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 | -117.565283 |
Energy at 298.15K | |
HF Energy | -117.087252 |
Nuclear repulsion energy | 70.796508 |
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' | 3309 | 3125 | 9.22 | 49.85 | 0.65 | 0.79 |
2 | A' | 3221 | 3042 | 10.16 | 98.89 | 0.12 | 0.21 |
3 | A' | 3209 | 3031 | 11.36 | 41.35 | 0.23 | 0.37 |
4 | A' | 3198 | 3020 | 3.18 | 71.52 | 0.74 | 0.85 |
5 | A' | 3097 | 2925 | 14.30 | 121.04 | 0.02 | 0.03 |
6 | A' | 1715 | 1620 | 6.50 | 4.59 | 0.07 | 0.12 |
7 | A' | 1524 | 1439 | 10.96 | 12.70 | 0.70 | 0.82 |
8 | A' | 1469 | 1387 | 1.25 | 17.18 | 0.55 | 0.71 |
9 | A' | 1424 | 1345 | 1.42 | 4.37 | 0.74 | 0.85 |
10 | A' | 1336 | 1262 | 0.33 | 12.51 | 0.46 | 0.63 |
11 | A' | 1204 | 1137 | 0.25 | 2.48 | 0.70 | 0.82 |
12 | A' | 951 | 899 | 5.75 | 2.01 | 0.24 | 0.39 |
13 | A' | 946 | 893 | 0.03 | 3.46 | 0.15 | 0.26 |
14 | A' | 422 | 399 | 0.85 | 1.05 | 0.38 | 0.55 |
15 | A" | 3175 | 2999 | 11.96 | 75.25 | 0.75 | 0.86 |
16 | A" | 1511 | 1428 | 5.79 | 12.40 | 0.75 | 0.86 |
17 | A" | 1079 | 1019 | 1.54 | 0.13 | 0.75 | 0.86 |
18 | A" | 1048 | 990 | 10.41 | 0.18 | 0.75 | 0.86 |
19 | A" | 948 | 895 | 33.52 | 0.13 | 0.75 | 0.86 |
20 | A" | 594 | 561 | 9.35 | 8.37 | 0.75 | 0.86 |
21 | A" | 208 | 196 | 0.38 | 1.45 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.55417 | 0.31148 | 0.27249 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.137 | -0.496 | 0.000 |
C2 | 0.000 | 0.479 | 0.000 |
C3 | 1.290 | 0.137 | 0.000 |
H4 | 1.596 | -0.903 | 0.000 |
H5 | 2.074 | 0.882 | 0.000 |
H6 | -0.264 | 1.533 | 0.000 |
H7 | -0.774 | -1.524 | 0.000 |
H8 | -1.773 | -0.357 | 0.877 |
H9 | -1.773 | -0.357 | -0.877 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4978 | 2.5080 | 2.7632 | 3.4944 | 2.2085 | 1.0907 | 1.0928 | 1.0928 | C2 | 1.4978 | 1.3344 | 2.1111 | 2.1129 | 1.0865 | 2.1477 | 2.1481 | 2.1481 | C3 | 2.5080 | 1.3344 | 1.0837 | 1.0820 | 2.0892 | 2.6491 | 3.2244 | 3.2244 | H4 | 2.7632 | 2.1111 | 1.0837 | 1.8478 | 3.0649 | 2.4500 | 3.5243 | 3.5243 | H5 | 3.4944 | 2.1129 | 1.0820 | 1.8478 | 2.4274 | 3.7285 | 4.1363 | 4.1363 | H6 | 2.2085 | 1.0865 | 2.0892 | 3.0649 | 2.4274 | 3.0994 | 2.5728 | 2.5728 | H7 | 1.0907 | 2.1477 | 2.6491 | 2.4500 | 3.7285 | 3.0994 | 1.7696 | 1.7696 | H8 | 1.0928 | 2.1481 | 3.2244 | 3.5243 | 4.1363 | 2.5728 | 1.7696 | 1.7550 | H9 | 1.0928 | 2.1481 | 3.2244 | 3.5243 | 4.1363 | 2.5728 | 1.7696 | 1.7550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.527 | C1 | C2 | H6 | 116.521 | |
C2 | C1 | H7 | 111.157 | C2 | C1 | H8 | 111.064 | |
C2 | C1 | H9 | 111.064 | C2 | C3 | H4 | 121.278 | |
C2 | C3 | H5 | 121.597 | C3 | C2 | H6 | 118.952 | |
H4 | C3 | H5 | 117.125 | H7 | C1 | H8 | 108.278 | |
H7 | C1 | H9 | 108.278 | H8 | C1 | H9 | 106.837 |