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 | -217.858834 |
Energy at 298.15K | -217.866723 |
HF Energy | -217.139254 |
Nuclear repulsion energy | 133.127949 |
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' | 3215 | 3037 | 15.50 | |||
2 | A' | 3213 | 3034 | 24.83 | |||
3 | A' | 3112 | 2939 | 4.72 | |||
4 | A' | 3103 | 2931 | 30.92 | |||
5 | A' | 1541 | 1455 | 5.18 | |||
6 | A' | 1519 | 1435 | 5.06 | |||
7 | A' | 1434 | 1355 | 24.01 | |||
8 | A' | 1412 | 1334 | 8.19 | |||
9 | A' | 1217 | 1150 | 16.06 | |||
10 | A' | 1189 | 1123 | 47.27 | |||
11 | A' | 993 | 938 | 26.50 | |||
12 | A' | 849 | 802 | 5.45 | |||
13 | A' | 477 | 450 | 2.39 | |||
14 | A' | 350 | 331 | 0.96 | |||
15 | A' | 270 | 255 | 0.09 | |||
16 | A" | 3214 | 3035 | 9.18 | |||
17 | A" | 3207 | 3029 | 0.00 | |||
18 | A" | 3110 | 2937 | 8.41 | |||
19 | A" | 1515 | 1431 | 0.00 | |||
20 | A" | 1508 | 1424 | 0.02 | |||
21 | A" | 1431 | 1351 | 30.52 | |||
22 | A" | 1391 | 1314 | 1.38 | |||
23 | A" | 1187 | 1121 | 11.75 | |||
24 | A" | 953 | 900 | 0.03 | |||
25 | A" | 935 | 883 | 0.80 | |||
26 | A" | 406 | 383 | 5.47 | |||
27 | A" | 223 | 211 | 0.00 |
A | B | C |
---|---|---|
0.29321 | 0.27213 | 0.16138 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.278 | 0.250 | 0.000 |
F2 | -0.866 | 1.035 | 0.000 |
H3 | 1.134 | 0.933 | 0.000 |
C4 | 0.278 | -0.583 | 1.265 |
C5 | 0.278 | -0.583 | -1.265 |
H6 | 1.186 | -1.185 | 1.326 |
H7 | 1.186 | -1.185 | -1.326 |
H8 | 0.226 | 0.060 | 2.143 |
H9 | 0.226 | 0.060 | -2.143 |
H10 | -0.585 | -1.251 | 1.271 |
H11 | -0.585 | -1.251 | -1.271 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3874 | 1.0953 | 1.5144 | 1.5144 | 2.1547 | 2.1547 | 2.1521 | 2.1521 | 2.1474 | 2.1474 | F2 | 1.3874 | 2.0024 | 2.3509 | 2.3509 | 3.3012 | 3.3012 | 2.5953 | 2.5953 | 2.6306 | 2.6306 | H3 | 1.0953 | 2.0024 | 2.1519 | 2.1519 | 2.4996 | 2.4996 | 2.4857 | 2.4857 | 3.0559 | 3.0559 | C4 | 1.5144 | 2.3509 | 2.1519 | 2.5297 | 1.0910 | 2.8110 | 1.0900 | 3.4686 | 1.0911 | 2.7606 | C5 | 1.5144 | 2.3509 | 2.1519 | 2.5297 | 2.8110 | 1.0910 | 3.4686 | 1.0900 | 2.7606 | 1.0911 | H6 | 2.1547 | 3.3012 | 2.4996 | 1.0910 | 2.8110 | 2.6530 | 1.7717 | 3.8092 | 1.7727 | 3.1443 | H7 | 2.1547 | 3.3012 | 2.4996 | 2.8110 | 1.0910 | 2.6530 | 3.8092 | 1.7717 | 3.1443 | 1.7727 | H8 | 2.1521 | 2.5953 | 2.4857 | 1.0900 | 3.4686 | 1.7717 | 3.8092 | 4.2863 | 1.7713 | 3.7461 | H9 | 2.1521 | 2.5953 | 2.4857 | 3.4686 | 1.0900 | 3.8092 | 1.7717 | 4.2863 | 3.7461 | 1.7713 | H10 | 2.1474 | 2.6306 | 3.0559 | 1.0911 | 2.7606 | 1.7727 | 3.1443 | 1.7713 | 3.7461 | 2.5420 | H11 | 2.1474 | 2.6306 | 3.0559 | 2.7606 | 1.0911 | 3.1443 | 1.7727 | 3.7461 | 1.7713 | 2.5420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.383 | C1 | C4 | H10 | 109.951 | |
C1 | C5 | H7 | 110.531 | C1 | C5 | H9 | 110.383 | |
C1 | C5 | H11 | 109.951 | F2 | C1 | H3 | 106.933 | |
F2 | C1 | C4 | 108.144 | F2 | C1 | C5 | 108.144 | |
H3 | C1 | C4 | 110.057 | H3 | C1 | C5 | 110.057 | |
C4 | C1 | C5 | 113.272 | H7 | C5 | H9 | 108.650 | |
H7 | C5 | H11 | 108.665 | H8 | C4 | H10 | 108.609 | |
H9 | C5 | H11 | 108.609 |