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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -213.070680 |
Energy at 298.15K | |
HF Energy | -212.726208 |
Nuclear repulsion energy | 77.041622 |
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 | 3498 | 3390 | 2.60 | |||
2 | A | 3126 | 3029 | 45.21 | |||
3 | A | 3024 | 2930 | 71.97 | |||
4 | A | 1609 | 1559 | 4.02 | |||
5 | A | 1497 | 1451 | 42.06 | |||
6 | A | 1431 | 1387 | 17.05 | |||
7 | A | 1290 | 1250 | 8.42 | |||
8 | A | 1094 | 1061 | 86.66 | |||
9 | A | 1086 | 1053 | 77.32 | |||
10 | A | 1014 | 983 | 105.29 | |||
11 | A | 528 | 512 | 79.80 | |||
12 | A | 381 | 369 | 119.08 |
A | B | C |
---|---|---|
1.47110 | 0.32234 | 0.28446 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.025 | 0.522 | 0.051 |
F2 | 1.167 | -0.317 | -0.031 |
O3 | -1.187 | -0.213 | -0.114 |
H4 | 0.076 | 1.042 | 1.018 |
H5 | 0.045 | 1.240 | -0.771 |
H6 | -1.275 | -0.862 | 0.632 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4201 | 1.4269 | 1.0992 | 1.0920 | 1.9861 | F2 | 1.4201 | 2.3584 | 2.0341 | 2.0577 | 2.5891 | O3 | 1.4269 | 2.3584 | 2.1100 | 2.0153 | 0.9931 | H4 | 1.0992 | 2.0341 | 2.1100 | 1.8009 | 2.3669 | H5 | 1.0920 | 2.0577 | 2.0153 | 1.8009 | 2.8519 | H6 | 1.9861 | 2.5891 | 0.9931 | 2.3669 | 2.8519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.993 | F2 | C1 | O3 | 111.863 | |
F2 | C1 | H4 | 106.991 | F2 | C1 | H5 | 109.294 | |
O3 | C1 | H4 | 112.651 | O3 | C1 | H5 | 105.503 | |
H4 | C1 | H5 | 110.548 |