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 | -65.789128 |
Energy at 298.15K | -65.793078 |
HF Energy | -65.464522 |
Nuclear repulsion energy | 31.797028 |
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' | 3093 | 2957 | ||||
2 | A' | 2991 | 2859 | ||||
3 | A' | 2608 | 2494 | ||||
4 | A' | 1494 | 1428 | ||||
5 | A' | 1351 | 1291 | ||||
6 | A' | 1286 | 1229 | ||||
7 | A' | 1108 | 1060 | ||||
8 | A' | 977 | 934 | ||||
9 | A' | 556 | 532 | ||||
10 | A" | 3142 | 3004 | ||||
11 | A" | 2681 | 2563 | ||||
12 | A" | 1449 | 1385 | ||||
13 | A" | 1085 | 1037 | ||||
14 | A" | 693 | 662 | ||||
15 | A" | 160 | 152 |
A | B | C |
---|---|---|
3.20727 | 0.71630 | 0.65515 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.017 | -0.686 | 0.000 |
B2 | -0.017 | 0.874 | 0.000 |
H3 | 1.054 | -0.950 | 0.000 |
H4 | -0.447 | -1.140 | 0.895 |
H5 | -0.447 | -1.140 | -0.895 |
H6 | 0.016 | 1.488 | -1.024 |
H7 | 0.016 | 1.488 | 1.024 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5601 | 1.1038 | 1.0918 | 1.0918 | 2.4031 | 2.4031 | B2 | 1.5601 | 2.1154 | 2.2456 | 2.2456 | 1.1939 | 1.1939 | H3 | 1.1038 | 2.1154 | 1.7586 | 1.7586 | 2.8403 | 2.8403 | H4 | 1.0918 | 2.2456 | 1.7586 | 1.7900 | 3.2866 | 2.6716 | H5 | 1.0918 | 2.2456 | 1.7586 | 1.7900 | 2.6716 | 3.2866 | H6 | 2.4031 | 1.1939 | 2.8403 | 3.2866 | 2.6716 | 2.0471 | H7 | 2.4031 | 1.1939 | 2.8403 | 2.6716 | 3.2866 | 2.0471 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.936 | C1 | B2 | H7 | 120.936 | |
B2 | C1 | H3 | 103.816 | B2 | C1 | H4 | 114.573 | |
B2 | C1 | H5 | 114.573 | H3 | C1 | H4 | 106.444 | |
H3 | C1 | H5 | 106.444 | H4 | C1 | H5 | 110.122 | |
H6 | B2 | H7 | 118.025 |