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 | -378.842855 |
Energy at 298.15K | -378.848701 |
HF Energy | -377.657975 |
Counterpoise corrected energy | -378.842855 |
CP Energy at 298.15K | -378.848701 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 235.047194 |
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 | 3337 | 3165 | 0.00 | |||
2 | Ag | 3144 | 2982 | 0.00 | |||
3 | Ag | 1760 | 1670 | 0.00 | |||
4 | Ag | 1503 | 1426 | 0.00 | |||
5 | Ag | 1427 | 1353 | 0.00 | |||
6 | Ag | 1269 | 1204 | 0.00 | |||
7 | Ag | 688 | 653 | 0.00 | |||
8 | Ag | 196 | 186 | 0.00 | |||
9 | Ag | 165 | 156 | 0.00 | |||
10 | Au | 1122 | 1064 | 61.30 | |||
11 | Au | 989 | 938 | 186.99 | |||
12 | Au | 179 | 169 | 6.80 | |||
13 | Au | 70 | 66 | 1.82 | |||
14 | Bg | 1099 | 1043 | 0.00 | |||
15 | Bg | 963 | 913 | 0.00 | |||
16 | Bg | 266 | 253 | 0.00 | |||
17 | Bu | 3431 | 3255 | 1924.96 | |||
18 | Bu | 3140 | 2978 | 224.45 | |||
19 | Bu | 1818 | 1725 | 708.31 | |||
20 | Bu | 1477 | 1401 | 0.39 | |||
21 | Bu | 1423 | 1350 | 31.45 | |||
22 | Bu | 1274 | 1208 | 359.55 | |||
23 | Bu | 712 | 675 | 50.19 | |||
24 | Bu | 257 | 243 | 55.57 |
A | B | C |
---|---|---|
0.20220 | 0.07515 | 0.05479 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.624 | -1.006 | 0.000 |
C2 | -1.624 | 1.006 | 0.000 |
O3 | 1.624 | 0.213 | 0.000 |
O4 | -1.624 | -0.213 | 0.000 |
O5 | 0.568 | -1.791 | 0.000 |
O6 | -0.568 | 1.791 | 0.000 |
H7 | 2.550 | -1.591 | 0.000 |
H8 | -2.550 | 1.591 | 0.000 |
H9 | 0.244 | 1.228 | 0.000 |
H10 | -0.244 | -1.228 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8208 | 1.2189 | 3.3434 | 1.3152 | 3.5537 | 1.0954 | 4.9161 | 2.6254 | 1.8814 | C2 | 3.8208 | 3.3434 | 1.2189 | 3.5537 | 1.3152 | 4.9161 | 1.0954 | 1.8814 | 2.6254 | O3 | 1.2189 | 3.3434 | 3.2755 | 2.2645 | 2.7011 | 2.0275 | 4.3958 | 1.7126 | 2.3590 | O4 | 3.3434 | 1.2189 | 3.2755 | 2.7011 | 2.2645 | 4.3958 | 2.0275 | 2.3590 | 1.7126 | O5 | 1.3152 | 3.5537 | 2.2645 | 2.7011 | 3.7574 | 1.9921 | 4.6000 | 3.0356 | 0.9887 | O6 | 3.5537 | 1.3152 | 2.7011 | 2.2645 | 3.7574 | 4.6000 | 1.9921 | 0.9887 | 3.0356 | H7 | 1.0954 | 4.9161 | 2.0275 | 4.3958 | 1.9921 | 4.6000 | 6.0115 | 3.6415 | 2.8182 | H8 | 4.9161 | 1.0954 | 4.3958 | 2.0275 | 4.6000 | 1.9921 | 6.0115 | 2.8182 | 3.6415 | H9 | 2.6254 | 1.8814 | 1.7126 | 2.3590 | 3.0356 | 0.9887 | 3.6415 | 2.8182 | 2.5034 | H10 | 1.8814 | 2.6254 | 2.3590 | 1.7126 | 0.9887 | 3.0356 | 2.8182 | 3.6415 | 2.5034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 126.343 | C1 | O5 | H10 | 108.665 | |
C2 | O4 | H10 | 126.343 | C2 | O6 | H9 | 108.665 | |
O3 | C1 | O5 | 126.616 | O3 | C1 | H7 | 122.251 | |
O3 | H9 | O6 | 178.376 | O4 | C2 | O6 | 126.616 | |
O4 | C2 | H8 | 122.251 | O4 | H10 | O5 | 178.376 | |
O5 | C1 | H7 | 111.133 | O6 | C2 | H8 | 111.133 |