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 | -229.138046 |
Energy at 298.15K | -229.144980 |
Nuclear repulsion energy | 130.928714 |
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 | 3224 | 3015 | 0.00 | |||
2 | Ag | 3125 | 2923 | 0.00 | |||
3 | Ag | 1605 | 1501 | 0.00 | |||
4 | Ag | 1530 | 1431 | 0.00 | |||
5 | Ag | 1282 | 1199 | 0.00 | |||
6 | Ag | 1085 | 1015 | 0.00 | |||
7 | Ag | 828 | 774 | 0.00 | |||
8 | Ag | 473 | 442 | 0.00 | |||
9 | Au | 3212 | 3004 | 73.45 | |||
10 | Au | 1560 | 1458 | 11.20 | |||
11 | Au | 1206 | 1128 | 1.79 | |||
12 | Au | 192 | 180 | 4.11 | |||
13 | Au | 46 | 43 | 20.26 | |||
14 | Bg | 3211 | 3003 | 0.00 | |||
15 | Bg | 1560 | 1459 | 0.00 | |||
16 | Bg | 1209 | 1131 | 0.00 | |||
17 | Bg | 237 | 222 | 0.00 | |||
18 | Bu | 3224 | 3015 | 32.54 | |||
19 | Bu | 3120 | 2918 | 55.20 | |||
20 | Bu | 1600 | 1497 | 18.84 | |||
21 | Bu | 1521 | 1423 | 6.24 | |||
22 | Bu | 1202 | 1124 | 1.46 | |||
23 | Bu | 1045 | 977 | 96.63 | |||
24 | Bu | 289 | 270 | 16.61 |
A | B | C |
---|---|---|
1.00932 | 0.14583 | 0.13397 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.455 | 0.603 | 0.000 |
O2 | 0.455 | -0.603 | 0.000 |
C3 | 0.455 | 1.735 | 0.000 |
C4 | -0.455 | -1.735 | 0.000 |
H5 | -0.199 | 2.609 | 0.000 |
H6 | 1.078 | 1.720 | 0.896 |
H7 | 1.078 | 1.720 | -0.896 |
H8 | 0.199 | -2.609 | 0.000 |
H9 | -1.078 | -1.720 | 0.896 |
H10 | -1.078 | -1.720 | -0.896 |
O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.5095 | 1.4523 | 2.3374 | 2.0222 | 2.0975 | 2.0975 | 3.2769 | 2.5662 | 2.5662 | O2 | 1.5095 | 2.3374 | 1.4523 | 3.2769 | 2.5662 | 2.5662 | 2.0222 | 2.0975 | 2.0975 | C3 | 1.4523 | 2.3374 | 3.5870 | 1.0913 | 1.0914 | 1.0914 | 4.3509 | 3.8843 | 3.8843 | C4 | 2.3374 | 1.4523 | 3.5870 | 4.3509 | 3.8843 | 3.8843 | 1.0913 | 1.0914 | 1.0914 | H5 | 2.0222 | 3.2769 | 1.0913 | 4.3509 | 1.7953 | 1.7953 | 5.2323 | 4.5067 | 4.5067 | H6 | 2.0975 | 2.5662 | 1.0914 | 3.8843 | 1.7953 | 1.7916 | 4.5067 | 4.0597 | 4.4374 | H7 | 2.0975 | 2.5662 | 1.0914 | 3.8843 | 1.7953 | 1.7916 | 4.5067 | 4.4374 | 4.0597 | H8 | 3.2769 | 2.0222 | 4.3509 | 1.0913 | 5.2323 | 4.5067 | 4.5067 | 1.7953 | 1.7953 | H9 | 2.5662 | 2.0975 | 3.8843 | 1.0914 | 4.5067 | 4.0597 | 4.4374 | 1.7953 | 1.7916 | H10 | 2.5662 | 2.0975 | 3.8843 | 1.0914 | 4.5067 | 4.4374 | 4.0597 | 1.7953 | 1.7916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 104.206 | O1 | C3 | H5 | 104.419 | |
O1 | C3 | H6 | 110.296 | O1 | C3 | H7 | 110.296 | |
O2 | O1 | C3 | 104.206 | O2 | C4 | H8 | 104.419 | |
O2 | C4 | H9 | 110.296 | O2 | C4 | H10 | 110.296 | |
H5 | C3 | H6 | 110.680 | H5 | C3 | H7 | 110.680 | |
H6 | C3 | H7 | 110.333 | H8 | C4 | H9 | 110.680 | |
H8 | C4 | H10 | 110.680 | H9 | C4 | H10 | 110.333 |