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 | -226.892251 |
Energy at 298.15K | -226.897821 |
Nuclear repulsion energy | 125.412038 |
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 | 3065 | 2970 | 0.00 | |||
2 | Ag | 1646 | 1595 | 0.00 | |||
3 | Ag | 1034 | 1002 | 0.00 | |||
4 | Ag | 831 | 805 | 0.00 | |||
5 | Au | 1091 | 1057 | 0.00 | |||
6 | B1g | 1304 | 1264 | 0.00 | |||
7 | B1g | 952 | 923 | 0.00 | |||
8 | B1u | 3119 | 3023 | 113.59 | |||
9 | B1u | 1141 | 1106 | 17.44 | |||
10 | B1u | 162 | 157 | 25.81 | |||
11 | B2g | 3112 | 3016 | 0.00 | |||
12 | B2g | 1106 | 1072 | 0.00 | |||
13 | B2u | 1409 | 1366 | 3.02 | |||
14 | B2u | 810 | 785 | 34.87 | |||
15 | B3g | 1016 | 985 | 0.00 | |||
16 | B3u | 3052 | 2958 | 108.56 | |||
17 | B3u | 1607 | 1558 | 21.71 | |||
18 | B3u | 966 | 936 | 129.91 |
A | B | C |
---|---|---|
0.41841 | 0.41435 | 0.22692 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.041 | 0.000 | 0.000 |
C2 | 1.041 | 0.000 | 0.000 |
O3 | 0.000 | 1.080 | 0.000 |
O4 | 0.000 | -1.080 | 0.000 |
H5 | -1.648 | 0.000 | 0.911 |
H6 | 1.648 | 0.000 | 0.911 |
H7 | -1.648 | 0.000 | -0.911 |
H8 | 1.648 | 0.000 | -0.911 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 2.0814 | 1.5001 | 1.5001 | 1.0947 | 2.8391 | 1.0947 | 2.8391 | C2 | 2.0814 | 1.5001 | 1.5001 | 2.8391 | 1.0947 | 2.8391 | 1.0947 | O3 | 1.5001 | 1.5001 | 2.1608 | 2.1711 | 2.1711 | 2.1711 | 2.1711 | O4 | 1.5001 | 1.5001 | 2.1608 | 2.1711 | 2.1711 | 2.1711 | 2.1711 | H5 | 1.0947 | 2.8391 | 2.1711 | 2.1711 | 3.2967 | 1.8212 | 3.7663 | H6 | 2.8391 | 1.0947 | 2.1711 | 2.1711 | 3.2967 | 3.7663 | 1.8212 | H7 | 1.0947 | 2.8391 | 2.1711 | 2.1711 | 1.8212 | 3.7663 | 3.2967 | H8 | 2.8391 | 1.0947 | 2.1711 | 2.1711 | 3.7663 | 1.8212 | 3.2967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C2 | 87.855 | C1 | O4 | C2 | 87.855 | |
O3 | C1 | O4 | 92.145 | O3 | C1 | H5 | 112.648 | |
O3 | C1 | H7 | 112.648 | O3 | C2 | O4 | 92.145 | |
O3 | C2 | H6 | 112.648 | O3 | C2 | H8 | 112.648 | |
O4 | C1 | H5 | 112.648 | O4 | C1 | H7 | 112.648 | |
O4 | C2 | H6 | 112.648 | O4 | C2 | H8 | 112.648 | |
H5 | C1 | H7 | 112.571 | H6 | C2 | H8 | 112.571 |