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 | -214.509549 |
Energy at 298.15K | |
HF Energy | -213.956258 |
Nuclear repulsion energy | 79.245659 |
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 | 3843 | 3680 | 21.63 | |||
2 | A | 3164 | 3029 | 42.97 | |||
3 | A | 3060 | 2929 | 70.51 | |||
4 | A | 1568 | 1501 | 2.71 | |||
5 | A | 1502 | 1438 | 61.77 | |||
6 | A | 1443 | 1382 | 16.00 | |||
7 | A | 1304 | 1248 | 8.59 | |||
8 | A | 1182 | 1131 | 165.35 | |||
9 | A | 1109 | 1062 | 96.71 | |||
10 | A | 1058 | 1013 | 118.11 | |||
11 | A | 565 | 541 | 57.50 | |||
12 | A | 419 | 401 | 129.58 |
A | B | C |
---|---|---|
1.52724 | 0.34436 | 0.30396 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.018 | 0.510 | 0.049 |
F2 | 1.129 | -0.310 | -0.028 |
O3 | -1.144 | -0.212 | -0.115 |
H4 | 0.072 | 1.010 | 1.024 |
H5 | 0.067 | 1.225 | -0.774 |
H6 | -1.250 | -0.802 | 0.635 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3829 | 1.3775 | 1.0977 | 1.0913 | 1.9165 | F2 | 1.3829 | 2.2764 | 1.9920 | 2.0103 | 2.5182 | O3 | 1.3775 | 2.2764 | 2.0667 | 1.9911 | 0.9605 | H4 | 1.0977 | 1.9920 | 2.0667 | 1.8111 | 2.2772 | H5 | 1.0913 | 2.0103 | 1.9911 | 1.8111 | 2.7981 | H6 | 1.9165 | 2.5182 | 0.9605 | 2.2772 | 2.7981 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.807 | F2 | C1 | O3 | 111.105 | |
F2 | C1 | H4 | 106.265 | F2 | C1 | H5 | 108.102 | |
O3 | C1 | H4 | 112.734 | O3 | C1 | H5 | 106.940 | |
H4 | C1 | H5 | 111.656 |