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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -228.348874 |
Energy at 298.15K | -228.354528 |
Nuclear repulsion energy | 130.378336 |
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 | 3092 | 2913 | 0.00 | |||
2 | Ag | 1646 | 1551 | 0.00 | |||
3 | Ag | 1135 | 1069 | 0.00 | |||
4 | Ag | 877 | 826 | 0.00 | |||
5 | Au | 1153 | 1087 | 0.00 | |||
6 | B1g | 1373 | 1294 | 0.00 | |||
7 | B1g | 1046 | 986 | 0.00 | |||
8 | B1u | 3150 | 2968 | 135.18 | |||
9 | B1u | 1203 | 1134 | 18.70 | |||
10 | B1u | 133 | 125 | 16.89 | |||
11 | B2g | 3146 | 2964 | 0.00 | |||
12 | B2g | 1160 | 1093 | 0.00 | |||
13 | B2u | 1480 | 1395 | 21.53 | |||
14 | B2u | 970 | 914 | 97.49 | |||
15 | B3g | 1086 | 1024 | 0.00 | |||
16 | B3u | 3080 | 2902 | 174.19 | |||
17 | B3u | 1610 | 1517 | 25.50 | |||
18 | B3u | 1103 | 1040 | 234.15 |
A | B | C |
---|---|---|
0.45928 | 0.44261 | 0.24715 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.980 | 0.000 | 0.000 |
C2 | 0.980 | 0.000 | 0.000 |
O3 | 0.000 | 1.043 | 0.000 |
O4 | 0.000 | -1.043 | 0.000 |
H5 | -1.602 | 0.000 | 0.904 |
H6 | 1.602 | 0.000 | 0.904 |
H7 | -1.602 | 0.000 | -0.904 |
H8 | 1.602 | 0.000 | -0.904 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.9608 | 1.4314 | 1.4314 | 1.0967 | 2.7358 | 1.0967 | 2.7358 | C2 | 1.9608 | 1.4314 | 1.4314 | 2.7358 | 1.0967 | 2.7358 | 1.0967 | O3 | 1.4314 | 1.4314 | 2.0858 | 2.1143 | 2.1143 | 2.1143 | 2.1143 | O4 | 1.4314 | 1.4314 | 2.0858 | 2.1143 | 2.1143 | 2.1143 | 2.1143 | H5 | 1.0967 | 2.7358 | 2.1143 | 2.1143 | 3.2037 | 1.8074 | 3.6783 | H6 | 2.7358 | 1.0967 | 2.1143 | 2.1143 | 3.2037 | 3.6783 | 1.8074 | H7 | 1.0967 | 2.7358 | 2.1143 | 2.1143 | 1.8074 | 3.6783 | 3.2037 | H8 | 2.7358 | 1.0967 | 2.1143 | 2.1143 | 3.6783 | 1.8074 | 3.2037 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C2 | 86.460 | C1 | O4 | C2 | 86.460 | |
O3 | C1 | O4 | 93.540 | O3 | C1 | H5 | 112.837 | |
O3 | C1 | H7 | 112.837 | O3 | C2 | O4 | 93.540 | |
O3 | C2 | H6 | 112.837 | O3 | C2 | H8 | 112.837 | |
O4 | C1 | H5 | 112.837 | O4 | C1 | H7 | 112.837 | |
O4 | C2 | H6 | 112.837 | O4 | C2 | H8 | 112.837 | |
H5 | C1 | H7 | 110.968 | H6 | C2 | H8 | 110.968 |