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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -529.824648 |
Energy at 298.15K | -529.828666 |
HF Energy | -529.245469 |
Nuclear repulsion energy | 434.001829 |
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 | 3242 | 3099 | 0.20 | |||
2 | A1 | 3218 | 3076 | 3.15 | |||
3 | A1 | 1666 | 1592 | 0.03 | |||
4 | A1 | 1560 | 1491 | 205.10 | |||
5 | A1 | 1338 | 1279 | 77.80 | |||
6 | A1 | 1264 | 1208 | 25.89 | |||
7 | A1 | 1087 | 1039 | 10.36 | |||
8 | A1 | 845 | 807 | 11.50 | |||
9 | A1 | 704 | 673 | 21.96 | |||
10 | A1 | 487 | 466 | 0.10 | |||
11 | A1 | 306 | 292 | 1.34 | |||
12 | A2 | 902 | 862 | 0.00 | |||
13 | A2 | 590 | 564 | 0.00 | |||
14 | A2 | 258 | 246 | 0.00 | |||
15 | B1 | 976 | 933 | 0.90 | |||
16 | B1 | 791 | 756 | 62.53 | |||
17 | B1 | 709 | 678 | 8.88 | |||
18 | B1 | 559 | 535 | 0.08 | |||
19 | B1 | 309 | 295 | 0.02 | |||
20 | B1 | 155 | 148 | 0.19 | |||
21 | B2 | 3236 | 3093 | 0.64 | |||
22 | B2 | 1662 | 1589 | 76.69 | |||
23 | B2 | 1523 | 1456 | 83.66 | |||
24 | B2 | 1366 | 1306 | 0.19 | |||
25 | B2 | 1280 | 1223 | 43.01 | |||
26 | B2 | 1186 | 1134 | 2.10 | |||
27 | B2 | 1043 | 997 | 128.69 | |||
28 | B2 | 583 | 558 | 3.05 | |||
29 | B2 | 509 | 486 | 1.69 | |||
30 | B2 | 278 | 265 | 0.05 |
A | B | C |
---|---|---|
0.07775 | 0.05883 | 0.03349 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.721 |
C2 | 0.000 | 1.196 | 0.016 |
C3 | 0.000 | -1.196 | 0.016 |
C4 | 0.000 | 1.208 | -1.368 |
C5 | 0.000 | -1.208 | -1.368 |
C6 | 0.000 | 0.000 | -2.054 |
F7 | 0.000 | 0.000 | 2.051 |
F8 | 0.000 | 2.339 | 0.704 |
F9 | 0.000 | -2.339 | 0.704 |
H10 | 0.000 | 2.155 | -1.882 |
H11 | 0.000 | -2.155 | -1.882 |
H12 | 0.000 | 0.000 | -3.132 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | F9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3885 | 1.3885 | 2.4129 | 2.4129 | 2.7753 | 1.3305 | 2.3389 | 2.3389 | 3.3789 | 3.3789 | 3.8532 | C2 | 1.3885 | 2.3921 | 1.3836 | 2.7737 | 2.3907 | 2.3610 | 1.3339 | 3.6012 | 2.1258 | 3.8509 | 3.3675 | C3 | 1.3885 | 2.3921 | 2.7737 | 1.3836 | 2.3907 | 2.3610 | 3.6012 | 1.3339 | 3.8509 | 2.1258 | 3.3675 | C4 | 2.4129 | 1.3836 | 2.7737 | 2.4158 | 1.3893 | 3.6263 | 2.3602 | 4.1074 | 1.0775 | 3.4020 | 2.1383 | C5 | 2.4129 | 2.7737 | 1.3836 | 2.4158 | 1.3893 | 3.6263 | 4.1074 | 2.3602 | 3.4020 | 1.0775 | 2.1383 | C6 | 2.7753 | 2.3907 | 2.3907 | 1.3893 | 1.3893 | 4.1057 | 3.6162 | 3.6162 | 2.1621 | 2.1621 | 1.0780 | F7 | 1.3305 | 2.3610 | 2.3610 | 3.6263 | 3.6263 | 4.1057 | 2.6994 | 2.6994 | 4.4846 | 4.4846 | 5.1837 | F8 | 2.3389 | 1.3339 | 3.6012 | 2.3602 | 4.1074 | 3.6162 | 2.6994 | 4.6778 | 2.5916 | 5.1845 | 4.4928 | F9 | 2.3389 | 3.6012 | 1.3339 | 4.1074 | 2.3602 | 3.6162 | 2.6994 | 4.6778 | 5.1845 | 2.5916 | 4.4928 | H10 | 3.3789 | 2.1258 | 3.8509 | 1.0775 | 3.4020 | 2.1621 | 4.4846 | 2.5916 | 5.1845 | 4.3103 | 2.4918 | H11 | 3.3789 | 3.8509 | 2.1258 | 3.4020 | 1.0775 | 2.1621 | 4.4846 | 5.1845 | 2.5916 | 4.3103 | 2.4918 | H12 | 3.8532 | 3.3675 | 3.3675 | 2.1383 | 2.1383 | 1.0780 | 5.1837 | 4.4928 | 4.4928 | 2.4918 | 2.4918 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.016 | C1 | C2 | F8 | 118.428 | |
C1 | C3 | C5 | 121.016 | C1 | C3 | F9 | 118.428 | |
C2 | C1 | C3 | 118.950 | C2 | C1 | F7 | 120.525 | |
C2 | C4 | C6 | 119.119 | C2 | C4 | H10 | 118.955 | |
C3 | C1 | F7 | 120.525 | C3 | C5 | C6 | 119.119 | |
C3 | C5 | H11 | 118.955 | C4 | C2 | F8 | 120.556 | |
C4 | C6 | C5 | 120.780 | C4 | C6 | H12 | 119.610 | |
C5 | C3 | F9 | 120.556 | C5 | C6 | H12 | 119.610 | |
C6 | C4 | H10 | 121.926 | C6 | C5 | H11 | 121.926 |