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 | -190.941333 |
Energy at 298.15K | -190.944632 |
HF Energy | -190.941333 |
Nuclear repulsion energy | 69.380585 |
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 | 3841 | 3706 | 49.21 | |||
2 | A | 3673 | 3544 | 149.35 | |||
3 | A | 3005 | 2899 | 63.36 | |||
4 | A | 2920 | 2818 | 76.54 | |||
5 | A | 1796 | 1733 | 82.80 | |||
6 | A | 1699 | 1640 | 55.13 | |||
7 | A | 1528 | 1475 | 16.74 | |||
8 | A | 1274 | 1229 | 6.59 | |||
9 | A | 1216 | 1173 | 3.33 | |||
10 | A | 602 | 580 | 196.12 | |||
11 | A | 328 | 316 | 52.21 | |||
12 | A | 233 | 225 | 41.79 | |||
13 | A | 203 | 195 | 74.89 | |||
14 | A | 195 | 188 | 30.87 | |||
15 | A | 147 | 142 | 27.82 |
A | B | C |
---|---|---|
1.22754 | 0.17445 | 0.15489 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.042 | -0.499 | -0.084 |
O2 | 1.809 | 0.098 | -0.104 |
O3 | -0.946 | -0.679 | 0.007 |
H4 | 2.146 | 0.052 | 0.798 |
C5 | -1.228 | 0.498 | 0.007 |
H6 | -0.444 | 1.276 | 0.008 |
H7 | -2.281 | 0.839 | 0.008 |
H1 | O2 | O3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9721 | 1.9980 | 1.5169 | 2.4806 | 2.3167 | 3.5833 | O2 | 0.9721 | 2.8644 | 0.9641 | 3.0648 | 2.5446 | 4.1579 | O3 | 1.9980 | 2.8644 | 3.2746 | 1.2104 | 2.0188 | 2.0216 | H4 | 1.5169 | 0.9641 | 3.2746 | 3.4944 | 2.9721 | 4.5659 | C5 | 2.4806 | 3.0648 | 1.2104 | 3.4944 | 1.1046 | 1.1071 | H6 | 2.3167 | 2.5446 | 2.0188 | 2.9721 | 1.1046 | 1.8886 | H7 | 3.5833 | 4.1579 | 2.0216 | 4.5659 | 1.1071 | 1.8886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 103.153 | H1 | O3 | C5 | 98.276 | |
O2 | H1 | O3 | 147.272 | O3 | C5 | H6 | 121.325 | |
O3 | C5 | H7 | 121.392 | H6 | C5 | H7 | 117.284 |