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 | 2A |
hartrees | |
---|---|
Energy at 0K | -29.695551 |
Energy at 298.15K | -29.700469 |
HF Energy | -29.442060 |
Nuclear repulsion energy | 43.644318 |
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 | 3301 | 3190 | 43.31 | |||
2 | A | 3201 | 3093 | 39.25 | |||
3 | A | 3138 | 3032 | 75.10 | |||
4 | A | 3119 | 3014 | 60.85 | |||
5 | A | 3031 | 2929 | 69.72 | |||
6 | A | 1524 | 1473 | 9.42 | |||
7 | A | 1512 | 1461 | 6.97 | |||
8 | A | 1494 | 1444 | 1.90 | |||
9 | A | 1463 | 1414 | 7.07 | |||
10 | A | 1230 | 1189 | 15.97 | |||
11 | A | 1198 | 1157 | 145.62 | |||
12 | A | 1148 | 1109 | 1.91 | |||
13 | A | 1102 | 1065 | 24.69 | |||
14 | A | 878 | 848 | 22.70 | |||
15 | A | 764 | 738 | 45.51 | |||
16 | A | 400 | 387 | 5.74 | |||
17 | A | 296 | 286 | 18.73 | |||
18 | A | 161 | 156 | 3.27 |
A | B | C |
---|---|---|
1.47356 | 0.32697 | 0.28471 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.093 | -0.563 | -0.057 |
C2 | -1.194 | 0.182 | 0.022 |
C3 | 1.258 | 0.243 | 0.087 |
H4 | -1.976 | -0.570 | -0.179 |
H5 | -1.320 | 0.618 | 1.034 |
H6 | -1.220 | 0.984 | -0.747 |
H7 | 2.175 | -0.353 | 0.014 |
H8 | 1.214 | 1.270 | -0.319 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4888 | 1.4239 | 2.0725 | 2.1394 | 2.1430 | 2.0942 | 2.1644 | C2 | 1.4888 | 2.4538 | 1.1028 | 1.1089 | 1.1115 | 3.4117 | 2.6647 | C3 | 1.4239 | 2.4538 | 3.3452 | 2.7715 | 2.7173 | 1.0964 | 1.1051 | H4 | 2.0725 | 1.1028 | 3.3452 | 1.8194 | 1.8192 | 4.1615 | 3.6853 | H5 | 2.1394 | 1.1089 | 2.7715 | 1.8194 | 1.8204 | 3.7679 | 2.9456 | H6 | 2.1430 | 1.1115 | 2.7173 | 1.8192 | 1.8204 | 3.7274 | 2.4876 | H7 | 2.0942 | 3.4117 | 1.0964 | 4.1615 | 3.7679 | 3.7274 | 1.9153 | H8 | 2.1644 | 2.6647 | 1.1051 | 3.6853 | 2.9456 | 2.4876 | 1.9153 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 105.231 | O1 | C2 | H5 | 110.029 | |
O1 | C2 | H6 | 110.155 | O1 | C3 | H7 | 111.736 | |
O1 | C3 | H8 | 117.151 | C2 | O1 | C3 | 114.781 | |
H4 | C2 | H5 | 110.703 | H4 | C2 | H6 | 110.489 | |
H5 | C2 | H6 | 110.136 | H7 | C3 | H8 | 120.920 |