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 | -217.469354 |
Energy at 298.15K | -217.477082 |
HF Energy | -217.088811 |
Nuclear repulsion energy | 129.036132 |
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' | 3154 | 3045 | 60.10 | |||
2 | A' | 3138 | 3029 | 54.75 | |||
3 | A' | 3104 | 2997 | 17.90 | |||
4 | A' | 3032 | 2927 | 14.70 | |||
5 | A' | 1547 | 1494 | 16.58 | |||
6 | A' | 1532 | 1479 | 7.51 | |||
7 | A' | 1468 | 1417 | 14.92 | |||
8 | A' | 1367 | 1319 | 18.41 | |||
9 | A' | 1239 | 1196 | 13.80 | |||
10 | A' | 1144 | 1104 | 24.75 | |||
11 | A' | 920 | 888 | 28.00 | |||
12 | A' | 780 | 753 | 23.38 | |||
13 | A' | 463 | 447 | 4.06 | |||
14 | A' | 346 | 334 | 1.81 | |||
15 | A' | 249 | 241 | 0.12 | |||
16 | A" | 3148 | 3038 | 18.37 | |||
17 | A" | 3131 | 3023 | 3.42 | |||
18 | A" | 3030 | 2925 | 18.97 | |||
19 | A" | 1529 | 1476 | 0.73 | |||
20 | A" | 1521 | 1468 | 1.50 | |||
21 | A" | 1454 | 1404 | 24.29 | |||
22 | A" | 1418 | 1368 | 8.07 | |||
23 | A" | 1188 | 1147 | 18.14 | |||
24 | A" | 977 | 944 | 0.51 | |||
25 | A" | 961 | 928 | 0.56 | |||
26 | A" | 383 | 369 | 9.33 | |||
27 | A" | 191 | 184 | 0.06 |
A | B | C |
---|---|---|
0.27151 | 0.25839 | 0.15112 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.311 | 0.239 | 0.000 |
F2 | -0.955 | 1.044 | 0.000 |
H3 | 1.113 | 0.996 | 0.000 |
C4 | 0.311 | -0.588 | 1.300 |
C5 | 0.311 | -0.588 | -1.300 |
H6 | 1.249 | -1.168 | 1.378 |
H7 | 1.249 | -1.168 | -1.378 |
H8 | 0.231 | 0.076 | 2.176 |
H9 | 0.231 | 0.076 | -2.176 |
H10 | -0.542 | -1.288 | 1.304 |
H11 | -0.542 | -1.288 | -1.304 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5003 | 1.1028 | 1.5408 | 1.5408 | 2.1811 | 2.1811 | 2.1838 | 2.1838 | 2.1816 | 2.1816 | F2 | 1.5003 | 2.0681 | 2.4407 | 2.4407 | 3.4130 | 3.4130 | 2.6606 | 2.6606 | 2.7037 | 2.7037 | H3 | 1.1028 | 2.0681 | 2.2008 | 2.2008 | 2.5694 | 2.5694 | 2.5222 | 2.5222 | 3.1074 | 3.1074 | C4 | 1.5408 | 2.4407 | 2.2008 | 2.5999 | 1.1053 | 2.8957 | 1.1024 | 3.5399 | 1.1032 | 2.8279 | C5 | 1.5408 | 2.4407 | 2.2008 | 2.5999 | 2.8957 | 1.1053 | 3.5399 | 1.1024 | 2.8279 | 1.1032 | H6 | 2.1811 | 3.4130 | 2.5694 | 1.1053 | 2.8957 | 2.7553 | 1.7949 | 3.9005 | 1.7961 | 3.2267 | H7 | 2.1811 | 3.4130 | 2.5694 | 2.8957 | 1.1053 | 2.7553 | 3.9005 | 1.7949 | 3.2267 | 1.7961 | H8 | 2.1838 | 2.6606 | 2.5222 | 1.1024 | 3.5399 | 1.7949 | 3.9005 | 4.3524 | 1.7938 | 3.8168 | H9 | 2.1838 | 2.6606 | 2.5222 | 3.5399 | 1.1024 | 3.9005 | 1.7949 | 4.3524 | 3.8168 | 1.7938 | H10 | 2.1816 | 2.7037 | 3.1074 | 1.1032 | 2.8279 | 1.7961 | 3.2267 | 1.7938 | 3.8168 | 2.6078 | H11 | 2.1816 | 2.7037 | 3.1074 | 2.8279 | 1.1032 | 3.2267 | 1.7961 | 3.8168 | 1.7938 | 2.6078 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.315 | C1 | C4 | H10 | 110.096 | |
C1 | C5 | H7 | 109.938 | C1 | C5 | H9 | 110.315 | |
C1 | C5 | H11 | 110.096 | F2 | C1 | H3 | 104.163 | |
F2 | C1 | C4 | 106.747 | F2 | C1 | C5 | 106.747 | |
H3 | C1 | C4 | 111.638 | H3 | C1 | C5 | 111.638 | |
C4 | C1 | C5 | 115.057 | H7 | C5 | H9 | 108.785 | |
H7 | C5 | H11 | 108.836 | H8 | C4 | H10 | 108.834 | |
H9 | C5 | H11 | 108.834 |