Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -44.675912 |
Energy at 298.15K | -44.683629 |
HF Energy | -44.330992 |
Nuclear repulsion energy | 74.979044 |
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' | 3165 | 3058 | 89.33 | |||
2 | A' | 3149 | 3043 | 87.03 | |||
3 | A' | 3113 | 3009 | 23.57 | |||
4 | A' | 3043 | 2941 | 20.20 | |||
5 | A' | 1534 | 1483 | 13.33 | |||
6 | A' | 1520 | 1469 | 5.95 | |||
7 | A' | 1462 | 1413 | 14.28 | |||
8 | A' | 1349 | 1303 | 20.36 | |||
9 | A' | 1235 | 1193 | 14.21 | |||
10 | A' | 1137 | 1099 | 26.54 | |||
11 | A' | 921 | 890 | 29.23 | |||
12 | A' | 778 | 752 | 26.53 | |||
13 | A' | 456 | 441 | 4.59 | |||
14 | A' | 339 | 327 | 1.58 | |||
15 | A' | 246 | 237 | 0.16 | |||
16 | A" | 3158 | 3052 | 23.61 | |||
17 | A" | 3142 | 3036 | 5.20 | |||
18 | A" | 3041 | 2939 | 25.40 | |||
19 | A" | 1516 | 1465 | 0.40 | |||
20 | A" | 1509 | 1459 | 0.31 | |||
21 | A" | 1450 | 1402 | 22.05 | |||
22 | A" | 1410 | 1362 | 7.78 | |||
23 | A" | 1188 | 1147 | 13.91 | |||
24 | A" | 974 | 941 | 0.41 | |||
25 | A" | 958 | 926 | 1.15 | |||
26 | A" | 379 | 367 | 9.62 | |||
27 | A" | 199 | 193 | 0.05 |
A | B | C |
---|---|---|
0.26898 | 0.25481 | 0.14935 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.311 | 0.242 | 0.000 |
F2 | -0.956 | 1.050 | 0.000 |
H3 | 1.118 | 1.004 | 0.000 |
C4 | 0.311 | -0.593 | 1.310 |
C5 | 0.311 | -0.593 | -1.310 |
H6 | 1.256 | -1.175 | 1.386 |
H7 | 1.256 | -1.175 | -1.386 |
H8 | 0.229 | 0.075 | 2.191 |
H9 | 0.229 | 0.075 | -2.191 |
H10 | -0.545 | -1.298 | 1.311 |
H11 | -0.545 | -1.298 | -1.311 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5034 | 1.1095 | 1.5529 | 1.5529 | 2.1958 | 2.1958 | 2.1991 | 2.1991 | 2.1963 | 2.1963 | F2 | 1.5034 | 2.0743 | 2.4537 | 2.4537 | 3.4302 | 3.4302 | 2.6755 | 2.6755 | 2.7206 | 2.7206 | H3 | 1.1095 | 2.0743 | 2.2170 | 2.2170 | 2.5863 | 2.5863 | 2.5405 | 2.5405 | 3.1279 | 3.1279 | C4 | 1.5529 | 2.4537 | 2.2170 | 2.6192 | 1.1123 | 2.9155 | 1.1086 | 3.5647 | 1.1097 | 2.8458 | C5 | 1.5529 | 2.4537 | 2.2170 | 2.6192 | 2.9155 | 1.1123 | 3.5647 | 1.1086 | 2.8458 | 1.1097 | H6 | 2.1958 | 3.4302 | 2.5863 | 1.1123 | 2.9155 | 2.7729 | 1.8063 | 3.9261 | 1.8071 | 3.2458 | H7 | 2.1958 | 3.4302 | 2.5863 | 2.9155 | 1.1123 | 2.7729 | 3.9261 | 1.8063 | 3.2458 | 1.8071 | H8 | 2.1991 | 2.6755 | 2.5405 | 1.1086 | 3.5647 | 1.8063 | 3.9261 | 4.3823 | 1.8053 | 3.8404 | H9 | 2.1991 | 2.6755 | 2.5405 | 3.5647 | 1.1086 | 3.9261 | 1.8063 | 4.3823 | 3.8404 | 1.8053 | H10 | 2.1963 | 2.7206 | 3.1279 | 1.1097 | 2.8458 | 1.8071 | 3.2458 | 1.8053 | 3.8404 | 2.6218 | H11 | 2.1963 | 2.7206 | 3.1279 | 2.8458 | 1.1097 | 3.2458 | 1.8071 | 3.8404 | 1.8053 | 2.6218 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.312 | C1 | C4 | H10 | 110.036 | |
C1 | C5 | H7 | 109.845 | C1 | C5 | H9 | 110.312 | |
C1 | C5 | H11 | 110.036 | F2 | C1 | H3 | 104.080 | |
F2 | C1 | C4 | 106.794 | F2 | C1 | C5 | 106.794 | |
H3 | C1 | C4 | 111.668 | H3 | C1 | C5 | 111.668 | |
C4 | C1 | C5 | 114.986 | H7 | C5 | H9 | 108.840 | |
H7 | C5 | H11 | 108.835 | H8 | C4 | H10 | 108.939 | |
H9 | C5 | H11 | 108.939 |