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 | -421.041387 |
Energy at 298.15K | -421.049133 |
HF Energy | -420.539366 |
Nuclear repulsion energy | 112.943640 |
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' | 3181 | 3181 | ||||
2 | A' | 3175 | 3175 | ||||
3 | A' | 3082 | 3082 | ||||
4 | A' | 2438 | 2438 | ||||
5 | A' | 1507 | 1507 | ||||
6 | A' | 1500 | 1500 | ||||
7 | A' | 1389 | 1389 | ||||
8 | A' | 1039 | 1039 | ||||
9 | A' | 991 | 991 | ||||
10 | A' | 731 | 731 | ||||
11 | A' | 677 | 677 | ||||
12 | A' | 260 | 260 | ||||
13 | A' | 186 | 186 | ||||
14 | A" | 3181 | 3181 | ||||
15 | A" | 3176 | 3176 | ||||
16 | A" | 3084 | 3084 | ||||
17 | A" | 1500 | 1500 | ||||
18 | A" | 1490 | 1490 | ||||
19 | A" | 1371 | 1371 | ||||
20 | A" | 1042 | 1042 | ||||
21 | A" | 858 | 858 | ||||
22 | A" | 732 | 732 | ||||
23 | A" | 718 | 718 | ||||
24 | A" | 166 | 166 |
A | B | C |
---|---|---|
0.52790 | 0.23274 | 0.17865 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.671 | 0.000 |
H2 | 1.350 | -0.945 | 0.000 |
C3 | -0.038 | 0.532 | 1.419 |
C4 | -0.038 | 0.532 | -1.419 |
H5 | -1.024 | 0.993 | 1.495 |
H6 | -1.024 | 0.993 | -1.495 |
H7 | 0.153 | 0.002 | 2.353 |
H8 | 0.153 | 0.002 | -2.353 |
H9 | 0.708 | 1.321 | 1.305 |
H10 | 0.708 | 1.321 | -1.305 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4143 | 1.8607 | 1.8607 | 2.4450 | 2.4450 | 2.4553 | 2.4553 | 2.4954 | 2.4954 | H2 | 1.4143 | 2.4739 | 2.4739 | 3.4096 | 3.4096 | 2.8051 | 2.8051 | 2.6918 | 2.6918 | C3 | 1.8607 | 2.4739 | 2.8380 | 1.0914 | 3.1109 | 1.0909 | 3.8142 | 1.0914 | 2.9320 | C4 | 1.8607 | 2.4739 | 2.8380 | 3.1109 | 1.0914 | 3.8142 | 1.0909 | 2.9320 | 1.0914 | H5 | 2.4450 | 3.4096 | 1.0914 | 3.1109 | 2.9903 | 1.7615 | 4.1446 | 1.7735 | 3.3088 | H6 | 2.4450 | 3.4096 | 3.1109 | 1.0914 | 2.9903 | 4.1446 | 1.7615 | 3.3088 | 1.7735 | H7 | 2.4553 | 2.8051 | 1.0909 | 3.8142 | 1.7615 | 4.1446 | 4.7068 | 1.7739 | 3.9279 | H8 | 2.4553 | 2.8051 | 3.8142 | 1.0909 | 4.1446 | 1.7615 | 4.7068 | 3.9279 | 1.7739 | H9 | 2.4954 | 2.6918 | 1.0914 | 2.9320 | 1.7735 | 3.3088 | 1.7739 | 3.9279 | 2.6094 | H10 | 2.4954 | 2.6918 | 2.9320 | 1.0914 | 3.3088 | 1.7735 | 3.9279 | 1.7739 | 2.6094 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.035 | P1 | C3 | H7 | 109.813 | |
P1 | C3 | H9 | 112.797 | P1 | C4 | H6 | 109.035 | |
P1 | C4 | H8 | 109.813 | P1 | C4 | H10 | 112.797 | |
H2 | P1 | C3 | 97.177 | H2 | P1 | C4 | 97.177 | |
C3 | P1 | C4 | 99.390 | H5 | C3 | H7 | 107.635 | |
H5 | C3 | H9 | 108.677 | H6 | C4 | H8 | 107.635 | |
H6 | C4 | H10 | 108.677 | H7 | C3 | H9 | 108.748 | |
H8 | C4 | H10 | 108.748 |