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 | -229.568624 |
Energy at 298.15K | -229.575839 |
HF Energy | -228.919995 |
Nuclear repulsion energy | 130.203646 |
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 | 3807 | 3604 | 0.00 | |||
2 | Ag | 3052 | 2889 | 0.00 | |||
3 | Ag | 1584 | 1499 | 0.00 | |||
4 | Ag | 1544 | 1462 | 0.00 | |||
5 | Ag | 1337 | 1265 | 0.00 | |||
6 | Ag | 1134 | 1073 | 0.00 | |||
7 | Ag | 1031 | 976 | 0.00 | |||
8 | Ag | 490 | 464 | 0.00 | |||
9 | Au | 3111 | 2944 | 104.47 | |||
10 | Au | 1258 | 1191 | 2.95 | |||
11 | Au | 856 | 810 | 3.88 | |||
12 | Au | 261 | 247 | 277.62 | |||
13 | Au | 137 | 130 | 26.43 | |||
14 | Bg | 3086 | 2921 | 0.00 | |||
15 | Bg | 1337 | 1266 | 0.00 | |||
16 | Bg | 1198 | 1134 | 0.00 | |||
17 | Bg | 256 | 243 | 0.00 | |||
18 | Bu | 3808 | 3604 | 48.57 | |||
19 | Bu | 3056 | 2892 | 86.90 | |||
20 | Bu | 1592 | 1507 | 6.18 | |||
21 | Bu | 1452 | 1375 | 15.47 | |||
22 | Bu | 1229 | 1163 | 130.82 | |||
23 | Bu | 1121 | 1061 | 178.16 | |||
24 | Bu | 303 | 287 | 24.49 |
A | B | C |
---|---|---|
1.00894 | 0.13408 | 0.12392 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.758 | 0.000 |
C2 | 0.000 | -0.758 | 0.000 |
O3 | 1.366 | -1.164 | 0.000 |
O4 | -1.366 | 1.164 | 0.000 |
H5 | 1.390 | -2.132 | 0.000 |
H6 | -1.390 | 2.132 | 0.000 |
H7 | -0.535 | -1.119 | 0.891 |
H8 | -0.535 | -1.119 | -0.891 |
H9 | 0.535 | 1.119 | 0.891 |
H10 | 0.535 | 1.119 | -0.891 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5151 | 2.3573 | 1.4250 | 3.2067 | 1.9548 | 2.1448 | 2.1448 | 1.1001 | 1.1001 | C2 | 1.5151 | 1.4250 | 2.3573 | 1.9548 | 3.2067 | 1.1001 | 1.1001 | 2.1448 | 2.1448 | O3 | 2.3573 | 1.4250 | 3.5888 | 0.9690 | 4.2962 | 2.0996 | 2.0996 | 2.5874 | 2.5874 | O4 | 1.4250 | 2.3573 | 3.5888 | 4.2962 | 0.9690 | 2.5874 | 2.5874 | 2.0996 | 2.0996 | H5 | 3.2067 | 1.9548 | 0.9690 | 4.2962 | 5.0905 | 2.3504 | 2.3504 | 3.4778 | 3.4778 | H6 | 1.9548 | 3.2067 | 4.2962 | 0.9690 | 5.0905 | 3.4778 | 3.4778 | 2.3504 | 2.3504 | H7 | 2.1448 | 1.1001 | 2.0996 | 2.5874 | 2.3504 | 3.4778 | 1.7821 | 2.4798 | 3.0537 | H8 | 2.1448 | 1.1001 | 2.0996 | 2.5874 | 2.3504 | 3.4778 | 1.7821 | 3.0537 | 2.4798 | H9 | 1.1001 | 2.1448 | 2.5874 | 2.0996 | 3.4778 | 2.3504 | 2.4798 | 3.0537 | 1.7821 | H10 | 1.1001 | 2.1448 | 2.5874 | 2.0996 | 3.4778 | 2.3504 | 3.0537 | 2.4798 | 1.7821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.560 | C1 | C2 | H7 | 109.165 | |
C1 | C2 | H8 | 109.165 | C1 | O4 | H6 | 107.961 | |
C2 | C1 | O4 | 106.560 | C2 | C1 | H9 | 109.165 | |
C2 | C1 | H10 | 109.165 | C2 | O3 | H5 | 107.961 | |
O3 | C2 | H7 | 111.857 | O3 | C2 | H8 | 111.857 | |
O4 | C1 | H9 | 111.857 | O4 | C1 | H10 | 111.857 | |
H7 | C2 | H8 | 108.182 | H9 | C1 | H10 | 108.182 |
Electronic state