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 | -421.079101 |
Energy at 298.15K | -421.086747 |
HF Energy | -420.576381 |
Nuclear repulsion energy | 112.494917 |
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' | 3143 | 3025 | ||||
2 | A' | 3139 | 3021 | ||||
3 | A' | 3050 | 2935 | ||||
4 | A' | 2398 | 2308 | ||||
5 | A' | 1482 | 1426 | ||||
6 | A' | 1474 | 1419 | ||||
7 | A' | 1361 | 1310 | ||||
8 | A' | 1025 | 987 | ||||
9 | A' | 971 | 935 | ||||
10 | A' | 729 | 702 | ||||
11 | A' | 666 | 641 | ||||
12 | A' | 258 | 248 | ||||
13 | A' | 179 | 173 | ||||
14 | A" | 3143 | 3025 | ||||
15 | A" | 3140 | 3022 | ||||
16 | A" | 3052 | 2937 | ||||
17 | A" | 1472 | 1416 | ||||
18 | A" | 1460 | 1405 | ||||
19 | A" | 1341 | 1291 | ||||
20 | A" | 1034 | 995 | ||||
21 | A" | 839 | 807 | ||||
22 | A" | 725 | 698 | ||||
23 | A" | 706 | 680 | ||||
24 | A" | 124 | 119 |
A | B | C |
---|---|---|
0.52124 | 0.23128 | 0.17722 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.677 | 0.000 |
H2 | 1.361 | -0.931 | 0.000 |
C3 | -0.038 | 0.537 | 1.424 |
C4 | -0.038 | 0.537 | -1.424 |
H5 | -1.032 | 0.984 | 1.510 |
H6 | -1.032 | 0.984 | -1.510 |
H7 | 0.172 | 0.007 | 2.356 |
H8 | 0.172 | 0.007 | -2.356 |
H9 | 0.699 | 1.333 | 1.295 |
H10 | 0.699 | 1.333 | -1.295 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4226 | 1.8714 | 1.8714 | 2.4547 | 2.4547 | 2.4620 | 2.4620 | 2.5020 | 2.5020 | H2 | 1.4226 | 2.4785 | 2.4785 | 3.4169 | 3.4169 | 2.8009 | 2.8009 | 2.6913 | 2.6913 | C3 | 1.8714 | 2.4785 | 2.8482 | 1.0927 | 3.1298 | 1.0922 | 3.8226 | 1.0923 | 2.9275 | C4 | 1.8714 | 2.4785 | 2.8482 | 3.1298 | 1.0927 | 3.8226 | 1.0922 | 2.9275 | 1.0923 | H5 | 2.4547 | 3.4169 | 1.0927 | 3.1298 | 3.0201 | 1.7657 | 4.1649 | 1.7784 | 3.3144 | H6 | 2.4547 | 3.4169 | 3.1298 | 1.0927 | 3.0201 | 4.1649 | 1.7657 | 3.3144 | 1.7784 | H7 | 2.4620 | 2.8009 | 1.0922 | 3.8226 | 1.7657 | 4.1649 | 4.7114 | 1.7779 | 3.9197 | H8 | 2.4620 | 2.8009 | 3.8226 | 1.0922 | 4.1649 | 1.7657 | 4.7114 | 3.9197 | 1.7779 | H9 | 2.5020 | 2.6913 | 1.0923 | 2.9275 | 1.7784 | 3.3144 | 1.7779 | 3.9197 | 2.5902 | H10 | 2.5020 | 2.6913 | 2.9275 | 1.0923 | 3.3144 | 1.7784 | 3.9197 | 1.7779 | 2.5902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.973 | P1 | C3 | H7 | 109.526 | |
P1 | C3 | H9 | 112.508 | P1 | C4 | H6 | 108.973 | |
P1 | C4 | H8 | 109.526 | P1 | C4 | H10 | 112.508 | |
H2 | P1 | C3 | 96.659 | H2 | P1 | C4 | 96.659 | |
C3 | P1 | C4 | 99.104 | H5 | C3 | H7 | 107.828 | |
H5 | C3 | H9 | 108.954 | H6 | C4 | H8 | 107.828 | |
H6 | C4 | H10 | 108.954 | H7 | C3 | H9 | 108.941 | |
H8 | C4 | H10 | 108.941 |