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 | -151.704279 |
Energy at 298.15K | -151.707057 |
HF Energy | -151.450461 |
Nuclear repulsion energy | 63.105918 |
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' | 3325 | 3094 | 3.04 | |||
2 | A' | 3220 | 2996 | 2.16 | |||
3 | A' | 3089 | 2874 | 62.78 | |||
4 | A' | 1559 | 1451 | 10.53 | |||
5 | A' | 1503 | 1399 | 3.00 | |||
6 | A' | 1296 | 1206 | 14.28 | |||
7 | A' | 1045 | 973 | 11.01 | |||
8 | A' | 1037 | 965 | 4.92 | |||
9 | A' | 514 | 478 | 12.52 | |||
10 | A" | 1042 | 970 | 0.32 | |||
11 | A" | 841 | 782 | 53.70 | |||
12 | A" | 563 | 524 | 0.45 |
A | B | C |
---|---|---|
2.23919 | 0.37658 | 0.32236 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.426 | 0.000 |
H2 | 0.247 | 1.493 | 0.000 |
C3 | 1.081 | -0.471 | 0.000 |
O4 | -1.216 | 0.053 | 0.000 |
H5 | 2.102 | -0.113 | 0.000 |
H6 | 0.898 | -1.537 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.0948 | 1.4045 | 1.2724 | 2.1700 | 2.1591 | H2 | 1.0948 | 2.1332 | 2.0529 | 2.4535 | 3.0992 | C3 | 1.4045 | 2.1332 | 2.3562 | 1.0818 | 1.0821 | O4 | 1.2724 | 2.0529 | 2.3562 | 3.3224 | 2.6458 | H5 | 2.1700 | 2.4535 | 1.0818 | 3.3224 | 1.8647 | H6 | 2.1591 | 3.0992 | 1.0821 | 2.6458 | 1.8647 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.017 | C1 | C3 | H6 | 119.966 | |
H2 | C1 | C3 | 116.651 | H2 | C1 | O4 | 120.091 | |
C3 | C1 | O4 | 123.258 | H5 | C3 | H6 | 119.017 |