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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -151.752228 |
Energy at 298.15K | -151.754441 |
HF Energy | -151.434607 |
Nuclear repulsion energy | 61.314564 |
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' | 779 | 749 | 10.66 | |||
2 | A' | 437 | 420 | 4.74 | |||
3 | A" | 3119 | 2997 | 4.19 | |||
4 | A" | 1546 | 1486 | 11.93 | |||
5 | A" | 1009 | 970 | 0.35 | |||
6 | A" | 105 | 101 | 0.91 | |||
7 | A' | 3111 | 2990 | 7.91 | |||
8 | A' | 3032 | 2914 | 5.67 | |||
9 | A' | 1553 | 1493 | 18.28 | |||
10 | A' | 1497 | 1439 | 5.21 | |||
11 | A' | 1407 | 1352 | 3.15 | |||
12 | A' | 1070 | 1028 | 13.24 |
A | B | C |
---|---|---|
2.77098 | 0.31215 | 0.29631 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.006 | -0.673 | 0.000 |
C2 | 0.000 | 0.499 | 0.000 |
O3 | 1.226 | 0.482 | 0.000 |
H4 | -0.483 | -1.639 | 0.000 |
H5 | -1.642 | -0.588 | 0.890 |
H6 | -1.642 | -0.588 | -0.890 |
C1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5448 | 2.5130 | 1.0992 | 1.0976 | 1.0976 | C2 | 1.5448 | 1.2259 | 2.1924 | 2.1616 | 2.1616 | O3 | 2.5130 | 1.2259 | 2.7236 | 3.1880 | 3.1880 | H4 | 1.0992 | 2.1924 | 2.7236 | 1.8007 | 1.8007 | H5 | 1.0976 | 2.1616 | 3.1880 | 1.8007 | 1.7809 | H6 | 1.0976 | 2.1616 | 3.1880 | 1.8007 | 1.7809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 129.826 | C2 | C1 | H4 | 110.908 | |
C2 | C1 | H5 | 108.596 | C2 | C1 | H6 | 108.596 | |
H4 | C1 | H5 | 110.116 | H4 | C1 | H6 | 110.116 | |
H5 | C1 | H6 | 108.447 |
Electronic state