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 | -139.589840 |
Energy at 298.15K | -139.592011 |
HF Energy | -139.159518 |
Nuclear repulsion energy | 54.470136 |
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' | 3851 | 3851 | 139.92 | |||
2 | A' | 3199 | 3199 | 4.51 | |||
3 | A' | 1795 | 1795 | 312.92 | |||
4 | A' | 1363 | 1363 | 1.07 | |||
5 | A' | 1067 | 1067 | 145.95 | |||
6 | A' | 931 | 931 | 16.78 | |||
7 | A' | 639 | 639 | 67.68 | |||
8 | A' | 342 | 342 | 12.92 | |||
9 | A" | 3291 | 3291 | 0.00 | |||
10 | A" | 804 | 804 | 37.35 | |||
11 | A" | 633 | 633 | 81.55 | |||
12 | A" | 322 | 322 | 1.15 |
A | B | C |
---|---|---|
6.69565 | 0.26567 | 0.26156 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.403 | 0.000 |
B2 | 0.041 | -0.001 | 0.000 |
O3 | 0.041 | -1.334 | 0.000 |
H4 | 0.041 | 1.974 | 0.934 |
H5 | 0.041 | 1.974 | -0.934 |
H6 | -0.859 | -1.689 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4037 | 2.7361 | 1.0943 | 1.0943 | 3.2197 | B2 | 1.4037 | 1.3324 | 2.1843 | 2.1843 | 1.9126 | O3 | 2.7361 | 1.3324 | 3.4363 | 3.4363 | 0.9674 | H4 | 1.0943 | 2.1843 | 3.4363 | 1.8672 | 3.8851 | H5 | 1.0943 | 2.1843 | 3.4363 | 1.8672 | 3.8851 | H6 | 3.2197 | 1.9126 | 0.9674 | 3.8851 | 3.8851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.449 | |
B2 | C1 | H5 | 121.449 | B2 | O3 | H6 | 111.546 | |
H4 | C1 | H5 | 117.103 |