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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -253.235206 |
Energy at 298.15K | |
HF Energy | -252.835803 |
Nuclear repulsion energy | 129.016065 |
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 | 3774 | 3539 | 21.90 | |||
2 | A | 3220 | 3020 | 31.48 | |||
3 | A | 3192 | 2994 | 23.29 | |||
4 | A | 3153 | 2957 | 17.92 | |||
5 | A | 3108 | 2914 | 34.20 | |||
6 | A | 1596 | 1497 | 2.21 | |||
7 | A | 1591 | 1492 | 1.32 | |||
8 | A | 1480 | 1388 | 21.30 | |||
9 | A | 1473 | 1382 | 7.93 | |||
10 | A | 1433 | 1344 | 20.60 | |||
11 | A | 1293 | 1213 | 15.32 | |||
12 | A | 1257 | 1179 | 10.58 | |||
13 | A | 1165 | 1092 | 3.96 | |||
14 | A | 1116 | 1047 | 58.89 | |||
15 | A | 1049 | 983 | 47.84 | |||
16 | A | 924 | 866 | 21.31 | |||
17 | A | 890 | 835 | 45.67 | |||
18 | A | 526 | 493 | 16.71 | |||
19 | A | 431 | 404 | 204.37 | |||
20 | A | 323 | 303 | 17.37 | |||
21 | A | 156 | 147 | 17.03 |
A | B | C |
---|---|---|
0.49510 | 0.18162 | 0.14945 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.682 | 0.599 | 0.298 |
C2 | -0.715 | 0.594 | -0.293 |
O3 | 1.451 | -0.528 | -0.196 |
F4 | -1.361 | -0.626 | 0.161 |
H5 | 1.228 | 1.491 | -0.013 |
H6 | 0.623 | 0.584 | 1.392 |
H7 | -1.323 | 1.433 | 0.050 |
H8 | -0.690 | 0.552 | -1.382 |
H9 | 1.003 | -1.358 | 0.035 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5164 | 1.4510 | 2.3858 | 1.0910 | 1.0962 | 2.1856 | 2.1690 | 2.0011 | C2 | 1.5164 | 2.4408 | 1.4533 | 2.1583 | 2.1516 | 1.0913 | 1.0903 | 2.6212 | O3 | 1.4510 | 2.4408 | 2.8359 | 2.0393 | 2.1083 | 3.4058 | 2.6748 | 0.9708 | F4 | 2.3858 | 1.4533 | 2.8359 | 3.3489 | 2.6298 | 2.0621 | 2.0545 | 2.4784 | H5 | 1.0910 | 2.1583 | 2.0393 | 3.3489 | 1.7785 | 2.5529 | 2.5364 | 2.8583 | H6 | 1.0962 | 2.1516 | 2.1083 | 2.6298 | 1.7785 | 2.5120 | 3.0693 | 2.4005 | H7 | 2.1856 | 1.0913 | 3.4058 | 2.0621 | 2.5529 | 2.5120 | 1.7962 | 3.6336 | H8 | 2.1690 | 1.0903 | 2.6748 | 2.0545 | 2.5364 | 3.0693 | 1.7962 | 2.9193 | H9 | 2.0011 | 2.6212 | 0.9708 | 2.4784 | 2.8583 | 2.4005 | 3.6336 | 2.9193 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 106.894 | C1 | C2 | H7 | 112.871 | |
C1 | C2 | H8 | 111.590 | C1 | O3 | H9 | 109.847 | |
C2 | C1 | O3 | 110.662 | C2 | C1 | H5 | 110.679 | |
C2 | C1 | H6 | 109.840 | O3 | C1 | H5 | 105.816 | |
O3 | C1 | H6 | 110.958 |