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 | -228.365006 |
Energy at 298.15K | -228.370739 |
HF Energy | -227.728957 |
Nuclear repulsion energy | 130.742035 |
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 | 3093 | 2902 | 0.00 | |||
2 | Ag | 1647 | 1545 | 0.00 | |||
3 | Ag | 1159 | 1088 | 0.00 | |||
4 | Ag | 914 | 858 | 0.00 | |||
5 | Au | 1162 | 1090 | 0.00 | |||
6 | B1g | 1381 | 1296 | 0.00 | |||
7 | B1g | 1077 | 1010 | 0.00 | |||
8 | B1u | 3143 | 2949 | 132.94 | |||
9 | B1u | 1213 | 1138 | 21.59 | |||
10 | B1u | 162 | 152 | 17.82 | |||
11 | B2g | 3139 | 2945 | 0.00 | |||
12 | B2g | 1164 | 1092 | 0.00 | |||
13 | B2u | 1493 | 1401 | 24.71 | |||
14 | B2u | 1003 | 941 | 97.20 | |||
15 | B3g | 1110 | 1041 | 0.00 | |||
16 | B3u | 3081 | 2890 | 162.34 | |||
17 | B3u | 1612 | 1512 | 21.56 | |||
18 | B3u | 1128 | 1059 | 235.38 |
A | B | C |
---|---|---|
0.45869 | 0.44834 | 0.24874 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.976 | 0.000 | 0.000 |
C2 | 0.976 | 0.000 | 0.000 |
O3 | 0.000 | 1.038 | 0.000 |
O4 | 0.000 | -1.038 | 0.000 |
H5 | -1.602 | 0.000 | 0.902 |
H6 | 1.602 | 0.000 | 0.902 |
H7 | -1.602 | 0.000 | -0.902 |
H8 | 1.602 | 0.000 | -0.902 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.9521 | 1.4249 | 1.4249 | 1.0981 | 2.7313 | 1.0981 | 2.7313 | C2 | 1.9521 | 1.4249 | 1.4249 | 2.7313 | 1.0981 | 2.7313 | 1.0981 | O3 | 1.4249 | 1.4249 | 2.0761 | 2.1114 | 2.1114 | 2.1114 | 2.1114 | O4 | 1.4249 | 1.4249 | 2.0761 | 2.1114 | 2.1114 | 2.1114 | 2.1114 | H5 | 1.0981 | 2.7313 | 2.1114 | 2.1114 | 3.2041 | 1.8043 | 3.6771 | H6 | 2.7313 | 1.0981 | 2.1114 | 2.1114 | 3.2041 | 3.6771 | 1.8043 | H7 | 1.0981 | 2.7313 | 2.1114 | 2.1114 | 1.8043 | 3.6771 | 3.2041 | H8 | 2.7313 | 1.0981 | 2.1114 | 2.1114 | 3.6771 | 1.8043 | 3.2041 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C2 | 86.472 | C1 | O4 | C2 | 86.472 | |
O3 | C1 | O4 | 93.528 | O3 | C1 | H5 | 112.987 | |
O3 | C1 | H7 | 112.987 | O3 | C2 | O4 | 93.528 | |
O3 | C2 | H6 | 112.987 | O3 | C2 | H8 | 112.987 | |
O4 | C1 | H5 | 112.987 | O4 | C1 | H7 | 112.987 | |
O4 | C2 | H6 | 112.987 | O4 | C2 | H8 | 112.987 | |
H5 | C1 | H7 | 110.486 | H6 | C2 | H8 | 110.486 |