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 | -155.577696 |
Energy at 298.15K | -155.582668 |
HF Energy | -154.918335 |
Nuclear repulsion energy | 102.762037 |
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' | 3528 | 3343 | 56.43 | |||
2 | A' | 3173 | 3006 | 23.06 | |||
3 | A' | 3092 | 2929 | 18.07 | |||
4 | A' | 3090 | 2928 | 15.99 | |||
5 | A' | 2236 | 2118 | 0.45 | |||
6 | A' | 1537 | 1456 | 2.46 | |||
7 | A' | 1513 | 1434 | 2.03 | |||
8 | A' | 1443 | 1367 | 1.07 | |||
9 | A' | 1378 | 1306 | 9.67 | |||
10 | A' | 1110 | 1052 | 3.26 | |||
11 | A' | 1047 | 992 | 0.46 | |||
12 | A' | 860 | 815 | 0.09 | |||
13 | A' | 634 | 601 | 42.98 | |||
14 | A' | 514 | 487 | 2.59 | |||
15 | A' | 198 | 188 | 0.69 | |||
16 | A" | 3180 | 3012 | 20.65 | |||
17 | A" | 3128 | 2963 | 5.56 | |||
18 | A" | 1527 | 1447 | 4.59 | |||
19 | A" | 1311 | 1242 | 0.00 | |||
20 | A" | 1127 | 1068 | 0.83 | |||
21 | A" | 796 | 754 | 0.59 | |||
22 | A" | 620 | 588 | 43.88 | |||
23 | A" | 351 | 333 | 2.63 | |||
24 | A" | 224 | 213 | 0.40 |
A | B | C |
---|---|---|
0.90502 | 0.15147 | 0.13630 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.640 | -1.868 | 0.000 |
C2 | 0.000 | -0.846 | 0.000 |
C3 | 0.750 | 0.415 | 0.000 |
C4 | -0.175 | 1.640 | 0.000 |
H5 | -1.195 | -2.774 | 0.000 |
H6 | 1.404 | 0.442 | 0.877 |
H7 | 1.404 | 0.442 | -0.877 |
H8 | 0.412 | 2.562 | 0.000 |
H9 | -0.817 | 1.639 | -0.883 |
H10 | -0.817 | 1.639 | 0.883 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2065 | 2.6734 | 3.5393 | 1.0620 | 3.2068 | 3.2068 | 4.5531 | 3.6210 | 3.6210 | C2 | 1.2065 | 1.4671 | 2.4922 | 2.2684 | 2.0970 | 2.0970 | 3.4321 | 2.7604 | 2.7604 | C3 | 2.6734 | 1.4671 | 1.5354 | 3.7353 | 1.0942 | 1.0942 | 2.1731 | 2.1754 | 2.1754 | C4 | 3.5393 | 2.4922 | 1.5354 | 4.5303 | 2.1680 | 2.1680 | 1.0923 | 1.0917 | 1.0917 | H5 | 1.0620 | 2.2684 | 3.7353 | 4.5303 | 4.2265 | 4.2265 | 5.5721 | 4.5160 | 4.5160 | H6 | 3.2068 | 2.0970 | 1.0942 | 2.1680 | 4.2265 | 1.7538 | 2.4997 | 3.0763 | 2.5228 | H7 | 3.2068 | 2.0970 | 1.0942 | 2.1680 | 4.2265 | 1.7538 | 2.4997 | 2.5228 | 3.0763 | H8 | 4.5531 | 3.4321 | 2.1731 | 1.0923 | 5.5721 | 2.4997 | 2.4997 | 1.7722 | 1.7722 | H9 | 3.6210 | 2.7604 | 2.1754 | 1.0917 | 4.5160 | 3.0763 | 2.5228 | 1.7722 | 1.7670 | H10 | 3.6210 | 2.7604 | 2.1754 | 1.0917 | 4.5160 | 2.5228 | 3.0763 | 1.7722 | 1.7670 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.707 | C2 | C1 | H5 | 179.463 | |
C2 | C3 | C4 | 112.187 | C2 | C3 | H6 | 109.048 | |
C2 | C3 | H7 | 109.048 | C3 | C4 | H8 | 110.444 | |
C3 | C4 | H9 | 110.668 | C3 | C4 | H10 | 110.668 | |
C4 | C3 | H6 | 109.932 | C4 | C3 | H7 | 109.932 | |
H6 | C3 | H7 | 106.527 | H8 | C4 | H9 | 108.466 | |
H8 | C4 | H10 | 108.466 | H9 | C4 | H10 | 108.046 |