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 | -154.016518 |
Energy at 298.15K | -154.021570 |
HF Energy | -153.486703 |
Nuclear repulsion energy | 75.095795 |
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 | 3929 | 3929 | 34.76 | |||
2 | A | 3175 | 3175 | 48.29 | |||
3 | A | 3159 | 3159 | 15.22 | |||
4 | A | 3123 | 3123 | 19.38 | |||
5 | A | 3039 | 3039 | 29.94 | |||
6 | A | 1536 | 1536 | 4.13 | |||
7 | A | 1512 | 1512 | 18.57 | |||
8 | A | 1504 | 1504 | 9.24 | |||
9 | A | 1436 | 1436 | 3.03 | |||
10 | A | 1350 | 1350 | 170.16 | |||
11 | A | 1248 | 1248 | 28.62 | |||
12 | A | 1100 | 1100 | 23.69 | |||
13 | A | 1063 | 1063 | 9.33 | |||
14 | A | 959 | 959 | 7.90 | |||
15 | A | 654 | 654 | 15.85 | |||
16 | A | 423 | 423 | 15.16 | |||
17 | A | 378 | 378 | 158.12 | |||
18 | A | 188 | 188 | 4.68 |
A | B | C |
---|---|---|
1.52916 | 0.31719 | 0.27818 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.096 | 0.511 | -0.111 |
C2 | 1.226 | -0.164 | 0.012 |
O3 | -1.160 | -0.341 | 0.025 |
H4 | -0.232 | 1.519 | 0.280 |
H5 | 1.278 | -1.017 | -0.670 |
H6 | 2.034 | 0.528 | -0.232 |
H7 | 1.396 | -0.546 | 1.029 |
H8 | -1.972 | 0.161 | -0.017 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4895 | 1.3697 | 1.0896 | 2.1297 | 2.1337 | 2.1543 | 1.9110 | C2 | 1.4895 | 2.3928 | 2.2428 | 1.0933 | 1.0919 | 1.0990 | 3.2149 | O3 | 1.3697 | 2.3928 | 2.0942 | 2.6244 | 3.3205 | 2.7540 | 0.9553 | H4 | 1.0896 | 2.2428 | 2.0942 | 3.1004 | 2.5256 | 2.7337 | 2.2277 | H5 | 2.1297 | 1.0933 | 2.6244 | 3.1004 | 1.7746 | 1.7674 | 3.5185 | H6 | 2.1337 | 1.0919 | 3.3205 | 2.5256 | 1.7746 | 1.7749 | 4.0290 | H7 | 2.1543 | 1.0990 | 2.7540 | 2.7337 | 1.7674 | 1.7749 | 3.5970 | H8 | 1.9110 | 3.2149 | 0.9553 | 2.2277 | 3.5185 | 4.0290 | 3.5970 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.143 | C1 | C2 | H6 | 110.550 | |
C1 | C2 | H7 | 111.773 | C1 | O3 | H8 | 109.256 | |
C2 | C1 | O3 | 113.554 | C2 | C1 | H4 | 120.025 | |
O3 | C1 | H4 | 116.290 | H5 | C2 | H6 | 108.602 | |
H5 | C2 | H7 | 107.450 | H6 | C2 | H7 | 108.210 |