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 | -191.394050 |
Energy at 298.15K | -191.397414 |
HF Energy | -190.801140 |
Nuclear repulsion energy | 101.960216 |
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 | 3238 | 3077 | 7.21 | |||
2 | A | 3175 | 3017 | 17.86 | |||
3 | A | 3156 | 2999 | 20.14 | |||
4 | A | 3079 | 2926 | 36.32 | |||
5 | A | 2221 | 2111 | 490.82 | |||
6 | A | 1551 | 1474 | 7.72 | |||
7 | A | 1525 | 1449 | 7.72 | |||
8 | A | 1456 | 1384 | 9.72 | |||
9 | A | 1425 | 1354 | 2.91 | |||
10 | A | 1170 | 1112 | 0.08 | |||
11 | A | 1106 | 1051 | 10.09 | |||
12 | A | 1078 | 1024 | 0.22 | |||
13 | A | 919 | 873 | 3.76 | |||
14 | A | 654 | 622 | 4.60 | |||
15 | A | 545 | 518 | 10.68 | |||
16 | A | 497 | 472 | 70.51 | |||
17 | A | 210 | 200 | 1.36 | |||
18 | A | 124 | 118 | 0.15 |
A | B | C |
---|---|---|
1.28101 | 0.14938 | 0.13722 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.769 | 0.136 | -0.000 |
C2 | 0.476 | 0.579 | -0.000 |
C3 | 1.680 | -0.338 | 0.000 |
O4 | -1.863 | -0.273 | 0.000 |
H5 | 0.603 | 1.656 | 0.000 |
H6 | 1.376 | -1.387 | -0.000 |
H7 | 2.299 | -0.170 | -0.885 |
H8 | 2.298 | -0.171 | 0.885 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3213 | 2.4935 | 1.1680 | 2.0474 | 2.6300 | 3.2072 | 3.2070 | C2 | 1.3213 | 1.5125 | 2.4892 | 1.0848 | 2.1613 | 2.1600 | 2.1600 | C3 | 2.4935 | 1.5125 | 3.5427 | 2.2659 | 1.0917 | 1.0930 | 1.0930 | O4 | 1.1680 | 2.4892 | 3.5427 | 3.1306 | 3.4246 | 4.2558 | 4.2554 | H5 | 2.0474 | 1.0848 | 2.2659 | 3.1306 | 3.1392 | 2.6447 | 2.6448 | H6 | 2.6300 | 2.1613 | 1.0917 | 3.4246 | 3.1392 | 1.7645 | 1.7645 | H7 | 3.2072 | 2.1600 | 1.0930 | 4.2558 | 2.6447 | 1.7645 | 1.7699 | H8 | 3.2070 | 2.1600 | 1.0930 | 4.2554 | 2.6448 | 1.7645 | 1.7699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.124 | C1 | C2 | H5 | 116.284 | |
C2 | C1 | O4 | 179.077 | C2 | C3 | H6 | 111.153 | |
C2 | C3 | H7 | 110.971 | C2 | C3 | H8 | 110.974 | |
C3 | C2 | H5 | 120.592 | H6 | C3 | H7 | 107.734 | |
H6 | C3 | H8 | 107.735 | H7 | C3 | H8 | 108.129 |