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 | -228.409949 |
Energy at 298.15K | -228.415578 |
Nuclear repulsion energy | 130.209467 |
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 | 3105 | 2936 | 0.00 | |||
2 | Ag | 1630 | 1541 | 0.00 | |||
3 | Ag | 1126 | 1064 | 0.00 | |||
4 | Ag | 887 | 839 | 0.00 | |||
5 | Au | 1146 | 1083 | 0.00 | |||
6 | B1g | 1374 | 1299 | 0.00 | |||
7 | B1g | 1034 | 977 | 0.00 | |||
8 | B1u | 3160 | 2988 | 105.17 | |||
9 | B1u | 1198 | 1133 | 20.44 | |||
10 | B1u | 115 | 109 | 20.51 | |||
11 | B2g | 3158 | 2985 | 0.00 | |||
12 | B2g | 1150 | 1088 | 0.00 | |||
13 | B2u | 1469 | 1389 | 28.81 | |||
14 | B2u | 967 | 914 | 113.09 | |||
15 | B3g | 1081 | 1022 | 0.00 | |||
16 | B3u | 3095 | 2926 | 175.59 | |||
17 | B3u | 1599 | 1512 | 21.17 | |||
18 | B3u | 1099 | 1039 | 239.55 |
A | B | C |
---|---|---|
0.45407 | 0.44523 | 0.24643 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.989 | 0.000 | 0.000 |
C2 | 0.989 | 0.000 | 0.000 |
O3 | 0.000 | 1.040 | 0.000 |
O4 | 0.000 | -1.040 | 0.000 |
H5 | -1.603 | 0.000 | 0.903 |
H6 | 1.603 | 0.000 | 0.903 |
H7 | -1.603 | 0.000 | -0.903 |
H8 | 1.603 | 0.000 | -0.903 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.9780 | 1.4349 | 1.4349 | 1.0924 | 2.7450 | 1.0924 | 2.7450 | C2 | 1.9780 | 1.4349 | 1.4349 | 2.7450 | 1.0924 | 2.7450 | 1.0924 | O3 | 1.4349 | 1.4349 | 2.0792 | 2.1135 | 2.1135 | 2.1135 | 2.1135 | O4 | 1.4349 | 1.4349 | 2.0792 | 2.1135 | 2.1135 | 2.1135 | 2.1135 | H5 | 1.0924 | 2.7450 | 2.1135 | 2.1135 | 3.2063 | 1.8067 | 3.6803 | H6 | 2.7450 | 1.0924 | 2.1135 | 2.1135 | 3.2063 | 3.6803 | 1.8067 | H7 | 1.0924 | 2.7450 | 2.1135 | 2.1135 | 1.8067 | 3.6803 | 3.2063 | H8 | 2.7450 | 1.0924 | 2.1135 | 2.1135 | 3.6803 | 1.8067 | 3.2063 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C2 | 87.143 | C1 | O4 | C2 | 87.143 | |
O3 | C1 | O4 | 92.857 | O3 | C1 | H5 | 112.800 | |
O3 | C1 | H7 | 112.800 | O3 | C2 | O4 | 92.857 | |
O3 | C2 | H6 | 112.800 | O3 | C2 | H8 | 112.800 | |
O4 | C1 | H5 | 112.800 | O4 | C1 | H7 | 112.800 | |
O4 | C2 | H6 | 112.800 | O4 | C2 | H8 | 112.800 | |
H5 | C1 | H7 | 111.581 | H6 | C2 | H8 | 111.581 |