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 | -29.368103 |
Energy at 298.15K | -29.372119 |
Nuclear repulsion energy | 39.278693 |
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' | 3774 | 3583 | 31.42 | |||
2 | A' | 3311 | 3143 | 19.10 | |||
3 | A' | 3260 | 3095 | 5.85 | |||
4 | A' | 3203 | 3041 | 5.40 | |||
5 | A' | 1708 | 1622 | 141.57 | |||
6 | A' | 1455 | 1382 | 24.47 | |||
7 | A' | 1355 | 1286 | 3.39 | |||
8 | A' | 1302 | 1236 | 2.63 | |||
9 | A' | 1120 | 1064 | 207.35 | |||
10 | A' | 938 | 891 | 7.28 | |||
11 | A' | 472 | 448 | 13.59 | |||
12 | A" | 959 | 911 | 72.42 | |||
13 | A" | 703 | 667 | 37.20 | |||
14 | A" | 669 | 635 | 30.02 | |||
15 | A" | 451 | 428 | 136.15 |
A | B | C |
---|---|---|
1.93621 | 0.33814 | 0.28787 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.241 | -0.136 | 0.000 |
C2 | 0.000 | 0.455 | 0.000 |
O3 | -1.220 | -0.196 | 0.000 |
H4 | 1.370 | -1.224 | 0.000 |
H5 | 2.131 | 0.499 | 0.000 |
H6 | -0.143 | 1.539 | 0.000 |
H7 | -1.042 | -1.159 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3743 | 2.4613 | 1.0961 | 1.0935 | 2.1731 | 2.5009 | C2 | 1.3743 | 1.3829 | 2.1677 | 2.1311 | 1.0937 | 1.9207 | O3 | 2.4613 | 1.3829 | 2.7869 | 3.4220 | 2.0424 | 0.9787 | H4 | 1.0961 | 2.1677 | 2.7869 | 1.8838 | 3.1512 | 2.4130 | H5 | 1.0935 | 2.1311 | 3.4220 | 1.8838 | 2.5007 | 3.5794 | H6 | 2.1731 | 1.0937 | 2.0424 | 3.1512 | 2.5007 | 2.8435 | H7 | 2.5009 | 1.9207 | 0.9787 | 2.4130 | 3.5794 | 2.8435 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.422 | C1 | C2 | H6 | 123.013 | |
C2 | C1 | H4 | 122.279 | C2 | C1 | H5 | 119.005 | |
C2 | O3 | H7 | 107.605 | O3 | C2 | H6 | 110.565 | |
H4 | C1 | H5 | 118.716 |