00 | |||
7 | Ag | 458 | 458 | 0.00 | |||
8 | Au | 693 | 693 | 306.69 | |||
9 | Au | 527 | 527 | 105.84 | |||
10 | Au | 124 | 124 | 8.12 | |||
11 | Bg | 925 | 925 | 0.00 | |||
12 | Bg | 684 | 684 | 0.00 | |||
13 | Bu | 4016 | 4016 | 317.49 | |||
14 | Bu | 2066 | 2066 | 723.93 | |||
15 | Bu | 1476 | 1476 | 1050.20 | |||
16 | Bu | 1309 | 1309 | 11.60 | |||
17 | Bu | 744 | 744 | 32.44 | |||
18 | Bu | 303 | 303 | 51.44 |
A | B | C |
---|---|---|
0.19201 | 0.12731 | 0.07655 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.031 | 0.728 | 0.000 |
C2 | 0.031 | -0.728 | 0.000 |
O3 | 1.102 | 1.397 | 0.000 |
O4 | -1.102 | -1.397 | 0.000 |
O5 | -1.102 | 1.293 | 0.000 |
O6 | 1.102 | -1.293 | 0.000 |
H7 | 1.835 | 0.790 | 0.000 |
H8 | -1.835 | -0.790 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4572 | 1.3156 | 2.3793 | 1.2109 | 2.3169 | 1.8672 | 2.3580 | C2 | 1.4572 | 2.3793 | 1.3156 | 2.3169 | 1.2109 | 2.3580 | 1.8672 | O3 | 1.3156 | 2.3793 | 3.5582 | 2.2064 | 2.6898 | 0.9514 | 3.6620 | O4 | 2.3793 | 1.3156 | 3.5582 | 2.6898 | 2.2064 | 3.6620 | 0.9514 | O5 | 1.2109 | 2.3169 | 2.2064 | 2.6898 | 3.3978 | 2.9798 | 2.2087 | O6 | 2.3169 | 1.2109 | 2.6898 | 2.2064 | 3.3978 | 2.2087 | 2.9798 | H7 | 1.8672 | 2.3580 | 0.9514 | 3.6620 | 2.9798 | 2.2087 | 3.9963 | H8 | 2.3580 | 1.8672 | 3.6620 | 0.9514 | 2.2087 | 2.9798 | 3.9963 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 118.112 | C1 | C2 | O6 | 120.260 | |
C1 | O3 | H7 | 109.861 | C2 | C1 | O3 | 118.112 | |
C2 | C1 | O5 | 120.260 | C2 | O4 | H8 | 109.861 | |
O3 | C1 | O5 | 121.629 | O4 | C2 | O6 | 121.629 |