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 | -217.984010 |
Energy at 298.15K | -217.991886 |
HF Energy | -217.179464 |
Nuclear repulsion energy | 132.386470 |
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' | 3148 | 3027 | ||||
2 | A' | 3142 | 3021 | ||||
3 | A' | 3067 | 2949 | ||||
4 | A' | 3056 | 2938 | ||||
5 | A' | 1520 | 1462 | ||||
6 | A' | 1503 | 1445 | ||||
7 | A' | 1433 | 1378 | ||||
8 | A' | 1400 | 1346 | ||||
9 | A' | 1214 | 1167 | ||||
10 | A' | 1172 | 1127 | ||||
11 | A' | 975 | 937 | ||||
12 | A' | 836 | 803 | ||||
13 | A' | 477 | 459 | ||||
14 | A' | 351 | 338 | ||||
15 | A' | 268 | 258 | ||||
16 | A" | 3145 | 3024 | ||||
17 | A" | 3135 | 3014 | ||||
18 | A" | 3052 | 2935 | ||||
19 | A" | 1497 | 1440 | ||||
20 | A" | 1492 | 1434 | ||||
21 | A" | 1432 | 1377 | ||||
22 | A" | 1382 | 1329 | ||||
23 | A" | 1181 | 1136 | ||||
24 | A" | 948 | 912 | ||||
25 | A" | 937 | 901 | ||||
26 | A" | 412 | 396 | ||||
27 | A" | 213 | 205 |
A | B | C |
---|---|---|
0.28979 | 0.26941 | 0.15955 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.281 | 0.246 | 0.000 |
F2 | -0.875 | 1.040 | 0.000 |
H3 | 1.134 | 0.938 | 0.000 |
C4 | 0.281 | -0.585 | 1.272 |
C5 | 0.281 | -0.585 | -1.272 |
H6 | 1.193 | -1.192 | 1.331 |
H7 | 1.193 | -1.192 | -1.331 |
H8 | 0.234 | 0.067 | 2.151 |
H9 | 0.234 | 0.067 | -2.151 |
H10 | -0.589 | -1.251 | 1.281 |
H11 | -0.589 | -1.251 | -1.281 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4029 | 1.0983 | 1.5191 | 1.5191 | 2.1605 | 2.1605 | 2.1585 | 2.1585 | 2.1541 | 2.1541 | F2 | 1.4029 | 2.0117 | 2.3654 | 2.3654 | 3.3208 | 3.3208 | 2.6079 | 2.6079 | 2.6402 | 2.6402 | H3 | 1.0983 | 2.0117 | 2.1597 | 2.1597 | 2.5120 | 2.5120 | 2.4887 | 2.4887 | 3.0665 | 3.0665 | C4 | 1.5191 | 2.3654 | 2.1597 | 2.5439 | 1.0968 | 2.8236 | 1.0952 | 3.4844 | 1.0963 | 2.7787 | C5 | 1.5191 | 2.3654 | 2.1597 | 2.5439 | 2.8236 | 1.0968 | 3.4844 | 1.0952 | 2.7787 | 1.0963 | H6 | 2.1605 | 3.3208 | 2.5120 | 1.0968 | 2.8236 | 2.6611 | 1.7825 | 3.8240 | 1.7841 | 3.1628 | H7 | 2.1605 | 3.3208 | 2.5120 | 2.8236 | 1.0968 | 2.6611 | 3.8240 | 1.7825 | 3.1628 | 1.7841 | H8 | 2.1585 | 2.6079 | 2.4887 | 1.0952 | 3.4844 | 1.7825 | 3.8240 | 4.3012 | 1.7806 | 3.7674 | H9 | 2.1585 | 2.6079 | 2.4887 | 3.4844 | 1.0952 | 3.8240 | 1.7825 | 4.3012 | 3.7674 | 1.7806 | H10 | 2.1541 | 2.6402 | 3.0665 | 1.0963 | 2.7787 | 1.7841 | 3.1628 | 1.7806 | 3.7674 | 2.5628 | H11 | 2.1541 | 2.6402 | 3.0665 | 2.7787 | 1.0963 | 3.1628 | 1.7841 | 3.7674 | 1.7806 | 2.5628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.258 | C1 | C4 | H10 | 109.839 | |
C1 | C5 | H7 | 110.317 | C1 | C5 | H9 | 110.258 | |
C1 | C5 | H11 | 109.839 | F2 | C1 | H3 | 106.446 | |
F2 | C1 | C4 | 108.025 | F2 | C1 | C5 | 108.025 | |
H3 | C1 | C4 | 110.164 | H3 | C1 | C5 | 110.164 | |
C4 | C1 | C5 | 113.711 | H7 | C5 | H9 | 108.822 | |
H7 | C5 | H11 | 108.886 | H8 | C4 | H10 | 108.681 | |
H9 | C5 | H11 | 108.681 |