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 | -139.579685 |
Energy at 298.15K | -139.581868 |
HF Energy | -139.159599 |
Nuclear repulsion energy | 54.499954 |
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' | 3873 | 3705 | 145.85 | |||
2 | A' | 3200 | 3062 | 5.26 | |||
3 | A' | 1804 | 1726 | 325.53 | |||
4 | A' | 1364 | 1305 | 0.80 | |||
5 | A' | 1071 | 1025 | 148.95 | |||
6 | A' | 936 | 896 | 17.53 | |||
7 | A' | 643 | 615 | 68.19 | |||
8 | A' | 349 | 334 | 13.08 | |||
9 | A" | 3293 | 3150 | 0.01 | |||
10 | A" | 805 | 770 | 38.63 | |||
11 | A" | 632 | 604 | 82.55 | |||
12 | A" | 323 | 309 | 1.29 |
A | B | C |
---|---|---|
6.69659 | 0.26602 | 0.26189 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.402 | 0.000 |
B2 | 0.041 | -0.001 | 0.000 |
O3 | 0.041 | -1.332 | 0.000 |
H4 | 0.041 | 1.973 | 0.934 |
H5 | 0.041 | 1.973 | -0.934 |
H6 | -0.858 | -1.689 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4029 | 2.7341 | 1.0949 | 1.0949 | 3.2187 | B2 | 1.4029 | 1.3312 | 2.1840 | 2.1840 | 1.9121 | O3 | 2.7341 | 1.3312 | 3.4348 | 3.4348 | 0.9667 | H4 | 1.0949 | 2.1840 | 3.4348 | 1.8682 | 3.8846 | H5 | 1.0949 | 2.1840 | 3.4348 | 1.8682 | 3.8846 | H6 | 3.2187 | 1.9121 | 0.9667 | 3.8846 | 3.8846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.448 | |
B2 | C1 | H5 | 121.448 | B2 | O3 | H6 | 111.650 | |
H4 | C1 | H5 | 117.105 |