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 | -381.807735 |
Energy at 298.15K | -381.813345 |
HF Energy | -381.512533 |
Nuclear repulsion energy | 59.725677 |
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 | 3124 | 3007 | ||||
2 | A | 3035 | 2922 | ||||
3 | A | 2323 | 2236 | ||||
4 | A | 1498 | 1442 | ||||
5 | A | 1382 | 1330 | ||||
6 | A | 1129 | 1087 | ||||
7 | A | 1021 | 983 | ||||
8 | A | 753 | 725 | ||||
9 | A | 694 | 668 | ||||
10 | A | 3114 | 2998 | ||||
11 | A | 2329 | 2242 | ||||
12 | A | 1502 | 1446 | ||||
13 | A | 1055 | 1015 | ||||
14 | A | 704 | 678 | ||||
15 | A | 228 | 220 |
A | B | C |
---|---|---|
2.38041 | 0.38977 | 0.38557 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.071 | 1.189 | 0.000 |
P2 | 0.071 | -0.677 | 0.000 |
H3 | -0.932 | 1.628 | 0.000 |
H4 | 0.610 | 1.551 | 0.883 |
H5 | 0.610 | 1.551 | -0.883 |
H6 | -0.886 | -0.857 | -1.046 |
H7 | -0.886 | -0.857 | 1.046 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8661 | 1.0943 | 1.0960 | 1.0960 | 2.4890 | 2.4890 | P2 | 1.8661 | 2.5134 | 2.4559 | 2.4559 | 1.4285 | 1.4285 | H3 | 1.0943 | 2.5134 | 1.7783 | 1.7783 | 2.6964 | 2.6964 | H4 | 1.0960 | 2.4559 | 1.7783 | 1.7668 | 3.4283 | 2.8388 | H5 | 1.0960 | 2.4559 | 1.7783 | 1.7668 | 2.8388 | 3.4283 | H6 | 2.4890 | 1.4285 | 2.6964 | 3.4283 | 2.8388 | 2.0911 | H7 | 2.4890 | 1.4285 | 2.6964 | 2.8388 | 3.4283 | 2.0911 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.245 | C1 | P2 | H7 | 97.245 | |
P2 | C1 | H3 | 113.639 | P2 | C1 | H4 | 109.244 | |
P2 | C1 | H5 | 109.244 | H3 | C1 | H4 | 108.557 | |
H3 | C1 | H5 | 108.557 | H4 | C1 | H5 | 107.415 | |
H6 | P2 | H7 | 94.092 |
Electronic state