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 | -378.167444 |
Energy at 298.15K | -378.171574 |
HF Energy | -377.784716 |
Nuclear repulsion energy | 234.125931 |
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 | 3685 | 3685 | 0.00 | |||
2 | Ag | 1836 | 1836 | 0.00 | |||
3 | Ag | 1463 | 1463 | 0.00 | |||
4 | Ag | 1237 | 1237 | 0.00 | |||
5 | Ag | 833 | 833 | 0.00 | |||
6 | Ag | 570 | 570 | 0.00 | |||
7 | Ag | 411 | 411 | 0.00 | |||
8 | Au | 706 | 706 | 201.31 | |||
9 | Au | 463 | 463 | 55.62 | |||
10 | Au | 129 | 129 | 5.32 | |||
11 | Bg | 824 | 824 | 0.00 | |||
12 | Bg | 699 | 699 | 0.00 | |||
13 | Bu | 3689 | 3689 | 264.37 | |||
14 | Bu | 1855 | 1855 | 406.76 | |||
15 | Bu | 1358 | 1358 | 805.11 | |||
16 | Bu | 1212 | 1212 | 25.60 | |||
17 | Bu | 677 | 677 | 23.58 | |||
18 | Bu | 268 | 268 | 54.77 |
A | B | C |
---|---|---|
0.19300 | 0.12835 | 0.07709 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.054 | 0.769 | 0.000 |
C2 | 0.054 | -0.769 | 0.000 |
O3 | 1.125 | 1.373 | 0.000 |
O4 | -1.125 | -1.373 | 0.000 |
O5 | -1.125 | 1.320 | 0.000 |
O6 | 1.125 | -1.320 | 0.000 |
H7 | 1.794 | 0.666 | 0.000 |
H8 | -1.794 | -0.666 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5411 | 1.3248 | 2.3945 | 1.2053 | 2.3986 | 1.8507 | 2.2554 | C2 | 1.5411 | 2.3945 | 1.3248 | 2.3986 | 1.2053 | 2.2554 | 1.8507 | O3 | 1.3248 | 2.3945 | 3.5501 | 2.2515 | 2.6927 | 0.9731 | 3.5607 | O4 | 2.3945 | 1.3248 | 3.5501 | 2.6927 | 2.2515 | 3.5607 | 0.9731 | O5 | 1.2053 | 2.3986 | 2.2515 | 2.6927 | 3.4695 | 2.9920 | 2.0954 | O6 | 2.3986 | 1.2053 | 2.6927 | 2.2515 | 3.4695 | 2.0954 | 2.9920 | H7 | 1.8507 | 2.2554 | 0.9731 | 3.5607 | 2.9920 | 2.0954 | 3.8273 | H8 | 2.2554 | 1.8507 | 3.5607 | 0.9731 | 2.0954 | 2.9920 | 3.8273 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.130 | C1 | C2 | O6 | 121.219 | |
C1 | O3 | H7 | 106.286 | C2 | C1 | O3 | 113.130 | |
C2 | C1 | O5 | 121.219 | C2 | O4 | H8 | 106.286 | |
O3 | C1 | O5 | 125.651 | O4 | C2 | O6 | 125.651 |