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 | -64.753221 |
Energy at 298.15K | -64.757146 |
HF Energy | -64.666599 |
Nuclear repulsion energy | 31.626490 |
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' | 3510 | 3060 | 2.44 | |||
2 | A' | 3354 | 2924 | 2.61 | |||
3 | A' | 3041 | 2652 | 15.81 | |||
4 | A' | 1734 | 1512 | 0.87 | |||
5 | A' | 1584 | 1381 | 22.56 | |||
6 | A' | 1470 | 1282 | 54.45 | |||
7 | A' | 1227 | 1070 | 111.63 | |||
8 | A' | 1073 | 935 | 11.67 | |||
9 | A' | 742 | 647 | 0.99 | |||
10 | A" | 3562 | 3105 | 1.28 | |||
11 | A" | 3184 | 2776 | 18.99 | |||
12 | A" | 1713 | 1494 | 1.50 | |||
13 | A" | 1229 | 1071 | 21.57 | |||
14 | A" | 794 | 692 | 0.86 | |||
15 | A" | 107 | 93 | 1.41 |
A | B | C |
---|---|---|
3.21155 | 0.70204 | 0.64522 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.011 | -0.692 | 0.000 |
B2 | -0.011 | 0.888 | 0.000 |
H3 | 1.050 | -1.010 | 0.000 |
H4 | -0.475 | -1.130 | 0.897 |
H5 | -0.475 | -1.130 | -0.897 |
H6 | 0.012 | 1.490 | -1.011 |
H7 | 0.012 | 1.490 | 1.011 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5797 | 1.1075 | 1.1008 | 1.1008 | 2.4043 | 2.4043 | B2 | 1.5797 | 2.1740 | 2.2563 | 2.2563 | 1.1766 | 1.1766 | H3 | 1.1075 | 2.1740 | 1.7730 | 1.7730 | 2.8888 | 2.8888 | H4 | 1.1008 | 2.2563 | 1.7730 | 1.7943 | 3.2770 | 2.6667 | H5 | 1.1008 | 2.2563 | 1.7730 | 1.7943 | 2.6667 | 3.2770 | H6 | 2.4043 | 1.1766 | 2.8888 | 3.2770 | 2.6667 | 2.0216 | H7 | 2.4043 | 1.1766 | 2.8888 | 2.6667 | 3.2770 | 2.0216 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.760 | C1 | B2 | H7 | 120.760 | |
B2 | C1 | H3 | 106.681 | B2 | C1 | H4 | 113.452 | |
B2 | C1 | H5 | 113.452 | H3 | C1 | H4 | 106.811 | |
H3 | C1 | H5 | 106.811 | H4 | C1 | H5 | 109.175 | |
H6 | B2 | H7 | 118.430 |