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 | -51.992858 |
Energy at 298.15K | -51.995789 |
HF Energy | -51.906898 |
Nuclear repulsion energy | 24.948457 |
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 | 2855 | 2729 | 0.05 | |||
2 | A1 | 2133 | 2039 | 15.10 | |||
3 | A1 | 1368 | 1308 | 2.63 | |||
4 | A1 | 1128 | 1079 | 2.18 | |||
5 | A1 | 737 | 704 | 3.46 | |||
6 | A2 | 1307 | 1250 | 0.00 | |||
7 | A2 | 676 | 646 | 0.00 | |||
8 | B1 | 2131 | 2037 | 44.37 | |||
9 | B1 | 807 | 771 | 2.04 | |||
10 | B2 | 2814 | 2690 | 35.30 | |||
11 | B2 | 1377 | 1316 | 198.19 | |||
12 | B2 | 558 | 533 | 32.04 |
A | B | C |
---|---|---|
6.80481 | 0.85432 | 0.82262 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.728 | -0.114 |
B2 | 0.000 | -0.728 | -0.114 |
H3 | 0.896 | 0.000 | 0.565 |
H4 | -0.896 | 0.000 | 0.565 |
H5 | 0.000 | 1.890 | 0.003 |
H6 | 0.000 | -1.890 | 0.003 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4563 | 1.3396 | 1.3396 | 1.1676 | 2.6207 | B2 | 1.4563 | 1.3396 | 1.3396 | 2.6207 | 1.1676 | H3 | 1.3396 | 1.3396 | 1.7924 | 2.1658 | 2.1658 | H4 | 1.3396 | 1.3396 | 1.7924 | 2.1658 | 2.1658 | H5 | 1.1676 | 2.6207 | 2.1658 | 2.1658 | 3.7798 | H6 | 2.6207 | 1.1676 | 2.1658 | 2.1658 | 3.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 57.074 | B1 | B2 | H4 | 57.074 | |
B1 | B2 | H6 | 174.245 | B1 | H3 | B2 | 65.851 | |
B1 | H4 | B2 | 65.851 | B2 | B1 | H3 | 57.074 | |
B2 | B1 | H4 | 57.074 | B2 | B1 | H5 | 174.245 | |
H3 | B1 | H4 | 83.977 | H3 | B1 | H5 | 119.339 | |
H3 | B2 | H4 | 83.977 | H3 | B2 | H6 | 119.339 | |
H4 | B1 | H5 | 119.339 | H4 | B2 | H6 | 119.339 |