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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -428.983777 |
Energy at 298.15K | -428.984604 |
HF Energy | -428.301546 |
Nuclear repulsion energy | 223.354272 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2103 | 2012 | 79.75 | |||
2 | A1 | 1220 | 1167 | 276.53 | |||
3 | A1 | 746 | 714 | 1.26 | |||
4 | A1 | 493 | 472 | 16.01 | |||
5 | E | 1171 | 1120 | 274.19 | |||
5 | E | 1171 | 1120 | 274.19 | |||
6 | E | 590 | 565 | 3.61 | |||
6 | E | 590 | 565 | 3.61 | |||
7 | E | 411 | 394 | 2.57 | |||
7 | E | 411 | 394 | 2.57 | |||
8 | E | 151 | 145 | 5.86 | |||
8 | E | 151 | 145 | 5.86 |
A | B | C |
---|---|---|
0.17345 | 0.09295 | 0.09295 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.306 |
C2 | 0.000 | 0.000 | 1.166 |
N3 | 0.000 | 0.000 | 2.367 |
F4 | 0.000 | 1.306 | -0.805 |
F5 | 1.131 | -0.653 | -0.805 |
F6 | -1.131 | -0.653 | -0.805 |
C1 | C2 | N3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4722 | 2.6727 | 1.3980 | 1.3980 | 1.3980 | C2 | 1.4722 | 1.2005 | 2.3646 | 2.3646 | 2.3646 | N3 | 2.6727 | 1.2005 | 3.4301 | 3.4301 | 3.4301 | F4 | 1.3980 | 2.3646 | 3.4301 | 2.2618 | 2.2618 | F5 | 1.3980 | 2.3646 | 3.4301 | 2.2618 | 2.2618 | F6 | 1.3980 | 2.3646 | 3.4301 | 2.2618 | 2.2618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | F4 | 110.920 | |
C2 | C1 | F5 | 110.920 | C2 | C1 | F6 | 110.920 | |
F4 | C1 | F5 | 107.985 | F4 | C1 | F6 | 107.985 | |
F5 | C1 | F6 | 107.985 |
Electronic state