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 | -429.604824 |
Energy at 298.15K | -429.609376 |
HF Energy | -428.420310 |
Nuclear repulsion energy | 347.040172 |
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 | 3317 | 3090 | 1.98 | |||
2 | A1 | 3302 | 3076 | 7.56 | |||
3 | A1 | 1711 | 1594 | 28.33 | |||
4 | A1 | 1600 | 1490 | 177.72 | |||
5 | A1 | 1339 | 1248 | 110.28 | |||
6 | A1 | 1325 | 1235 | 11.90 | |||
7 | A1 | 1200 | 1118 | 0.29 | |||
8 | A1 | 1072 | 999 | 7.71 | |||
9 | A1 | 792 | 737 | 35.94 | |||
10 | A1 | 588 | 548 | 4.51 | |||
11 | A1 | 289 | 269 | 0.36 | |||
12 | A2 | 915 | 853 | 0.00 | |||
13 | A2 | 836 | 778 | 0.00 | |||
14 | A2 | 553 | 515 | 0.00 | |||
15 | A2 | 407 | 379 | 0.00 | |||
16 | A2 | 183 | 171 | 0.00 | |||
17 | B1 | 915 | 852 | 5.02 | |||
18 | B1 | 771 | 718 | 100.37 | |||
19 | B1 | 450 | 419 | 2.48 | |||
20 | B1 | 293 | 273 | 0.00 | |||
21 | B2 | 3312 | 3085 | 2.49 | |||
22 | B2 | 3290 | 3065 | 1.19 | |||
23 | B2 | 1711 | 1594 | 10.23 | |||
24 | B2 | 1536 | 1431 | 11.61 | |||
25 | B2 | 1325 | 1234 | 4.52 | |||
26 | B2 | 1253 | 1167 | 39.70 | |||
27 | B2 | 1148 | 1069 | 24.48 | |||
28 | B2 | 871 | 812 | 15.59 | |||
29 | B2 | 557 | 519 | 4.14 | |||
30 | B2 | 446 | 415 | 0.26 |
A | B | C |
---|---|---|
0.10857 | 0.07404 | 0.04402 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.697 | -0.536 |
C2 | 0.000 | -0.697 | -0.536 |
C3 | 0.000 | -1.402 | 0.661 |
C4 | 0.000 | -0.698 | 1.868 |
C5 | 0.000 | 0.698 | 1.868 |
C6 | 0.000 | 1.402 | 0.661 |
F7 | 0.000 | 1.351 | -1.710 |
F8 | 0.000 | -1.351 | -1.710 |
H9 | 0.000 | -2.481 | 0.630 |
H10 | 0.000 | -1.242 | 2.801 |
H11 | 0.000 | 1.242 | 2.801 |
H12 | 0.000 | 2.481 | 0.630 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3939 | 2.4158 | 2.7794 | 2.4039 | 1.3886 | 1.3444 | 2.3609 | 3.3847 | 3.8585 | 3.3804 | 2.1310 | C2 | 1.3939 | 1.3886 | 2.4039 | 2.7794 | 2.4158 | 2.3609 | 1.3444 | 2.1310 | 3.3804 | 3.8585 | 3.3847 | C3 | 2.4158 | 1.3886 | 1.3976 | 2.4224 | 2.8037 | 3.6332 | 2.3714 | 1.0791 | 2.1459 | 3.4010 | 3.8826 | C4 | 2.7794 | 2.4039 | 1.3976 | 1.3963 | 2.4224 | 4.1236 | 3.6375 | 2.1701 | 1.0792 | 2.1521 | 3.4112 | C5 | 2.4039 | 2.7794 | 2.4224 | 1.3963 | 1.3976 | 3.6375 | 4.1236 | 3.4112 | 2.1521 | 1.0792 | 2.1701 | C6 | 1.3886 | 2.4158 | 2.8037 | 2.4224 | 1.3976 | 2.3714 | 3.6332 | 3.8826 | 3.4010 | 2.1459 | 1.0791 | F7 | 1.3444 | 2.3609 | 3.6332 | 4.1236 | 3.6375 | 2.3714 | 2.7022 | 4.4900 | 5.2028 | 4.5121 | 2.5989 | F8 | 2.3609 | 1.3444 | 2.3714 | 3.6375 | 4.1236 | 3.6332 | 2.7022 | 2.5989 | 4.5121 | 5.2028 | 4.4900 | H9 | 3.3847 | 2.1310 | 1.0791 | 2.1701 | 3.4112 | 3.8826 | 4.4900 | 2.5989 | 2.4990 | 4.3086 | 4.9611 | H10 | 3.8585 | 3.3804 | 2.1459 | 1.0792 | 2.1521 | 3.4010 | 5.2028 | 4.5121 | 2.4990 | 2.4830 | 4.3086 | H11 | 3.3804 | 3.8585 | 3.4010 | 2.1521 | 1.0792 | 2.1459 | 4.5121 | 5.2028 | 4.3086 | 2.4830 | 2.4990 | H12 | 2.1310 | 3.3847 | 3.8826 | 3.4112 | 2.1701 | 1.0791 | 2.5989 | 4.4900 | 4.9611 | 4.3086 | 2.4990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.507 | C1 | C2 | F8 | 119.116 | |
C1 | C6 | C5 | 119.259 | C1 | C6 | H12 | 118.898 | |
C2 | C1 | C6 | 120.507 | C2 | C1 | F7 | 119.116 | |
C2 | C3 | C4 | 119.259 | C2 | C3 | H9 | 118.898 | |
C3 | C2 | F8 | 120.377 | C3 | C4 | C5 | 120.234 | |
C3 | C4 | H10 | 119.535 | C4 | C3 | H9 | 121.843 | |
C4 | C5 | C6 | 120.234 | C4 | C5 | H11 | 120.232 | |
C5 | C4 | H10 | 120.232 | C5 | C6 | H12 | 121.843 | |
C6 | C1 | F7 | 120.377 | C6 | C5 | H11 | 119.535 |