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 | -65.744272 |
Energy at 298.15K | -65.748247 |
HF Energy | -65.459591 |
Nuclear repulsion energy | 31.796114 |
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' | 3146 | 2984 | 11.94 | |||
2 | A' | 3035 | 2879 | 2.45 | |||
3 | A' | 2611 | 2476 | 109.08 | |||
4 | A' | 1499 | 1422 | 3.34 | |||
5 | A' | 1344 | 1275 | 80.78 | |||
6 | A' | 1277 | 1211 | 18.65 | |||
7 | A' | 1107 | 1050 | 72.26 | |||
8 | A' | 984 | 934 | 11.51 | |||
9 | A' | 555 | 527 | 0.93 | |||
10 | A" | 3202 | 3037 | 13.02 | |||
11 | A" | 2686 | 2548 | 158.03 | |||
12 | A" | 1453 | 1378 | 4.27 | |||
13 | A" | 1083 | 1027 | 20.17 | |||
14 | A" | 693 | 658 | 1.35 | |||
15 | A" | 176 | 167 | 1.33 |
A | B | C |
---|---|---|
3.20318 | 0.71685 | 0.65506 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.019 | -0.686 | 0.000 |
B2 | -0.019 | 0.874 | 0.000 |
H3 | 1.056 | -0.938 | 0.000 |
H4 | -0.441 | -1.143 | 0.897 |
H5 | -0.441 | -1.143 | -0.897 |
H6 | 0.017 | 1.487 | -1.025 |
H7 | 0.017 | 1.487 | 1.025 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5603 | 1.1042 | 1.0913 | 1.0913 | 2.4032 | 2.4032 | B2 | 1.5603 | 2.1072 | 2.2476 | 2.2476 | 1.1951 | 1.1951 | H3 | 1.1042 | 2.1072 | 1.7568 | 1.7568 | 2.8309 | 2.8309 | H4 | 1.0913 | 2.2476 | 1.7568 | 1.7937 | 3.2897 | 2.6728 | H5 | 1.0913 | 2.2476 | 1.7568 | 1.7937 | 2.6728 | 3.2897 | H6 | 2.4032 | 1.1951 | 2.8309 | 3.2897 | 2.6728 | 2.0508 | H7 | 2.4032 | 1.1951 | 2.8309 | 2.6728 | 3.2897 | 2.0508 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.853 | C1 | B2 | H7 | 120.853 | |
B2 | C1 | H3 | 103.198 | B2 | C1 | H4 | 114.760 | |
B2 | C1 | H5 | 114.760 | H3 | C1 | H4 | 106.290 | |
H3 | C1 | H5 | 106.290 | H4 | C1 | H5 | 110.530 | |
H6 | B2 | H7 | 118.180 |