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 | -229.390888 |
Energy at 298.15K | -229.398004 |
Nuclear repulsion energy | 134.985218 |
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 | 3269 | 3020 | 0.00 | |||
2 | Ag | 3161 | 2920 | 0.00 | |||
3 | Ag | 1612 | 1489 | 0.00 | |||
4 | Ag | 1550 | 1432 | 0.00 | |||
5 | Ag | 1344 | 1242 | 0.00 | |||
6 | Ag | 1202 | 1111 | 0.00 | |||
7 | Ag | 934 | 862 | 0.00 | |||
8 | Ag | 519 | 479 | 0.00 | |||
9 | Au | 3239 | 2992 | 82.43 | |||
10 | Au | 1563 | 1444 | 8.23 | |||
11 | Au | 1240 | 1146 | 2.87 | |||
12 | Au | 222 | 205 | 3.42 | |||
13 | Au | 21 | 19 | 13.48 | |||
14 | Bg | 3239 | 2992 | 0.00 | |||
15 | Bg | 1563 | 1444 | 0.00 | |||
16 | Bg | 1245 | 1150 | 0.00 | |||
17 | Bg | 279 | 258 | 0.00 | |||
18 | Bu | 3269 | 3020 | 38.04 | |||
19 | Bu | 3157 | 2917 | 75.60 | |||
20 | Bu | 1606 | 1483 | 19.20 | |||
21 | Bu | 1541 | 1423 | 11.73 | |||
22 | Bu | 1245 | 1150 | 9.36 | |||
23 | Bu | 1147 | 1059 | 132.45 | |||
24 | Bu | 323 | 299 | 12.60 |
A | B | C |
---|---|---|
1.07670 | 0.15568 | 0.14343 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.434 | 0.570 | 0.000 |
O2 | 0.434 | -0.570 | 0.000 |
C3 | 0.434 | 1.678 | 0.000 |
C4 | -0.434 | -1.678 | 0.000 |
H5 | -0.218 | 2.547 | 0.000 |
H6 | 1.060 | 1.679 | 0.891 |
H7 | 1.060 | 1.679 | -0.891 |
H8 | 0.218 | -2.547 | 0.000 |
H9 | -1.060 | -1.679 | 0.891 |
H10 | -1.060 | -1.679 | -0.891 |
O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4322 | 1.4074 | 2.2472 | 1.9891 | 2.0632 | 2.0632 | 3.1842 | 2.4988 | 2.4988 | O2 | 1.4322 | 2.2472 | 1.4074 | 3.1842 | 2.4988 | 2.4988 | 1.9891 | 2.0632 | 2.0632 | C3 | 1.4074 | 2.2472 | 3.4655 | 1.0869 | 1.0892 | 1.0892 | 4.2301 | 3.7808 | 3.7808 | C4 | 2.2472 | 1.4074 | 3.4655 | 4.2301 | 3.7808 | 3.7808 | 1.0869 | 1.0892 | 1.0892 | H5 | 1.9891 | 3.1842 | 1.0869 | 4.2301 | 1.7835 | 1.7835 | 5.1128 | 4.4006 | 4.4006 | H6 | 2.0632 | 2.4988 | 1.0892 | 3.7808 | 1.7835 | 1.7830 | 4.4006 | 3.9714 | 4.3533 | H7 | 2.0632 | 2.4988 | 1.0892 | 3.7808 | 1.7835 | 1.7830 | 4.4006 | 4.3533 | 3.9714 | H8 | 3.1842 | 1.9891 | 4.2301 | 1.0869 | 5.1128 | 4.4006 | 4.4006 | 1.7835 | 1.7835 | H9 | 2.4988 | 2.0632 | 3.7808 | 1.0892 | 4.4006 | 3.9714 | 4.3533 | 1.7835 | 1.7830 | H10 | 2.4988 | 2.0632 | 3.7808 | 1.0892 | 4.4006 | 4.3533 | 3.9714 | 1.7835 | 1.7830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 104.628 | O1 | C3 | H5 | 105.055 | |
O1 | C3 | H6 | 110.827 | O1 | C3 | H7 | 110.827 | |
O2 | O1 | C3 | 104.628 | O2 | C4 | H8 | 105.055 | |
O2 | C4 | H9 | 110.827 | O2 | C4 | H10 | 110.827 | |
H5 | C3 | H6 | 110.085 | H5 | C3 | H7 | 110.085 | |
H6 | C3 | H7 | 109.871 | H8 | C4 | H9 | 110.085 | |
H8 | C4 | H10 | 110.085 | H9 | C4 | H10 | 109.871 |