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 | -20.152691 |
Energy at 298.15K | -20.158230 |
HF Energy | -19.885021 |
Nuclear repulsion energy | 39.778413 |
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' | 3192 | 3010 | 38.74 | |||
2 | A' | 3103 | 2925 | 24.67 | |||
3 | A' | 3080 | 2904 | 34.86 | |||
4 | A' | 3066 | 2890 | 14.23 | |||
5 | A' | 2960 | 2791 | 36.15 | |||
6 | A' | 1644 | 1550 | 7.24 | |||
7 | A' | 1532 | 1444 | 11.72 | |||
8 | A' | 1473 | 1389 | 3.49 | |||
9 | A' | 1451 | 1368 | 1.70 | |||
10 | A' | 1328 | 1252 | 0.07 | |||
11 | A' | 1204 | 1135 | 0.55 | |||
12 | A' | 957 | 903 | 2.84 | |||
13 | A' | 917 | 864 | 1.33 | |||
14 | A' | 420 | 396 | 0.48 | |||
15 | A" | 3053 | 2878 | 38.46 | |||
16 | A" | 1498 | 1412 | 8.44 | |||
17 | A" | 1088 | 1026 | 4.84 | |||
18 | A" | 994 | 937 | 26.97 | |||
19 | A" | 828 | 781 | 52.69 | |||
20 | A" | 561 | 529 | 9.45 | |||
21 | A" | 176 | 166 | 0.46 |
A | B | C |
---|---|---|
1.49704 | 0.29764 | 0.26056 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.168 | -0.502 | 0.000 |
C2 | 0.000 | 0.493 | 0.000 |
C3 | 1.322 | 0.133 | 0.000 |
H4 | 1.629 | -0.919 | 0.000 |
H5 | 2.118 | 0.882 | 0.000 |
H6 | -0.265 | 1.558 | 0.000 |
H7 | -0.794 | -1.540 | 0.000 |
H8 | -1.806 | -0.363 | 0.891 |
H9 | -1.806 | -0.363 | -0.891 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5345 | 2.5704 | 2.8278 | 3.5663 | 2.2497 | 1.1032 | 1.1044 | 1.1044 | C2 | 1.5345 | 1.3705 | 2.1553 | 2.1539 | 1.0979 | 2.1824 | 2.1883 | 2.1883 | C3 | 2.5704 | 1.3705 | 1.0954 | 1.0932 | 2.1334 | 2.6979 | 3.2904 | 3.2904 | H4 | 2.8278 | 2.1553 | 1.0954 | 1.8665 | 3.1180 | 2.5012 | 3.5914 | 3.5914 | H5 | 3.5663 | 2.1539 | 1.0932 | 1.8665 | 2.4774 | 3.7882 | 4.2126 | 4.2126 | H6 | 2.2497 | 1.0979 | 2.1334 | 3.1180 | 2.4774 | 3.1431 | 2.6195 | 2.6195 | H7 | 1.1032 | 2.1824 | 2.6979 | 2.5012 | 3.7882 | 3.1431 | 1.7892 | 1.7892 | H8 | 1.1044 | 2.1883 | 3.2904 | 3.5914 | 4.2126 | 2.6195 | 1.7892 | 1.7822 | H9 | 1.1044 | 2.1883 | 3.2904 | 3.5914 | 4.2126 | 2.6195 | 1.7892 | 1.7822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.355 | C1 | C2 | H6 | 116.453 | |
C2 | C1 | H7 | 110.600 | C2 | C1 | H8 | 110.992 | |
C2 | C1 | H9 | 110.992 | C2 | C3 | H4 | 121.458 | |
C2 | C3 | H5 | 121.503 | C3 | C2 | H6 | 119.192 | |
H4 | C3 | H5 | 117.039 | H7 | C1 | H8 | 108.281 | |
H7 | C1 | H9 | 108.281 | H8 | C1 | H9 | 107.576 |