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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -229.839957 |
Energy at 298.15K | |
HF Energy | -229.264916 |
Nuclear repulsion energy | 205.705439 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3271 | 3271 | 4.78 | |||
2 | A1 | 3199 | 3199 | 19.67 | |||
3 | A1 | 1611 | 1611 | 0.07 | |||
4 | A1 | 1183 | 1183 | 3.85 | |||
5 | A1 | 1074 | 1074 | 3.55 | |||
6 | A1 | 936 | 936 | 15.64 | |||
7 | A1 | 824 | 824 | 29.87 | |||
8 | A1 | 815 | 815 | 40.63 | |||
9 | A1 | 393 | 393 | 4.09 | |||
10 | A2 | 3231 | 3231 | 0.00 | |||
11 | A2 | 1313 | 1313 | 0.00 | |||
12 | A2 | 1251 | 1251 | 0.00 | |||
13 | A2 | 923 | 923 | 0.00 | |||
14 | A2 | 904 | 904 | 0.00 | |||
15 | A2 | 803 | 803 | 0.00 | |||
16 | A2 | 347 | 347 | 0.00 | |||
17 | B1 | 3267 | 3267 | 31.13 | |||
18 | B1 | 1586 | 1586 | 4.63 | |||
19 | B1 | 1252 | 1252 | 0.45 | |||
20 | B1 | 1129 | 1129 | 0.01 | |||
21 | B1 | 973 | 973 | 2.67 | |||
22 | B1 | 744 | 744 | 56.52 | |||
23 | B2 | 3233 | 3233 | 18.19 | |||
24 | B2 | 3190 | 3190 | 7.58 | |||
25 | B2 | 1328 | 1328 | 30.58 | |||
26 | B2 | 1168 | 1168 | 11.52 | |||
27 | B2 | 976 | 976 | 6.19 | |||
28 | B2 | 922 | 922 | 0.79 | |||
29 | B2 | 830 | 830 | 5.27 | |||
30 | B2 | 496 | 496 | 5.29 |
A | B | C |
---|---|---|
0.24837 | 0.14619 | 0.11455 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.815 | 0.561 |
C2 | 0.000 | -0.815 | 0.561 |
H3 | 0.000 | 1.392 | 1.484 |
H4 | 0.000 | -1.392 | 1.484 |
C5 | -1.308 | 0.675 | -0.279 |
C6 | 1.308 | 0.675 | -0.279 |
C7 | 1.308 | -0.675 | -0.279 |
C8 | -1.308 | -0.675 | -0.279 |
H9 | -1.937 | 1.418 | -0.751 |
H10 | 1.937 | 1.418 | -0.751 |
H11 | 1.937 | -1.418 | -0.751 |
H12 | -1.937 | -1.418 | -0.751 |
C1 | C2 | H3 | H4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.6308 | 1.0878 | 2.3922 | 1.5613 | 1.5613 | 2.1541 | 2.1541 | 2.4165 | 2.4165 | 3.2350 | 3.2350 | C2 | 1.6308 | 2.3922 | 1.0878 | 2.1541 | 2.1541 | 1.5613 | 1.5613 | 3.2350 | 3.2350 | 2.4165 | 2.4165 | H3 | 1.0878 | 2.3922 | 2.7836 | 2.3092 | 2.3092 | 3.0153 | 3.0153 | 2.9578 | 2.9578 | 4.0798 | 4.0798 | H4 | 2.3922 | 1.0878 | 2.7836 | 3.0153 | 3.0153 | 2.3092 | 2.3092 | 4.0798 | 4.0798 | 2.9578 | 2.9578 | C5 | 1.5613 | 2.1541 | 2.3092 | 3.0153 | 2.6167 | 2.9448 | 1.3507 | 1.0819 | 3.3631 | 3.8912 | 2.2365 | C6 | 1.5613 | 2.1541 | 2.3092 | 3.0153 | 2.6167 | 1.3507 | 2.9448 | 3.3631 | 1.0819 | 2.2365 | 3.8912 | C7 | 2.1541 | 1.5613 | 3.0153 | 2.3092 | 2.9448 | 1.3507 | 2.6167 | 3.8912 | 2.2365 | 1.0819 | 3.3631 | C8 | 2.1541 | 1.5613 | 3.0153 | 2.3092 | 1.3507 | 2.9448 | 2.6167 | 2.2365 | 3.8912 | 3.3631 | 1.0819 | H9 | 2.4165 | 3.2350 | 2.9578 | 4.0798 | 1.0819 | 3.3631 | 3.8912 | 2.2365 | 3.8749 | 4.8023 | 2.8367 | H10 | 2.4165 | 3.2350 | 2.9578 | 4.0798 | 3.3631 | 1.0819 | 2.2365 | 3.8912 | 3.8749 | 2.8367 | 4.8023 | H11 | 3.2350 | 2.4165 | 4.0798 | 2.9578 | 3.8912 | 2.2365 | 1.0819 | 3.3631 | 4.8023 | 2.8367 | 3.8749 | H12 | 3.2350 | 2.4165 | 4.0798 | 2.9578 | 2.2365 | 3.8912 | 3.3631 | 1.0819 | 2.8367 | 4.8023 | 3.8749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.998 | C1 | C2 | H7 | 84.852 | |
C1 | C2 | H8 | 84.852 | C1 | C5 | H8 | 95.148 | |
C1 | C5 | H9 | 131.332 | C1 | C6 | H7 | 95.148 | |
C1 | C6 | H10 | 131.332 | C2 | C1 | C3 | 121.998 | |
C2 | C1 | C5 | 84.852 | C2 | C1 | C6 | 84.852 | |
C2 | H7 | C6 | 95.148 | C2 | H7 | H11 | 131.332 | |
C2 | H8 | C5 | 95.148 | C2 | H8 | H12 | 131.332 | |
C3 | C1 | C5 | 120.264 | C3 | C1 | C6 | 120.264 | |
C4 | C2 | H7 | 120.264 | C4 | C2 | H8 | 120.264 | |
C5 | C1 | C6 | 113.863 | C5 | H8 | H12 | 133.374 | |
C6 | H7 | H11 | 133.374 | H7 | C6 | H10 | 133.374 | |
H8 | C5 | H9 | 133.374 |