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 | -152.495201 |
Energy at 298.15K | -152.497906 |
HF Energy | -152.236800 |
Nuclear repulsion energy | 63.057134 |
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' | 3329 | 3163 | 2.87 | |||
2 | A' | 3205 | 3045 | 4.30 | |||
3 | A' | 3051 | 2899 | 78.77 | |||
4 | A' | 1540 | 1463 | 9.99 | |||
5 | A' | 1491 | 1417 | 6.22 | |||
6 | A' | 1370 | 1302 | 4.37 | |||
7 | A' | 1102 | 1047 | 21.48 | |||
8 | A' | 1006 | 956 | 15.86 | |||
9 | A' | 519 | 493 | 17.17 | |||
10 | A" | 1050 | 998 | 0.11 | |||
11 | A" | 775 | 736 | 50.84 | |||
12 | A" | 476 | 452 | 1.64 |
A | B | C |
---|---|---|
2.21659 | 0.37526 | 0.32093 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.433 | 0.000 |
H2 | 0.279 | 1.499 | 0.000 |
C3 | 1.070 | -0.519 | 0.000 |
O4 | -1.206 | 0.100 | 0.000 |
H5 | 2.110 | -0.203 | 0.000 |
H6 | 0.840 | -1.581 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1021 | 1.4323 | 1.2515 | 2.2033 | 2.1818 | H2 | 1.1021 | 2.1675 | 2.0406 | 2.4996 | 3.1304 | C3 | 1.4323 | 2.1675 | 2.3594 | 1.0860 | 1.0865 | O4 | 1.2515 | 2.0406 | 2.3594 | 3.3298 | 2.6482 | H5 | 2.2033 | 2.4996 | 1.0860 | 3.3298 | 1.8732 | H6 | 2.1818 | 3.1304 | 1.0865 | 2.6482 | 1.8732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.458 | C1 | C3 | H6 | 119.405 | |
H2 | C1 | C3 | 116.975 | H2 | C1 | O4 | 120.094 | |
C3 | C1 | O4 | 122.931 | H5 | C3 | H6 | 119.137 |