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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -265.908671 |
Energy at 298.15K | -265.912660 |
HF Energy | -265.908671 |
Nuclear repulsion energy | 117.801600 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3897 | 3754 | 67.33 | |||
2 | A | 3774 | 3636 | 26.37 | |||
3 | A | 3724 | 3588 | 60.77 | |||
4 | A | 3141 | 3026 | 10.98 | |||
5 | A | 1889 | 1819 | 316.03 | |||
6 | A | 1729 | 1666 | 75.23 | |||
7 | A | 1417 | 1365 | 11.72 | |||
8 | A | 1308 | 1260 | 7.24 | |||
9 | A | 1156 | 1114 | 267.71 | |||
10 | A | 1087 | 1047 | 1.74 | |||
11 | A | 701 | 676 | 162.74 | |||
12 | A | 632 | 609 | 54.52 | |||
13 | A | 472 | 455 | 260.73 | |||
14 | A | 236 | 227 | 117.45 | |||
15 | A | 184 | 177 | 88.52 | |||
16 | A | 150 | 145 | 0.34 | |||
17 | A | 109 | 105 | 13.45 | |||
18 | A | 87 | 83 | 9.39 |
A | B | C |
---|---|---|
0.65700 | 0.09879 | 0.08657 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.822 | 0.488 | -0.171 |
O2 | 2.348 | -0.321 | -0.094 |
O3 | -0.239 | 0.945 | 0.010 |
H4 | 2.709 | -0.278 | 0.800 |
H5 | -0.978 | 1.580 | 0.003 |
C6 | -0.785 | -0.290 | 0.002 |
O7 | -1.966 | -0.502 | 0.004 |
H8 | 0.020 | -1.035 | -0.006 |
H1 | O2 | O3 | H4 | H5 | C6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 0.9678 | 2.1189 | 1.5222 | 3.0106 | 2.7264 | 3.9194 | 2.3654 | O2 | 0.9678 | 2.8819 | 0.9650 | 3.8319 | 3.1347 | 4.3189 | 2.4364 | O3 | 2.1189 | 2.8819 | 3.2882 | 0.9740 | 1.3505 | 2.2534 | 1.9979 | H4 | 1.5222 | 0.9650 | 3.2882 | 4.2049 | 3.5844 | 4.7479 | 2.9077 | H5 | 3.0106 | 3.8319 | 0.9740 | 4.2049 | 1.8792 | 2.3040 | 2.7992 | C6 | 2.7264 | 3.1347 | 1.3505 | 3.5844 | 1.8792 | 1.1998 | 1.0978 | O7 | 3.9194 | 4.3189 | 2.2534 | 4.7479 | 2.3040 | 1.1998 | 2.0569 | H8 | 2.3654 | 2.4364 | 1.9979 | 2.9077 | 2.7992 | 1.0978 | 2.0569 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 103.910 | H1 | O3 | H5 | 151.429 | |
H1 | O3 | C6 | 101.279 | O2 | H1 | O3 | 134.578 | |
O3 | C6 | O7 | 124.043 | O3 | C6 | H8 | 108.939 | |
H5 | O3 | C6 | 106.762 | O7 | C6 | H8 | 127.017 |