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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.330029 |
Energy at 298.15K | -303.336782 |
HF Energy | -302.517048 |
Nuclear repulsion energy | 195.675502 |
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 | 3203 | 3018 | 0.63 | |||
2 | A | 3112 | 2932 | 0.41 | |||
3 | A | 1592 | 1500 | 0.01 | |||
4 | A | 1460 | 1375 | 13.42 | |||
5 | A | 1256 | 1183 | 2.70 | |||
6 | A | 1178 | 1110 | 0.01 | |||
7 | A | 1077 | 1015 | 32.07 | |||
8 | A | 995 | 937 | 63.87 | |||
9 | A | 840 | 792 | 9.22 | |||
10 | A | 754 | 710 | 0.79 | |||
11 | A | 392 | 369 | 6.83 | |||
12 | B | 3204 | 3019 | 45.59 | |||
13 | B | 3111 | 2931 | 108.08 | |||
14 | B | 1581 | 1490 | 6.06 | |||
15 | B | 1402 | 1321 | 2.11 | |||
16 | B | 1245 | 1173 | 6.52 | |||
17 | B | 1172 | 1105 | 12.68 | |||
18 | B | 1132 | 1067 | 194.70 | |||
19 | B | 983 | 926 | 4.64 | |||
20 | B | 711 | 670 | 2.79 | |||
21 | B | 172 | 162 | 19.10 |
A | B | C |
---|---|---|
0.27297 | 0.26981 | 0.15284 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.193 |
C2 | 0.000 | 1.120 | 0.319 |
C3 | 0.000 | -1.120 | 0.319 |
O4 | -0.395 | -0.624 | -0.947 |
O5 | 0.395 | 0.624 | -0.947 |
H6 | -1.002 | 1.559 | 0.274 |
H7 | 1.002 | -1.559 | 0.274 |
H8 | 0.758 | 1.846 | 0.620 |
H9 | -0.758 | -1.846 | 0.620 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4201 | 1.4201 | 2.2636 | 2.2636 | 2.0688 | 2.0688 | 2.0757 | 2.0757 | C2 | 1.4201 | 2.2396 | 2.1908 | 1.4164 | 1.0953 | 2.8608 | 1.0919 | 3.0756 | C3 | 1.4201 | 2.2396 | 1.4164 | 2.1908 | 2.8608 | 1.0953 | 3.0756 | 1.0919 | O4 | 2.2636 | 2.1908 | 1.4164 | 1.4765 | 2.5738 | 2.0782 | 3.1440 | 2.0205 | O5 | 2.2636 | 1.4164 | 2.1908 | 1.4765 | 2.0782 | 2.5738 | 2.0205 | 3.1440 | H6 | 2.0688 | 1.0953 | 2.8608 | 2.5738 | 2.0782 | 3.7072 | 1.8169 | 3.4312 | H7 | 2.0688 | 2.8608 | 1.0953 | 2.0782 | 2.5738 | 3.7072 | 3.4312 | 1.8169 | H8 | 2.0757 | 1.0919 | 3.0756 | 3.1440 | 2.0205 | 1.8169 | 3.4312 | 3.9906 | H9 | 2.0757 | 3.0756 | 1.0919 | 2.0205 | 3.1440 | 3.4312 | 1.8169 | 3.9906 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 74.217 | O1 | C2 | H6 | 109.989 | |
O1 | C2 | H8 | 110.767 | O1 | C3 | O5 | 74.217 | |
O1 | C3 | H7 | 109.989 | O1 | C3 | H9 | 110.767 | |
C2 | O1 | C3 | 104.097 | C2 | O4 | O5 | 39.757 | |
C3 | O5 | O4 | 39.757 | O4 | C2 | H6 | 97.484 | |
O4 | C2 | H8 | 144.453 | O5 | C3 | H7 | 97.484 | |
O5 | C3 | H9 | 144.453 | H6 | C2 | H8 | 112.339 | |
H7 | C3 | H9 | 112.339 |