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 | -253.532634 |
Energy at 298.15K | |
HF Energy | -252.922909 |
Nuclear repulsion energy | 131.187830 |
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 | 3764 | 3549 | 38.02 | 47.37 | 0.26 | 0.41 |
2 | A | 3200 | 3018 | 36.51 | 46.55 | 0.73 | 0.84 |
3 | A | 3180 | 2998 | 23.59 | 72.34 | 0.46 | 0.63 |
4 | A | 3128 | 2950 | 26.21 | 95.05 | 0.14 | 0.24 |
5 | A | 3085 | 2909 | 39.54 | 93.91 | 0.18 | 0.31 |
6 | A | 1572 | 1483 | 1.84 | 6.07 | 0.73 | 0.85 |
7 | A | 1563 | 1474 | 1.50 | 12.74 | 0.74 | 0.85 |
8 | A | 1479 | 1395 | 33.84 | 4.85 | 0.61 | 0.76 |
9 | A | 1450 | 1368 | 27.10 | 3.20 | 0.73 | 0.85 |
10 | A | 1422 | 1341 | 6.84 | 10.53 | 0.75 | 0.86 |
11 | A | 1296 | 1222 | 8.86 | 10.97 | 0.71 | 0.83 |
12 | A | 1257 | 1186 | 15.53 | 7.19 | 0.75 | 0.86 |
13 | A | 1170 | 1103 | 2.43 | 2.35 | 0.31 | 0.47 |
14 | A | 1134 | 1069 | 84.24 | 5.38 | 0.71 | 0.83 |
15 | A | 1086 | 1024 | 55.77 | 1.88 | 0.64 | 0.78 |
16 | A | 931 | 878 | 16.32 | 6.75 | 0.31 | 0.48 |
17 | A | 899 | 848 | 33.44 | 4.08 | 0.43 | 0.60 |
18 | A | 535 | 504 | 11.73 | 1.04 | 0.74 | 0.85 |
19 | A | 446 | 421 | 146.05 | 2.97 | 0.74 | 0.85 |
20 | A | 331 | 312 | 12.81 | 0.26 | 0.57 | 0.73 |
21 | A | 173 | 163 | 12.40 | 0.03 | 0.37 | 0.54 |
A | B | C |
---|---|---|
0.51138 | 0.18924 | 0.15520 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.686 | 0.590 | 0.281 |
C2 | -0.714 | 0.577 | -0.279 |
O3 | 1.421 | -0.532 | -0.189 |
F4 | -1.325 | -0.612 | 0.160 |
H5 | 1.222 | 1.482 | -0.054 |
H6 | 0.637 | 0.608 | 1.379 |
H7 | -1.315 | 1.421 | 0.074 |
H8 | -0.698 | 0.557 | -1.372 |
H9 | 0.881 | -1.309 | 0.037 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5084 | 1.4210 | 2.3460 | 1.0932 | 1.0991 | 2.1764 | 2.1555 | 1.9250 | C2 | 1.5084 | 2.4077 | 1.4073 | 2.1494 | 2.1389 | 1.0942 | 1.0928 | 2.4911 | O3 | 1.4210 | 2.4077 | 2.7686 | 2.0285 | 2.0909 | 3.3714 | 2.6592 | 0.9733 | F4 | 2.3460 | 1.4073 | 2.7686 | 3.3044 | 2.6118 | 2.0356 | 2.0267 | 2.3164 | H5 | 1.0932 | 2.1494 | 2.0285 | 3.3044 | 1.7772 | 2.5406 | 2.5055 | 2.8140 | H6 | 1.0991 | 2.1389 | 2.0909 | 2.6118 | 1.7772 | 2.4843 | 3.0573 | 2.3526 | H7 | 2.1764 | 1.0942 | 3.3714 | 2.0356 | 2.5406 | 2.4843 | 1.7936 | 3.5042 | H8 | 2.1555 | 1.0928 | 2.6592 | 2.0267 | 2.5055 | 3.0573 | 1.7936 | 2.8217 | H9 | 1.9250 | 2.4911 | 0.9733 | 2.3164 | 2.8140 | 2.3526 | 3.5042 | 2.8217 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.094 | C1 | C2 | H7 | 112.517 | |
C1 | C2 | H8 | 110.914 | C1 | O3 | H9 | 105.495 | |
C2 | C1 | O3 | 110.516 | C2 | C1 | H5 | 110.400 | |
C2 | C1 | H6 | 109.228 | O3 | C1 | H5 | 106.840 | |
O3 | C1 | H6 | 111.492 |