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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -528.498911 |
Energy at 298.15K | -528.502489 |
HF Energy | -527.237570 |
Nuclear repulsion energy | 431.334332 |
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 | 3271 | 3085 | 0.09 | |||
2 | A1 | 3251 | 3065 | 3.04 | |||
3 | A1 | 1695 | 1598 | 0.00 | |||
4 | A1 | 1585 | 1494 | 189.53 | |||
5 | A1 | 1356 | 1278 | 53.37 | |||
6 | A1 | 1278 | 1206 | 19.86 | |||
7 | A1 | 1099 | 1036 | 11.03 | |||
8 | A1 | 845 | 797 | 11.79 | |||
9 | A1 | 705 | 665 | 21.36 | |||
10 | A1 | 484 | 457 | 0.08 | |||
11 | A1 | 299 | 282 | 1.74 | |||
12 | A2 | 836 | 788 | 0.00 | |||
13 | A2 | 550 | 519 | 0.00 | |||
14 | A2 | 252 | 238 | 0.00 | |||
15 | B1 | 877 | 827 | 0.03 | |||
16 | B1 | 754 | 711 | 76.34 | |||
17 | B1 | 524 | 494 | 0.10 | |||
18 | B1 | 395 | 372 | 1.54 | |||
19 | B1 | 298 | 281 | 0.00 | |||
20 | B1 | 149 | 141 | 0.12 | |||
21 | B2 | 3267 | 3081 | 0.16 | |||
22 | B2 | 1692 | 1596 | 66.13 | |||
23 | B2 | 1542 | 1454 | 79.36 | |||
24 | B2 | 1468 | 1385 | 0.24 | |||
25 | B2 | 1294 | 1220 | 34.98 | |||
26 | B2 | 1205 | 1136 | 1.66 | |||
27 | B2 | 1051 | 991 | 114.50 | |||
28 | B2 | 579 | 546 | 2.81 | |||
29 | B2 | 504 | 475 | 0.94 | |||
30 | B2 | 267 | 252 | 0.09 |
A | B | C |
---|---|---|
0.07672 | 0.05820 | 0.03310 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.722 |
C2 | 0.000 | 1.203 | 0.014 |
C3 | 0.000 | -1.203 | 0.014 |
C4 | 0.000 | 1.215 | -1.378 |
C5 | 0.000 | -1.215 | -1.378 |
C6 | 0.000 | 0.000 | -2.068 |
F7 | 0.000 | 0.000 | 2.064 |
F8 | 0.000 | 2.352 | 0.712 |
F9 | 0.000 | -2.352 | 0.712 |
H10 | 0.000 | 2.170 | -1.895 |
H11 | 0.000 | -2.170 | -1.895 |
H12 | 0.000 | 0.000 | -3.155 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | F9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3958 | 1.3958 | 2.4265 | 2.4265 | 2.7909 | 1.3413 | 2.3523 | 2.3523 | 3.3998 | 3.3998 | 3.8774 | C2 | 1.3958 | 2.4054 | 1.3920 | 2.7898 | 2.4048 | 2.3765 | 1.3448 | 3.6228 | 2.1399 | 3.8753 | 3.3895 | C3 | 1.3958 | 2.4054 | 2.7898 | 1.3920 | 2.4048 | 2.3765 | 3.6228 | 1.3448 | 3.8753 | 2.1399 | 3.3895 | C4 | 2.4265 | 1.3920 | 2.7898 | 2.4301 | 1.3976 | 3.6499 | 2.3791 | 4.1344 | 1.0858 | 3.4242 | 2.1527 | C5 | 2.4265 | 2.7898 | 1.3920 | 2.4301 | 1.3976 | 3.6499 | 4.1344 | 2.3791 | 3.4242 | 1.0858 | 2.1527 | C6 | 2.7909 | 2.4048 | 2.4048 | 1.3976 | 1.3976 | 4.1323 | 3.6418 | 3.6418 | 2.1769 | 2.1769 | 1.0864 | F7 | 1.3413 | 2.3765 | 2.3765 | 3.6499 | 3.6499 | 4.1323 | 2.7132 | 2.7132 | 4.5143 | 4.5143 | 5.2187 | F8 | 2.3523 | 1.3448 | 3.6228 | 2.3791 | 4.1344 | 3.6418 | 2.7132 | 4.7046 | 2.6130 | 5.2197 | 4.5260 | F9 | 2.3523 | 3.6228 | 1.3448 | 4.1344 | 2.3791 | 3.6418 | 2.7132 | 4.7046 | 5.2197 | 2.6130 | 4.5260 | H10 | 3.3998 | 2.1399 | 3.8753 | 1.0858 | 3.4242 | 2.1769 | 4.5143 | 2.6130 | 5.2197 | 4.3399 | 2.5093 | H11 | 3.3998 | 3.8753 | 2.1399 | 3.4242 | 1.0858 | 2.1769 | 4.5143 | 5.2197 | 2.6130 | 4.3399 | 2.5093 | H12 | 3.8774 | 3.3895 | 3.3895 | 2.1527 | 2.1527 | 1.0864 | 5.2187 | 4.5260 | 4.5260 | 2.5093 | 2.5093 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.011 | C1 | C2 | F8 | 118.245 | |
C1 | C3 | C5 | 121.011 | C1 | C3 | F9 | 118.245 | |
C2 | C1 | C3 | 118.999 | C2 | C1 | F7 | 120.501 | |
C2 | C4 | C6 | 119.100 | C2 | C4 | H10 | 118.938 | |
C3 | C1 | F7 | 120.501 | C3 | C5 | C6 | 119.100 | |
C3 | C5 | H11 | 118.938 | C4 | C2 | F8 | 120.745 | |
C4 | C6 | C5 | 120.780 | C4 | C6 | H12 | 119.610 | |
C5 | C3 | F9 | 120.745 | C5 | C6 | H12 | 119.610 | |
C6 | C4 | H10 | 121.962 | C6 | C5 | H11 | 121.962 |