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 | -153.952092 |
Energy at 298.15K | -153.957157 |
HF Energy | -153.464809 |
Nuclear repulsion energy | 75.112322 |
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 | 3972 | 3972 | 41.32 | |||
2 | A | 3240 | 3240 | 44.59 | |||
3 | A | 3222 | 3222 | 21.38 | |||
4 | A | 3192 | 3192 | 21.73 | |||
5 | A | 3107 | 3107 | 25.33 | |||
6 | A | 1563 | 1563 | 1.69 | |||
7 | A | 1539 | 1539 | 6.85 | |||
8 | A | 1520 | 1520 | 21.77 | |||
9 | A | 1453 | 1453 | 0.99 | |||
10 | A | 1335 | 1335 | 143.82 | |||
11 | A | 1252 | 1252 | 27.58 | |||
12 | A | 1103 | 1103 | 23.57 | |||
13 | A | 1080 | 1080 | 15.15 | |||
14 | A | 966 | 966 | 9.28 | |||
15 | A | 680 | 680 | 13.42 | |||
16 | A | 422 | 422 | 10.97 | |||
17 | A | 367 | 367 | 140.86 | |||
18 | A | 195 | 195 | 3.99 |
A | B | C |
---|---|---|
1.52702 | 0.31760 | 0.27834 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.092 | 0.514 | -0.112 |
C2 | 1.224 | -0.166 | 0.012 |
O3 | -1.162 | -0.341 | 0.026 |
H4 | -0.222 | 1.514 | 0.286 |
H5 | 1.275 | -1.010 | -0.672 |
H6 | 2.030 | 0.523 | -0.225 |
H7 | 1.390 | -0.551 | 1.022 |
H8 | -1.972 | 0.169 | -0.022 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4871 | 1.3759 | 1.0841 | 2.1230 | 2.1252 | 2.1485 | 1.9127 | C2 | 1.4871 | 2.3922 | 2.2341 | 1.0878 | 1.0867 | 1.0928 | 3.2137 | O3 | 1.3759 | 2.3922 | 2.0955 | 2.6219 | 3.3159 | 2.7474 | 0.9588 | H4 | 1.0841 | 2.2341 | 2.0955 | 3.0874 | 2.5129 | 2.7213 | 2.2278 | H5 | 2.1230 | 1.0878 | 2.6219 | 3.0874 | 1.7663 | 1.7593 | 3.5153 | H6 | 2.1252 | 1.0867 | 3.3159 | 2.5129 | 1.7663 | 1.7655 | 4.0223 | H7 | 2.1485 | 1.0928 | 2.7474 | 2.7213 | 1.7593 | 1.7655 | 3.5933 | H8 | 1.9127 | 3.2137 | 0.9588 | 2.2278 | 3.5153 | 4.0223 | 3.5933 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.113 | C1 | C2 | H6 | 110.353 | |
C1 | C2 | H7 | 111.866 | C1 | O3 | H8 | 108.711 | |
C2 | C1 | O3 | 113.295 | C2 | C1 | H4 | 119.842 | |
O3 | C1 | H4 | 116.326 | H5 | C2 | H6 | 108.637 | |
H5 | C2 | H7 | 107.568 | H6 | C2 | H7 | 108.197 |