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 | 1A |
hartrees | |
---|---|
Energy at 0K | -54.065152 |
Energy at 298.15K | |
HF Energy | -53.441998 |
Nuclear repulsion energy | 75.899330 |
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 | 3777 | 3599 | 34.31 | 50.25 | 0.24 | 0.39 |
2 | A | 3192 | 3041 | 35.63 | 47.31 | 0.73 | 0.85 |
3 | A | 3162 | 3013 | 28.77 | 74.73 | 0.49 | 0.66 |
4 | A | 3107 | 2961 | 31.39 | 123.75 | 0.11 | 0.19 |
5 | A | 3071 | 2926 | 43.52 | 112.10 | 0.14 | 0.24 |
6 | A | 1539 | 1467 | 2.86 | 3.33 | 0.73 | 0.85 |
7 | A | 1531 | 1459 | 3.85 | 10.32 | 0.75 | 0.86 |
8 | A | 1461 | 1392 | 35.71 | 4.15 | 0.44 | 0.61 |
9 | A | 1426 | 1359 | 26.81 | 3.12 | 0.74 | 0.85 |
10 | A | 1397 | 1331 | 3.43 | 8.66 | 0.74 | 0.85 |
11 | A | 1275 | 1214 | 8.03 | 9.79 | 0.70 | 0.82 |
12 | A | 1232 | 1174 | 15.80 | 5.43 | 0.74 | 0.85 |
13 | A | 1141 | 1088 | 0.95 | 2.69 | 0.29 | 0.45 |
14 | A | 1115 | 1063 | 91.62 | 5.26 | 0.68 | 0.81 |
15 | A | 1058 | 1008 | 66.91 | 3.00 | 0.68 | 0.81 |
16 | A | 903 | 861 | 15.80 | 6.44 | 0.31 | 0.47 |
17 | A | 871 | 830 | 42.02 | 5.22 | 0.33 | 0.50 |
18 | A | 516 | 492 | 14.82 | 0.92 | 0.74 | 0.85 |
19 | A | 423 | 403 | 139.35 | 2.01 | 0.72 | 0.84 |
20 | A | 322 | 307 | 19.65 | 0.34 | 0.50 | 0.66 |
21 | A | 158 | 151 | 12.16 | 0.04 | 0.45 | 0.62 |
A | B | C |
---|---|---|
0.51587 | 0.17965 | 0.14972 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.685 | 0.584 | 0.293 |
C2 | -0.719 | 0.570 | -0.291 |
O3 | 1.466 | -0.517 | -0.192 |
F4 | -1.369 | -0.608 | 0.160 |
H5 | 1.204 | 1.493 | -0.025 |
H6 | 0.623 | 0.573 | 1.391 |
H7 | -1.314 | 1.424 | 0.050 |
H8 | -0.691 | 0.522 | -1.383 |
H9 | 0.974 | -1.323 | 0.049 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5201 | 1.4352 | 2.3782 | 1.0945 | 1.0991 | 2.1812 | 2.1692 | 1.9444 | C2 | 1.5201 | 2.4423 | 1.4189 | 2.1496 | 2.1510 | 1.0952 | 1.0935 | 2.5620 | O3 | 1.4352 | 2.4423 | 2.8582 | 2.0348 | 2.0992 | 3.3991 | 2.6738 | 0.9741 | F4 | 2.3782 | 1.4189 | 2.8582 | 3.3272 | 2.6225 | 2.0356 | 2.0290 | 2.4524 | H5 | 1.0945 | 2.1496 | 2.0348 | 3.3272 | 1.7854 | 2.5197 | 2.5256 | 2.8268 | H6 | 1.0991 | 2.1510 | 2.0992 | 2.6225 | 1.7854 | 2.5041 | 3.0693 | 2.3497 | H7 | 2.1812 | 1.0952 | 3.3991 | 2.0356 | 2.5197 | 2.5041 | 1.8041 | 3.5749 | H8 | 2.1692 | 1.0935 | 2.6738 | 2.0290 | 2.5256 | 3.0693 | 1.8041 | 2.8679 | H9 | 1.9444 | 2.5620 | 0.9741 | 2.4524 | 2.8268 | 2.3497 | 3.5749 | 2.8679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.985 | C1 | C2 | H7 | 112.002 | |
C1 | C2 | H8 | 111.138 | C1 | O3 | H9 | 106.031 | |
C2 | C1 | O3 | 111.434 | C2 | C1 | H5 | 109.522 | |
C2 | C1 | H6 | 109.368 | O3 | C1 | H5 | 106.320 | |
O3 | C1 | H6 | 111.163 |