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 | -20.281332 |
Energy at 298.15K | -20.286956 |
HF Energy | -19.923424 |
Nuclear repulsion energy | 39.980357 |
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' | 3308 | 3049 | 37.17 | |||
2 | A' | 3238 | 2985 | 15.96 | |||
3 | A' | 3216 | 2965 | 41.52 | |||
4 | A' | 3203 | 2952 | 14.14 | |||
5 | A' | 3115 | 2872 | 37.87 | |||
6 | A' | 1778 | 1639 | 8.49 | |||
7 | A' | 1541 | 1420 | 12.87 | |||
8 | A' | 1500 | 1382 | 1.53 | |||
9 | A' | 1457 | 1343 | 0.64 | |||
10 | A' | 1351 | 1246 | 0.25 | |||
11 | A' | 1226 | 1130 | 0.38 | |||
12 | A' | 965 | 889 | 5.06 | |||
13 | A' | 949 | 875 | 0.17 | |||
14 | A' | 427 | 393 | 0.78 | |||
15 | A" | 3179 | 2930 | 42.32 | |||
16 | A" | 1526 | 1407 | 9.12 | |||
17 | A" | 1105 | 1018 | 6.54 | |||
18 | A" | 1042 | 961 | 26.06 | |||
19 | A" | 929 | 856 | 58.77 | |||
20 | A" | 600 | 553 | 15.65 | |||
21 | A" | 201 | 186 | 0.39 |
A | B | C |
---|---|---|
1.50265 | 0.30257 | 0.26444 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.159 | -0.495 | 0.000 |
C2 | 0.000 | 0.491 | 0.000 |
C3 | 1.312 | 0.124 | 0.000 |
H4 | 1.615 | -0.926 | 0.000 |
H5 | 2.107 | 0.876 | 0.000 |
H6 | -0.254 | 1.556 | 0.000 |
H7 | -0.795 | -1.533 | 0.000 |
H8 | -1.796 | -0.348 | 0.889 |
H9 | -1.796 | -0.348 | -0.889 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5211 | 2.5473 | 2.8072 | 3.5420 | 2.2412 | 1.1005 | 1.1034 | 1.1034 | C2 | 1.5211 | 1.3622 | 2.1482 | 2.1420 | 1.0948 | 2.1747 | 2.1721 | 2.1721 | C3 | 2.5473 | 1.3622 | 1.0932 | 1.0944 | 2.1213 | 2.6813 | 3.2668 | 3.2668 | H4 | 2.8072 | 2.1482 | 1.0932 | 1.8684 | 3.1065 | 2.4858 | 3.5719 | 3.5719 | H5 | 3.5420 | 2.1420 | 1.0944 | 1.8684 | 2.4564 | 3.7724 | 4.1857 | 4.1857 | H6 | 2.2412 | 1.0948 | 2.1213 | 3.1065 | 2.4564 | 3.1362 | 2.6059 | 2.6059 | H7 | 1.1005 | 2.1747 | 2.6813 | 2.4858 | 3.7724 | 3.1362 | 1.7880 | 1.7880 | H8 | 1.1034 | 2.1721 | 3.2668 | 3.5719 | 4.1857 | 2.6059 | 1.7880 | 1.7780 | H9 | 1.1034 | 2.1721 | 3.2668 | 3.5719 | 4.1857 | 2.6059 | 1.7880 | 1.7780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.034 | C1 | C2 | H6 | 116.972 | |
C2 | C1 | H7 | 111.084 | C2 | C1 | H8 | 110.699 | |
C2 | C1 | H9 | 110.699 | C2 | C3 | H4 | 121.688 | |
C2 | C3 | H5 | 120.988 | C3 | C2 | H6 | 118.994 | |
H4 | C3 | H5 | 117.324 | H7 | C1 | H8 | 108.444 | |
H7 | C1 | H9 | 108.444 | H8 | C1 | H9 | 107.350 |