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 | -526.098894 |
Energy at 298.15K | -526.102248 |
HF Energy | -524.580876 |
Nuclear repulsion energy | 338.462778 |
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' | 3825 | 3600 | 100.21 | |||
2 | A' | 1918 | 1805 | 260.04 | |||
3 | A' | 1480 | 1393 | 52.07 | |||
4 | A' | 1331 | 1252 | 155.92 | |||
5 | A' | 1269 | 1194 | 199.64 | |||
6 | A' | 1181 | 1112 | 314.92 | |||
7 | A' | 826 | 777 | 1.94 | |||
8 | A' | 685 | 645 | 75.15 | |||
9 | A' | 608 | 572 | 9.91 | |||
10 | A' | 438 | 412 | 0.07 | |||
11 | A' | 400 | 377 | 2.42 | |||
12 | A' | 243 | 229 | 1.15 | |||
13 | A" | 1267 | 1192 | 284.01 | |||
14 | A" | 812 | 764 | 32.93 | |||
15 | A" | 600 | 565 | 101.68 | |||
16 | A" | 521 | 491 | 4.56 | |||
17 | A" | 253 | 238 | 0.13 | |||
18 | A" | 35 | 33 | 1.42 |
A | B | C |
---|---|---|
0.12986 | 0.08396 | 0.06958 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.087 | 0.593 | 0.000 |
C2 | -0.294 | -0.899 | 0.000 |
O3 | 0.809 | -1.649 | 0.000 |
O4 | -1.419 | -1.295 | 0.000 |
F5 | -0.996 | 1.344 | 0.000 |
F6 | 0.809 | 0.882 | 1.078 |
F7 | 0.809 | 0.882 | -1.078 |
H8 | 0.525 | -2.571 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5399 | 2.3549 | 2.4152 | 1.3185 | 1.3292 | 1.3292 | 3.1940 | C2 | 1.5399 | 1.3334 | 1.1927 | 2.3505 | 2.3560 | 2.3560 | 1.8617 | O3 | 2.3549 | 1.3334 | 2.2557 | 3.4950 | 2.7508 | 2.7508 | 0.9648 | O4 | 2.4152 | 1.1927 | 2.2557 | 2.6727 | 3.2963 | 3.2963 | 2.3254 | F5 | 1.3185 | 2.3505 | 3.4950 | 2.6727 | 2.1528 | 2.1528 | 4.2002 | F6 | 1.3292 | 2.3560 | 2.7508 | 3.2963 | 2.1528 | 2.1562 | 3.6284 | F7 | 1.3292 | 2.3560 | 2.7508 | 3.2963 | 2.1528 | 2.1562 | 3.6284 | H8 | 3.1940 | 1.8617 | 0.9648 | 2.3254 | 4.2002 | 3.6284 | 3.6284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 109.877 | C1 | C2 | O4 | 123.723 | |
C2 | C1 | F5 | 110.394 | C2 | C1 | F6 | 110.192 | |
C2 | C1 | F7 | 110.192 | C2 | O3 | H8 | 107.113 | |
O3 | C2 | O4 | 126.400 | F5 | C1 | F6 | 108.802 | |
F5 | C1 | F7 | 108.802 | F6 | C1 | F7 | 108.412 |