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 | -528.928144 |
Energy at 298.15K | -528.931907 |
HF Energy | -527.364444 |
Nuclear repulsion energy | 432.405710 |
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 | 3253 | 3081 | 0.38 | |||
2 | A1 | 3233 | 3062 | 2.91 | |||
3 | A1 | 1678 | 1589 | 0.04 | |||
4 | A1 | 1571 | 1488 | 212.44 | |||
5 | A1 | 1345 | 1273 | 62.86 | |||
6 | A1 | 1266 | 1199 | 21.95 | |||
7 | A1 | 1087 | 1029 | 12.85 | |||
8 | A1 | 838 | 794 | 12.97 | |||
9 | A1 | 702 | 665 | 22.65 | |||
10 | A1 | 484 | 458 | 0.11 | |||
11 | A1 | 306 | 289 | 1.70 | |||
12 | A2 | 847 | 802 | 0.00 | |||
13 | A2 | 580 | 549 | 0.00 | |||
14 | A2 | 252 | 238 | 0.00 | |||
15 | B1 | 862 | 817 | 0.41 | |||
16 | B1 | 759 | 719 | 90.27 | |||
17 | B1 | 591 | 560 | 0.37 | |||
18 | B1 | 456 | 432 | 0.19 | |||
19 | B1 | 310 | 293 | 0.10 | |||
20 | B1 | 150 | 142 | 0.14 | |||
21 | B2 | 3247 | 3075 | 0.48 | |||
22 | B2 | 1675 | 1587 | 73.76 | |||
23 | B2 | 1526 | 1446 | 86.14 | |||
24 | B2 | 1462 | 1384 | 0.65 | |||
25 | B2 | 1282 | 1214 | 37.00 | |||
26 | B2 | 1191 | 1128 | 2.65 | |||
27 | B2 | 1045 | 990 | 128.39 | |||
28 | B2 | 579 | 548 | 2.55 | |||
29 | B2 | 504 | 477 | 1.20 | |||
30 | B2 | 280 | 265 | 0.08 |
A | B | C |
---|---|---|
0.07712 | 0.05845 | 0.03325 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.725 |
C2 | 0.000 | 1.203 | 0.017 |
C3 | 0.000 | -1.203 | 0.017 |
C4 | 0.000 | 1.214 | -1.374 |
C5 | 0.000 | -1.214 | -1.374 |
C6 | 0.000 | 0.000 | -2.066 |
F7 | 0.000 | 0.000 | 2.057 |
F8 | 0.000 | 2.346 | 0.708 |
F9 | 0.000 | -2.346 | 0.708 |
H10 | 0.000 | 2.169 | -1.890 |
H11 | 0.000 | -2.169 | -1.890 |
H12 | 0.000 | 0.000 | -3.151 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | F9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3956 | 1.3956 | 2.4253 | 2.4253 | 2.7912 | 1.3319 | 2.3461 | 2.3461 | 3.3977 | 3.3977 | 3.8767 | C2 | 1.3956 | 2.4054 | 1.3915 | 2.7890 | 2.4055 | 2.3680 | 1.3358 | 3.6153 | 2.1382 | 3.8738 | 3.3893 | C3 | 1.3956 | 2.4054 | 2.7890 | 1.3915 | 2.4055 | 2.3680 | 3.6153 | 1.3358 | 3.8738 | 2.1382 | 3.3893 | C4 | 2.4253 | 1.3915 | 2.7890 | 2.4288 | 1.3976 | 3.6399 | 2.3699 | 4.1246 | 1.0851 | 3.4225 | 2.1526 | C5 | 2.4253 | 2.7890 | 1.3915 | 2.4288 | 1.3976 | 3.6399 | 4.1246 | 2.3699 | 3.4225 | 1.0851 | 2.1526 | C6 | 2.7912 | 2.4055 | 2.4055 | 1.3976 | 1.3976 | 4.1231 | 3.6331 | 3.6331 | 2.1761 | 2.1761 | 1.0855 | F7 | 1.3319 | 2.3680 | 2.3680 | 3.6399 | 3.6399 | 4.1231 | 2.7062 | 2.7062 | 4.5039 | 4.5039 | 5.2086 | F8 | 2.3461 | 1.3358 | 3.6153 | 2.3699 | 4.1246 | 3.6331 | 2.7062 | 4.6920 | 2.6043 | 5.2092 | 4.5166 | F9 | 2.3461 | 3.6153 | 1.3358 | 4.1246 | 2.3699 | 3.6331 | 2.7062 | 4.6920 | 5.2092 | 2.6043 | 4.5166 | H10 | 3.3977 | 2.1382 | 3.8738 | 1.0851 | 3.4225 | 2.1761 | 4.5039 | 2.6043 | 5.2092 | 4.3379 | 2.5090 | H11 | 3.3977 | 3.8738 | 2.1382 | 3.4225 | 1.0851 | 2.1761 | 4.5039 | 5.2092 | 2.6043 | 4.3379 | 2.5090 | H12 | 3.8767 | 3.3893 | 3.3893 | 2.1526 | 2.1526 | 1.0855 | 5.2086 | 4.5166 | 4.5166 | 2.5090 | 2.5090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 120.963 | C1 | C2 | F8 | 118.378 | |
C1 | C3 | C5 | 120.963 | C1 | C3 | F9 | 118.378 | |
C2 | C1 | C3 | 119.039 | C2 | C1 | F7 | 120.480 | |
C2 | C4 | C6 | 119.187 | C2 | C4 | H10 | 118.878 | |
C3 | C1 | F7 | 120.480 | C3 | C5 | C6 | 119.187 | |
C3 | C5 | H11 | 118.878 | C4 | C2 | F8 | 120.659 | |
C4 | C6 | C5 | 120.662 | C4 | C6 | H12 | 119.669 | |
C5 | C3 | F9 | 120.659 | C5 | C6 | H12 | 119.669 | |
C6 | C4 | H10 | 121.936 | C6 | C5 | H11 | 121.936 |