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 | 2A2 |
hartrees | |
---|---|
Energy at 0K | -116.700169 |
Energy at 298.15K | -116.704459 |
HF Energy | -116.428147 |
Nuclear repulsion energy | 64.334431 |
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 | 3236 | 3054 | ||||
2 | A1 | 3138 | 2962 | ||||
3 | A1 | 3119 | 2944 | ||||
4 | A1 | 1560 | 1472 | ||||
5 | A1 | 1307 | 1234 | ||||
6 | A1 | 1061 | 1001 | ||||
7 | A1 | 438 | 414 | ||||
8 | A2 | 788 | 744 | ||||
9 | A2 | 566 | 534 | ||||
10 | B1 | 1023 | 966 | ||||
11 | B1 | 803 | 758 | ||||
12 | B1 | 545 | 514 | ||||
13 | B2 | 3233 | 3051 | ||||
14 | B2 | 3131 | 2955 | ||||
15 | B2 | 1529 | 1443 | ||||
16 | B2 | 1457 | 1375 | ||||
17 | B2 | 1180 | 1114 | ||||
18 | B2 | 964 | 909 |
A | B | C |
---|---|---|
1.79889 | 0.33825 | 0.28472 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.449 |
H2 | 0.000 | 0.000 | 1.546 |
C3 | 0.000 | 1.239 | -0.198 |
C4 | 0.000 | -1.239 | -0.198 |
H5 | 0.000 | 2.178 | 0.357 |
H6 | 0.000 | -2.178 | 0.357 |
H7 | 0.000 | 1.309 | -1.289 |
H8 | 0.000 | -1.309 | -1.289 |
C1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0971 | 1.3973 | 1.3973 | 2.1800 | 2.1800 | 2.1760 | 2.1760 | H2 | 1.0971 | 2.1390 | 2.1390 | 2.4816 | 2.4816 | 3.1229 | 3.1229 | C3 | 1.3973 | 2.1390 | 2.4773 | 1.0910 | 3.4615 | 1.0937 | 2.7716 | C4 | 1.3973 | 2.1390 | 2.4773 | 3.4615 | 1.0910 | 2.7716 | 1.0937 | H5 | 2.1800 | 2.4816 | 1.0910 | 3.4615 | 4.3562 | 1.8614 | 3.8561 | H6 | 2.1800 | 2.4816 | 3.4615 | 1.0910 | 4.3562 | 3.8561 | 1.8614 | H7 | 2.1760 | 3.1229 | 1.0937 | 2.7716 | 1.8614 | 3.8561 | 2.6181 | H8 | 2.1760 | 3.1229 | 2.7716 | 1.0937 | 3.8561 | 1.8614 | 2.6181 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.870 | C1 | C3 | H7 | 121.263 | |
C1 | C4 | H6 | 121.870 | C1 | C4 | H8 | 121.263 | |
H2 | C1 | C3 | 117.571 | H2 | C1 | C4 | 117.571 | |
C3 | C1 | C4 | 124.858 | H5 | C3 | H7 | 116.867 | |
H6 | C4 | H8 | 116.867 |