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 | -152.329844 |
Energy at 298.15K | -152.334039 |
Nuclear repulsion energy | 69.437893 |
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' | 3635 | 3383 | 6.61 | |||
2 | A' | 3309 | 3079 | 10.72 | |||
3 | A' | 3267 | 3040 | 4.06 | |||
4 | A' | 3215 | 2991 | 5.11 | |||
5 | A' | 1751 | 1630 | 83.72 | |||
6 | A' | 1545 | 1437 | 14.90 | |||
7 | A' | 1425 | 1326 | 3.48 | |||
8 | A' | 1400 | 1303 | 8.97 | |||
9 | A' | 1130 | 1052 | 144.26 | |||
10 | A' | 981 | 913 | 46.82 | |||
11 | A' | 501 | 466 | 14.98 | |||
12 | A" | 1052 | 978 | 25.60 | |||
13 | A" | 924 | 859 | 95.97 | |||
14 | A" | 726 | 676 | 0.21 | |||
15 | A" | 458 | 426 | 167.34 |
A | B | C |
---|---|---|
2.00845 | 0.34095 | 0.29147 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.229 | -0.062 | 0.000 |
C2 | 0.000 | 0.446 | 0.000 |
O3 | -1.207 | -0.256 | 0.000 |
H4 | 1.422 | -1.129 | 0.000 |
H5 | 2.091 | 0.590 | 0.000 |
H6 | -0.193 | 1.510 | 0.000 |
H7 | -1.037 | -1.226 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3303 | 2.4446 | 1.0845 | 1.0804 | 2.1201 | 2.5480 | C2 | 1.3303 | 1.3966 | 2.1223 | 2.0959 | 1.0813 | 1.9673 | O3 | 2.4446 | 1.3966 | 2.7708 | 3.4051 | 2.0365 | 0.9844 | H4 | 1.0845 | 2.1223 | 2.7708 | 1.8447 | 3.0943 | 2.4614 | H5 | 1.0804 | 2.0959 | 3.4051 | 1.8447 | 2.4624 | 3.6169 | H6 | 2.1201 | 1.0813 | 2.0365 | 3.0943 | 2.4624 | 2.8628 | H7 | 2.5480 | 1.9673 | 0.9844 | 2.4614 | 3.6169 | 2.8628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.372 | C1 | C2 | H6 | 122.741 | |
C2 | C1 | H4 | 122.690 | C2 | C1 | H5 | 120.425 | |
C2 | O3 | H7 | 110.225 | O3 | C2 | H6 | 109.888 | |
H4 | C1 | H5 | 116.885 |