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 | -421.036068 |
Energy at 298.15K | -421.043793 |
HF Energy | -420.547865 |
Nuclear repulsion energy | 111.945031 |
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' | 3140 | 2992 | ||||
2 | A' | 3135 | 2988 | ||||
3 | A' | 3039 | 2896 | ||||
4 | A' | 2391 | 2278 | ||||
5 | A' | 1468 | 1399 | ||||
6 | A' | 1467 | 1399 | ||||
7 | A' | 1322 | 1260 | ||||
8 | A' | 1012 | 964 | ||||
9 | A' | 959 | 914 | ||||
10 | A' | 721 | 687 | ||||
11 | A' | 661 | 630 | ||||
12 | A' | 257 | 245 | ||||
13 | A' | 191 | 182 | ||||
14 | A" | 3140 | 2992 | ||||
15 | A" | 3136 | 2989 | ||||
16 | A" | 3041 | 2898 | ||||
17 | A" | 1460 | 1392 | ||||
18 | A" | 1455 | 1386 | ||||
19 | A" | 1304 | 1243 | ||||
20 | A" | 1022 | 974 | ||||
21 | A" | 827 | 788 | ||||
22 | A" | 720 | 687 | ||||
23 | A" | 701 | 668 | ||||
24 | A" | 180 | 171 |
A | B | C |
---|---|---|
0.51493 | 0.23023 | 0.17625 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.681 | 0.000 |
H2 | 1.372 | -0.934 | 0.000 |
C3 | -0.038 | 0.539 | 1.425 |
C4 | -0.038 | 0.539 | -1.425 |
H5 | -1.041 | 1.002 | 1.498 |
H6 | -1.041 | 1.002 | -1.498 |
H7 | 0.154 | 0.000 | 2.372 |
H8 | 0.154 | 0.000 | -2.372 |
H9 | 0.716 | 1.339 | 1.306 |
H10 | 0.716 | 1.339 | -1.306 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4324 | 1.8756 | 1.8756 | 2.4658 | 2.4658 | 2.4753 | 2.4753 | 2.5206 | 2.5206 | H2 | 1.4324 | 2.4872 | 2.4872 | 3.4365 | 3.4365 | 2.8252 | 2.8252 | 2.7017 | 2.7017 | C3 | 1.8756 | 2.4872 | 2.8506 | 1.1067 | 3.1253 | 1.1060 | 3.8403 | 1.1063 | 2.9446 | C4 | 1.8756 | 2.4872 | 2.8506 | 3.1253 | 1.1067 | 3.8403 | 1.1060 | 2.9446 | 1.1063 | H5 | 2.4658 | 3.4365 | 1.1067 | 3.1253 | 2.9968 | 1.7870 | 4.1726 | 1.7994 | 3.3266 | H6 | 2.4658 | 3.4365 | 3.1253 | 1.1067 | 2.9968 | 4.1726 | 1.7870 | 3.3266 | 1.7994 | H7 | 2.4753 | 2.8252 | 1.1060 | 3.8403 | 1.7870 | 4.1726 | 4.7443 | 1.8014 | 3.9546 | H8 | 2.4753 | 2.8252 | 3.8403 | 1.1060 | 4.1726 | 1.7870 | 4.7443 | 3.9546 | 1.8014 | H9 | 2.5206 | 2.7017 | 1.1063 | 2.9446 | 1.7994 | 3.3266 | 1.8014 | 3.9546 | 2.6124 | H10 | 2.5206 | 2.7017 | 2.9446 | 1.1063 | 3.3266 | 1.7994 | 3.9546 | 1.8014 | 2.6124 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.793 | P1 | C3 | H7 | 109.514 | |
P1 | C3 | H9 | 112.851 | P1 | C4 | H6 | 108.793 | |
P1 | C4 | H8 | 109.514 | P1 | C4 | H10 | 112.851 | |
H2 | P1 | C3 | 96.590 | H2 | P1 | C4 | 96.590 | |
C3 | P1 | C4 | 98.913 | H5 | C3 | H7 | 107.724 | |
H5 | C3 | H9 | 108.801 | H6 | C4 | H8 | 107.724 | |
H6 | C4 | H10 | 108.801 | H7 | C3 | H9 | 109.027 | |
H8 | C4 | H10 | 109.027 |