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 | -228.463474 |
Energy at 298.15K | -228.468319 |
HF Energy | -227.805798 |
Nuclear repulsion energy | 120.182400 |
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' | 3669 | 3503 | ||||
2 | A' | 3201 | 3056 | ||||
3 | A' | 3084 | 2945 | ||||
4 | A' | 1822 | 1740 | ||||
5 | A' | 1521 | 1452 | ||||
6 | A' | 1452 | 1387 | ||||
7 | A' | 1378 | 1315 | ||||
8 | A' | 1230 | 1174 | ||||
9 | A' | 1022 | 976 | ||||
10 | A' | 870 | 831 | ||||
11 | A' | 577 | 551 | ||||
12 | A' | 419 | 400 | ||||
13 | A" | 3162 | 3019 | ||||
14 | A" | 1521 | 1452 | ||||
15 | A" | 1089 | 1040 | ||||
16 | A" | 686 | 655 | ||||
17 | A" | 547 | 522 | ||||
18 | A" | 94 | 90 |
A | B | C |
---|---|---|
0.37038 | 0.31326 | 0.17530 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.076 | -0.901 | 0.000 |
C2 | 0.000 | 0.155 | 0.000 |
O3 | 0.172 | 1.365 | 0.000 |
H4 | 2.055 | -0.416 | 0.000 |
H5 | 0.970 | -1.539 | 0.886 |
H6 | 0.970 | -1.539 | -0.886 |
O7 | -1.244 | -0.411 | 0.000 |
H8 | -1.872 | 0.342 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5077 | 2.4396 | 1.0927 | 1.0964 | 1.0964 | 2.3714 | 3.1992 | C2 | 1.5077 | 1.2220 | 2.1330 | 2.1432 | 2.1432 | 1.3670 | 1.8812 | O3 | 2.4396 | 1.2220 | 2.5919 | 3.1386 | 3.1386 | 2.2714 | 2.2855 | H4 | 1.0927 | 2.1330 | 2.5919 | 1.7952 | 1.7952 | 3.2993 | 3.9995 | H5 | 1.0964 | 2.1432 | 3.1386 | 1.7952 | 1.7713 | 2.6377 | 3.5208 | H6 | 1.0964 | 2.1432 | 3.1386 | 1.7952 | 1.7713 | 2.6377 | 3.5208 | O7 | 2.3714 | 1.3670 | 2.2714 | 3.2993 | 2.6377 | 2.6377 | 0.9803 | H8 | 3.1992 | 1.8812 | 2.2855 | 3.9995 | 3.5208 | 3.5208 | 0.9803 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.378 | C1 | C2 | O7 | 111.069 | |
C2 | C1 | H4 | 109.182 | C2 | C1 | H5 | 109.766 | |
C2 | C1 | H6 | 109.766 | C2 | O7 | H8 | 105.350 | |
O3 | C2 | O7 | 122.553 | H4 | C1 | H5 | 110.179 | |
H4 | C1 | H6 | 110.179 | H5 | C1 | H6 | 107.755 |
Electronic state