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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -275.883192 |
Energy at 298.15K | |
HF Energy | -275.441435 |
Nuclear repulsion energy | 129.787525 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3141 | 3044 | 18.85 | |||
2 | A' | 3091 | 2995 | 46.52 | |||
3 | A' | 3065 | 2971 | 2.49 | |||
4 | A' | 1566 | 1517 | 3.72 | |||
5 | A' | 1491 | 1445 | 26.60 | |||
6 | A' | 1465 | 1420 | 35.33 | |||
7 | A' | 1196 | 1159 | 30.71 | |||
8 | A' | 1136 | 1101 | 74.95 | |||
9 | A' | 877 | 850 | 6.67 | |||
10 | A' | 544 | 528 | 8.47 | |||
11 | A' | 441 | 428 | 16.46 | |||
12 | A" | 3143 | 3046 | 9.49 | |||
13 | A" | 1571 | 1523 | 0.70 | |||
14 | A" | 1467 | 1422 | 44.18 | |||
15 | A" | 1227 | 1189 | 73.27 | |||
16 | A" | 1017 | 985 | 32.50 | |||
17 | A" | 353 | 343 | 0.03 | |||
18 | A" | 256 | 248 | 0.15 |
A | B | C |
---|---|---|
0.29669 | 0.29479 | 0.16579 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.333 | 0.176 | 0.000 |
C2 | -0.924 | 1.030 | 0.000 |
H3 | 1.253 | 0.767 | 0.000 |
F4 | 0.333 | -0.649 | 1.136 |
F5 | 0.333 | -0.649 | -1.136 |
H6 | -1.798 | 0.368 | 0.000 |
H7 | -0.946 | 1.660 | 0.896 |
H8 | -0.946 | 1.660 | -0.896 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5196 | 1.0943 | 1.4039 | 1.4039 | 2.1393 | 2.1542 | 2.1542 | C2 | 1.5196 | 2.1931 | 2.3853 | 2.3853 | 1.0963 | 1.0954 | 1.0954 | H3 | 1.0943 | 2.1931 | 2.0358 | 2.0358 | 3.0773 | 2.5371 | 2.5371 | F4 | 1.4039 | 2.3853 | 2.0358 | 2.2721 | 2.6202 | 2.6503 | 3.3310 | F5 | 1.4039 | 2.3853 | 2.0358 | 2.2721 | 2.6202 | 3.3310 | 2.6503 | H6 | 2.1393 | 1.0963 | 3.0773 | 2.6202 | 2.6202 | 1.7880 | 1.7880 | H7 | 2.1542 | 1.0954 | 2.5371 | 2.6503 | 3.3310 | 1.7880 | 1.7921 | H8 | 2.1542 | 1.0954 | 2.5371 | 3.3310 | 2.6503 | 1.7880 | 1.7921 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.650 | C1 | C2 | H7 | 109.869 | |
C1 | C2 | H8 | 109.869 | C2 | C1 | H3 | 113.067 | |
C2 | C1 | F4 | 109.289 | C2 | C1 | F5 | 109.289 | |
H3 | C1 | F4 | 108.520 | H3 | C1 | F5 | 108.520 | |
F4 | C1 | F5 | 108.032 | H6 | C2 | H7 | 109.329 | |
H6 | C2 | H8 | 109.329 | H7 | C2 | H8 | 109.772 |
Electronic state