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 | -330.859132 |
Energy at 298.15K | -330.864717 |
HF Energy | -329.669478 |
Nuclear repulsion energy | 269.702366 |
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 | 3249 | 3084 | 0.60 | |||
2 | A1 | 3238 | 3075 | 9.30 | |||
3 | A1 | 3215 | 3053 | 0.16 | |||
4 | A1 | 1650 | 1567 | 50.22 | |||
5 | A1 | 1529 | 1451 | 82.06 | |||
6 | A1 | 1272 | 1207 | 87.18 | |||
7 | A1 | 1176 | 1117 | 7.46 | |||
8 | A1 | 1041 | 988 | 4.00 | |||
9 | A1 | 1021 | 969 | 0.00 | |||
10 | A1 | 825 | 783 | 21.44 | |||
11 | A1 | 519 | 493 | 3.70 | |||
12 | A2 | 961 | 913 | 0.00 | |||
13 | A2 | 836 | 794 | 0.00 | |||
14 | A2 | 420 | 399 | 0.00 | |||
15 | B1 | 968 | 919 | 0.00 | |||
16 | B1 | 903 | 857 | 6.78 | |||
17 | B1 | 766 | 728 | 79.29 | |||
18 | B1 | 680 | 646 | 10.27 | |||
19 | B1 | 510 | 484 | 9.20 | |||
20 | B1 | 238 | 226 | 0.06 | |||
21 | B2 | 3246 | 3082 | 2.15 | |||
22 | B2 | 3225 | 3062 | 5.90 | |||
23 | B2 | 1652 | 1569 | 6.13 | |||
24 | B2 | 1484 | 1409 | 1.19 | |||
25 | B2 | 1464 | 1390 | 0.62 | |||
26 | B2 | 1323 | 1256 | 0.40 | |||
27 | B2 | 1176 | 1117 | 0.13 | |||
28 | B2 | 1090 | 1035 | 7.29 | |||
29 | B2 | 616 | 585 | 0.12 | |||
30 | B2 | 405 | 384 | 2.02 |
A | B | C |
---|---|---|
0.19005 | 0.08582 | 0.05912 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | 2.275 |
C2 | 0.000 | 0.000 | 0.933 |
C3 | 0.000 | 1.214 | 0.260 |
C4 | 0.000 | -1.214 | 0.260 |
C5 | 0.000 | 1.206 | -1.133 |
C6 | 0.000 | -1.206 | -1.133 |
C7 | 0.000 | 0.000 | -1.833 |
H8 | 0.000 | 2.135 | 0.825 |
H9 | 0.000 | -2.135 | 0.825 |
H10 | 0.000 | 2.145 | -1.670 |
H11 | 0.000 | -2.145 | -1.670 |
H12 | 0.000 | 0.000 | -2.913 |
F1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
F1 | 1.3426 | 2.3524 | 2.3524 | 3.6158 | 3.6158 | 4.1080 | 2.5811 | 2.5811 | 4.4910 | 4.4910 | 5.1887 | C2 | 1.3426 | 1.3876 | 1.3876 | 2.3924 | 2.3924 | 2.7654 | 2.1377 | 2.1377 | 3.3729 | 3.3729 | 3.8461 | C3 | 2.3524 | 1.3876 | 2.4277 | 1.3938 | 2.7926 | 2.4195 | 1.0803 | 3.3961 | 2.1435 | 3.8739 | 3.3979 | C4 | 2.3524 | 1.3876 | 2.4277 | 2.7926 | 1.3938 | 2.4195 | 3.3961 | 1.0803 | 3.8739 | 2.1435 | 3.3979 | C5 | 3.6158 | 2.3924 | 1.3938 | 2.7926 | 2.4121 | 1.3941 | 2.1674 | 3.8726 | 1.0814 | 3.3934 | 2.1500 | C6 | 3.6158 | 2.3924 | 2.7926 | 1.3938 | 2.4121 | 1.3941 | 3.8726 | 2.1674 | 3.3934 | 1.0814 | 2.1500 | C7 | 4.1080 | 2.7654 | 2.4195 | 2.4195 | 1.3941 | 1.3941 | 3.4088 | 3.4088 | 2.1507 | 2.1507 | 1.0807 | H8 | 2.5811 | 2.1377 | 1.0803 | 3.3961 | 2.1674 | 3.8726 | 3.4088 | 4.2700 | 2.4953 | 4.9539 | 4.3048 | H9 | 2.5811 | 2.1377 | 3.3961 | 1.0803 | 3.8726 | 2.1674 | 3.4088 | 4.2700 | 4.9539 | 2.4953 | 4.3048 | H10 | 4.4910 | 3.3729 | 2.1435 | 3.8739 | 1.0814 | 3.3934 | 2.1507 | 2.4953 | 4.9539 | 4.2892 | 2.4787 | H11 | 4.4910 | 3.3729 | 3.8739 | 2.1435 | 3.3934 | 1.0814 | 2.1507 | 4.9539 | 2.4953 | 4.2892 | 2.4787 | H12 | 5.1887 | 3.8461 | 3.3979 | 3.3979 | 2.1500 | 2.1500 | 1.0807 | 4.3048 | 4.3048 | 2.4787 | 2.4787 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | C3 | 118.984 | F1 | C2 | C4 | 118.984 | |
C2 | C3 | C5 | 118.663 | C2 | C3 | H8 | 119.519 | |
C2 | C4 | C6 | 118.663 | C2 | C4 | H9 | 119.519 | |
C3 | C2 | C4 | 122.032 | C3 | C5 | C7 | 120.426 | |
C3 | C5 | H10 | 119.457 | C4 | C6 | C7 | 120.426 | |
C4 | C6 | H11 | 119.457 | C5 | C3 | H8 | 121.819 | |
C5 | C7 | C6 | 119.791 | C5 | C7 | H12 | 120.104 | |
C6 | C4 | H9 | 121.819 | C6 | C7 | H12 | 120.104 | |
C7 | C5 | H10 | 120.117 | C7 | C6 | H11 | 120.117 |