Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -152.908869 |
Energy at 298.15K | -152.913818 |
HF Energy | -152.598630 |
Nuclear repulsion energy | 73.639538 |
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 | 3542 | 3388 | 3.34 | |||
2 | A | 3122 | 2986 | 42.44 | |||
3 | A | 3104 | 2969 | 16.19 | |||
4 | A | 3078 | 2944 | 17.64 | |||
5 | A | 3005 | 2874 | 21.84 | |||
6 | A | 1579 | 1511 | 2.70 | |||
7 | A | 1557 | 1490 | 6.12 | |||
8 | A | 1483 | 1418 | 16.17 | |||
9 | A | 1470 | 1406 | 1.02 | |||
10 | A | 1310 | 1253 | 93.46 | |||
11 | A | 1182 | 1130 | 30.34 | |||
12 | A | 1104 | 1056 | 3.88 | |||
13 | A | 1058 | 1012 | 61.94 | |||
14 | A | 914 | 874 | 4.75 | |||
15 | A | 659 | 630 | 13.81 | |||
16 | A | 396 | 378 | 17.48 | |||
17 | A | 348 | 333 | 163.82 | |||
18 | A | 170 | 162 | 2.96 |
A | B | C |
---|---|---|
1.46138 | 0.30622 | 0.26772 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.082 | 0.532 | -0.106 |
C2 | 1.244 | -0.178 | 0.010 |
O3 | -1.188 | -0.345 | 0.030 |
H4 | -0.187 | 1.546 | 0.289 |
H5 | 1.243 | -1.059 | -0.645 |
H6 | 2.059 | 0.493 | -0.292 |
H7 | 1.438 | -0.521 | 1.041 |
H8 | -2.027 | 0.172 | -0.057 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5090 | 1.4182 | 1.0934 | 2.1398 | 2.1494 | 2.1765 | 1.9789 | C2 | 1.5090 | 2.4380 | 2.2581 | 1.0981 | 1.0978 | 1.1035 | 3.2907 | O3 | 1.4182 | 2.4380 | 2.1553 | 2.6220 | 3.3687 | 2.8191 | 0.9893 | H4 | 1.0934 | 2.2581 | 2.1553 | 3.1155 | 2.5482 | 2.7352 | 2.3225 | H5 | 2.1398 | 1.0981 | 2.6220 | 3.1155 | 1.7885 | 1.7799 | 3.5434 | H6 | 2.1494 | 1.0978 | 3.3687 | 2.5482 | 1.7885 | 1.7868 | 4.1055 | H7 | 2.1765 | 1.1035 | 2.8191 | 2.7352 | 1.7799 | 1.7868 | 3.7000 | H8 | 1.9789 | 3.2907 | 0.9893 | 2.3225 | 3.5434 | 4.1055 | 3.7000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.313 | C1 | C2 | H6 | 110.086 | |
C1 | C2 | H7 | 111.900 | C1 | O3 | H8 | 109.266 | |
C2 | C1 | O3 | 112.752 | C2 | C1 | H4 | 119.534 | |
O3 | C1 | H4 | 117.635 | H5 | C2 | H6 | 109.068 | |
H5 | C2 | H7 | 107.885 | H6 | C2 | H7 | 108.524 |