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 | -155.031304 |
Energy at 298.15K | -155.039776 |
HF Energy | -154.958753 |
Nuclear repulsion energy | 122.530275 |
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' | 3591 | 3591 | 0.01 | |||
2 | A' | 3526 | 3526 | 1.63 | |||
3 | A' | 3485 | 3485 | 1.35 | |||
4 | A' | 3441 | 3441 | 0.95 | |||
5 | A' | 3348 | 3348 | 3.50 | |||
6 | A' | 1715 | 1715 | 2.24 | |||
7 | A' | 1673 | 1673 | 0.71 | |||
8 | A' | 1607 | 1607 | 1.56 | |||
9 | A' | 1542 | 1542 | 4.99 | |||
10 | A' | 1341 | 1341 | 0.75 | |||
11 | A' | 1314 | 1314 | 0.79 | |||
12 | A' | 1249 | 1249 | 0.46 | |||
13 | A' | 1100 | 1100 | 1.56 | |||
14 | A' | 1033 | 1033 | 3.52 | |||
15 | A' | 876 | 876 | 2.29 | |||
16 | A' | 852 | 852 | 0.09 | |||
17 | A' | 380 | 380 | 0.16 | |||
18 | A" | 3586 | 3586 | 0.00 | |||
19 | A" | 3515 | 3515 | 1.86 | |||
20 | A" | 3432 | 3432 | 1.64 | |||
21 | A" | 1708 | 1708 | 1.36 | |||
22 | A" | 1627 | 1627 | 0.04 | |||
23 | A" | 1316 | 1316 | 0.08 | |||
24 | A" | 1290 | 1290 | 1.30 | |||
25 | A" | 1234 | 1234 | 0.07 | |||
26 | A" | 1216 | 1216 | 5.12 | |||
27 | A" | 1000 | 1000 | 1.17 | |||
28 | A" | 900 | 900 | 2.18 | |||
29 | A" | 360 | 360 | 0.40 | |||
30 | A" | 196 | 196 | 0.00 |
A | B | C |
---|---|---|
0.50941 | 0.20452 | 0.17999 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.352 | 0.409 | 0.000 |
C2 | -0.899 | 1.306 | 0.000 |
H3 | 1.302 | 0.960 | 0.000 |
C4 | 0.352 | -0.916 | 0.763 |
C5 | 0.352 | -0.916 | -0.763 |
H6 | 1.268 | -1.216 | 1.282 |
H7 | 1.268 | -1.216 | -1.282 |
H8 | -0.570 | -1.213 | 1.272 |
H9 | -0.570 | -1.213 | -1.272 |
H10 | -1.813 | 0.695 | 0.000 |
H11 | -0.914 | 1.952 | 0.892 |
H12 | -0.914 | 1.952 | -0.892 |
C1 | C2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5395 | 1.0977 | 1.5296 | 1.5296 | 2.2633 | 2.2633 | 2.2587 | 2.2587 | 2.1842 | 2.1863 | 2.1863 | C2 | 1.5395 | 2.2279 | 2.6624 | 2.6624 | 3.5639 | 3.5639 | 2.8417 | 2.8417 | 1.0999 | 1.1011 | 1.1011 | H3 | 1.0977 | 2.2279 | 2.2369 | 2.2369 | 2.5251 | 2.5251 | 3.1377 | 3.1377 | 3.1263 | 2.5867 | 2.5867 | C4 | 1.5296 | 2.6624 | 2.2369 | 1.5268 | 1.0945 | 2.2610 | 1.0946 | 2.2545 | 2.8050 | 3.1383 | 3.5456 | C5 | 1.5296 | 2.6624 | 2.2369 | 1.5268 | 2.2610 | 1.0945 | 2.2545 | 1.0946 | 2.8050 | 3.5456 | 3.1383 | H6 | 2.2633 | 3.5639 | 2.5251 | 1.0945 | 2.2610 | 2.5636 | 1.8388 | 3.1470 | 3.8458 | 3.8668 | 4.4186 | H7 | 2.2633 | 3.5639 | 2.5251 | 2.2610 | 1.0945 | 2.5636 | 3.1470 | 1.8388 | 3.8458 | 4.4186 | 3.8668 | H8 | 2.2587 | 2.8417 | 3.1377 | 1.0946 | 2.2545 | 1.8388 | 3.1470 | 2.5442 | 2.6086 | 3.2068 | 3.8498 | H9 | 2.2587 | 2.8417 | 3.1377 | 2.2545 | 1.0946 | 3.1470 | 1.8388 | 2.5442 | 2.6086 | 3.8498 | 3.2068 | H10 | 2.1842 | 1.0999 | 3.1263 | 2.8050 | 2.8050 | 3.8458 | 3.8458 | 2.6086 | 2.6086 | 1.7844 | 1.7844 | H11 | 2.1863 | 1.1011 | 2.5867 | 3.1383 | 3.5456 | 3.8668 | 4.4186 | 3.2068 | 3.8498 | 1.7844 | 1.7834 | H12 | 2.1863 | 1.1011 | 2.5867 | 3.5456 | 3.1383 | 4.4186 | 3.8668 | 3.8498 | 3.2068 | 1.7844 | 1.7834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H10 | 110.581 | C1 | C2 | H11 | 110.679 | |
C1 | C2 | H12 | 110.679 | C1 | C4 | H5 | 60.059 | |
C1 | C4 | H6 | 118.261 | C1 | C4 | H8 | 117.845 | |
C1 | H5 | C4 | 60.059 | C1 | H5 | H7 | 118.261 | |
C1 | H5 | H9 | 117.845 | C2 | C1 | C3 | 114.254 | |
C2 | C1 | C4 | 120.335 | C2 | C1 | H5 | 120.335 | |
C3 | C1 | C4 | 115.755 | C3 | C1 | H5 | 115.755 | |
C4 | C1 | H5 | 59.881 | C4 | H5 | H7 | 118.273 | |
C4 | H5 | H9 | 117.693 | H5 | C4 | H6 | 118.273 | |
H5 | C4 | H8 | 117.693 | H6 | C4 | H8 | 114.280 | |
H7 | H5 | H9 | 114.280 | H10 | C2 | H11 | 108.329 | |
H10 | C2 | H12 | 108.329 | H11 | C2 | H12 | 108.154 |