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 | -678.956992 |
Energy at 298.15K | -678.960822 |
HF Energy | -678.111588 |
Nuclear repulsion energy | 269.955991 |
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' | 3250 | 3056 | 14.58 | |||
2 | A' | 1390 | 1307 | 82.02 | |||
3 | A' | 1173 | 1103 | 204.45 | |||
4 | A' | 899 | 845 | 182.06 | |||
5 | A' | 814 | 765 | 80.81 | |||
6 | A' | 512 | 481 | 59.57 | |||
7 | A' | 460 | 433 | 70.71 | |||
8 | A' | 351 | 330 | 64.42 | |||
9 | A' | 252 | 237 | 1.42 | |||
10 | A" | 3367 | 3166 | 9.65 | |||
11 | A" | 1001 | 942 | 215.99 | |||
12 | A" | 815 | 767 | 0.55 | |||
13 | A" | 452 | 425 | 0.01 | |||
14 | A" | 357 | 335 | 22.96 | |||
15 | A" | 200 | 189 | 1.03 |
A | B | C |
---|---|---|
0.15330 | 0.13938 | 0.12479 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.024 | 0.131 | 0.000 |
C2 | -0.500 | 1.683 | 0.000 |
F3 | 1.481 | -0.431 | 0.000 |
F4 | -0.500 | -0.701 | 1.259 |
F5 | -0.500 | -0.701 | -1.259 |
H6 | -0.492 | 2.221 | -0.947 |
H7 | -0.492 | 2.221 | 0.947 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6225 | 1.6062 | 1.5830 | 1.5830 | 2.3418 | 2.3418 | C2 | 1.6225 | 2.8966 | 2.6961 | 2.6961 | 1.0892 | 1.0892 | F3 | 1.6062 | 2.8966 | 2.3624 | 2.3624 | 3.4390 | 3.4390 | F4 | 1.5830 | 2.6961 | 2.3624 | 2.5185 | 3.6618 | 2.9396 | F5 | 1.5830 | 2.6961 | 2.3624 | 2.5185 | 2.9396 | 3.6618 | H6 | 2.3418 | 1.0892 | 3.4390 | 3.6618 | 2.9396 | 1.8930 | H7 | 2.3418 | 1.0892 | 3.4390 | 2.9396 | 3.6618 | 1.8930 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 118.105 | P1 | C2 | H7 | 118.105 | |
C2 | P1 | F3 | 127.570 | C2 | P1 | F4 | 114.504 | |
C2 | P1 | F5 | 114.504 | F3 | P1 | F4 | 95.585 | |
F3 | P1 | F5 | 95.585 | F4 | P1 | F5 | 105.398 | |
H6 | C2 | H7 | 120.684 |