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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 | 1A |
hartrees | |
---|---|
Energy at 0K | -253.736696 |
Energy at 298.15K | |
HF Energy | -253.002888 |
Nuclear repulsion energy | 131.187752 |
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 | 3907 | 3907 | 33.56 | |||
2 | A | 3150 | 3150 | 40.51 | |||
3 | A | 3126 | 3126 | 33.52 | |||
4 | A | 3087 | 3087 | 26.19 | |||
5 | A | 3042 | 3042 | 44.82 | |||
6 | A | 1530 | 1530 | 2.65 | |||
7 | A | 1526 | 1526 | 3.76 | |||
8 | A | 1483 | 1483 | 40.96 | |||
9 | A | 1448 | 1448 | 24.51 | |||
10 | A | 1423 | 1423 | 0.78 | |||
11 | A | 1303 | 1303 | 7.54 | |||
12 | A | 1255 | 1255 | 15.14 | |||
13 | A | 1164 | 1164 | 21.13 | |||
14 | A | 1143 | 1143 | 66.19 | |||
15 | A | 1097 | 1097 | 54.64 | |||
16 | A | 922 | 922 | 15.90 | |||
17 | A | 893 | 893 | 35.42 | |||
18 | A | 530 | 530 | 9.98 | |||
19 | A | 454 | 454 | 130.16 | |||
20 | A | 328 | 328 | 12.02 | |||
21 | A | 170 | 170 | 10.68 |
A | B | C |
---|---|---|
0.52514 | 0.18472 | 0.15348 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.687 | 0.579 | 0.283 |
C2 | -0.718 | 0.561 | -0.283 |
O3 | 1.441 | -0.519 | -0.188 |
F4 | -1.347 | -0.601 | 0.160 |
H5 | 1.201 | 1.488 | -0.045 |
H6 | 0.632 | 0.589 | 1.382 |
H7 | -1.304 | 1.420 | 0.058 |
H8 | -0.691 | 0.526 | -1.376 |
H9 | 0.933 | -1.300 | 0.040 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5142 | 1.4135 | 2.3544 | 1.0947 | 1.1002 | 2.1732 | 2.1571 | 1.9111 | C2 | 1.5142 | 2.4160 | 1.3933 | 2.1445 | 2.1425 | 1.0952 | 1.0941 | 2.5083 | O3 | 1.4135 | 2.4160 | 2.8109 | 2.0268 | 2.0854 | 3.3707 | 2.6556 | 0.9591 | F4 | 2.3544 | 1.3933 | 2.8109 | 3.3014 | 2.6117 | 2.0243 | 2.0151 | 2.3876 | H5 | 1.0947 | 2.1445 | 2.0268 | 3.3014 | 1.7801 | 2.5087 | 2.5053 | 2.8025 | H6 | 1.1002 | 2.1425 | 2.0854 | 2.6117 | 1.7801 | 2.4877 | 3.0589 | 2.3373 | H7 | 2.1732 | 1.0952 | 3.3707 | 2.0243 | 2.5087 | 2.4877 | 1.7978 | 3.5225 | H8 | 2.1571 | 1.0941 | 2.6556 | 2.0151 | 2.5053 | 3.0589 | 1.7978 | 2.8245 | H9 | 1.9111 | 2.5083 | 0.9591 | 2.3876 | 2.8025 | 2.3373 | 3.5225 | 2.8245 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.074 | C1 | C2 | H7 | 111.776 | |
C1 | C2 | H8 | 110.550 | C1 | O3 | H9 | 105.719 | |
C2 | C1 | O3 | 111.175 | C2 | C1 | H5 | 109.519 | |
C2 | C1 | H6 | 109.045 | O3 | C1 | H5 | 107.131 | |
O3 | C1 | H6 | 111.514 |