Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -153.480793 |
Energy at 298.15K | |
HF Energy | -152.970485 |
Nuclear repulsion energy | 69.696483 |
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' | 3185 | 3040 | 11.52 | |||
2 | A' | 3067 | 2927 | 4.30 | |||
3 | A' | 2969 | 2834 | 109.29 | |||
4 | A' | 1829 | 1746 | 144.65 | |||
5 | A' | 1497 | 1429 | 17.22 | |||
6 | A' | 1469 | 1402 | 10.30 | |||
7 | A' | 1421 | 1356 | 13.57 | |||
8 | A' | 1156 | 1103 | 22.76 | |||
9 | A' | 909 | 867 | 6.27 | |||
10 | A' | 520 | 497 | 13.74 | |||
11 | A" | 3136 | 2993 | 11.68 | |||
12 | A" | 1495 | 1426 | 9.45 | |||
13 | A" | 1156 | 1103 | 0.01 | |||
14 | A" | 793 | 757 | 0.13 | |||
15 | A" | 153 | 146 | 1.36 |
A | B | C |
---|---|---|
1.90146 | 0.33853 | 0.30356 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.464 | 0.000 |
C2 | -0.936 | -0.715 | 0.000 |
O3 | 1.205 | 0.379 | 0.000 |
H4 | -0.487 | 1.456 | 0.000 |
H5 | -0.373 | -1.647 | 0.000 |
H6 | -1.582 | -0.667 | 0.881 |
H7 | -1.582 | -0.667 | -0.881 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5051 | 1.2081 | 1.1058 | 2.1429 | 2.1344 | 2.1344 | C2 | 1.5051 | 2.4046 | 2.2172 | 1.0885 | 1.0932 | 1.0932 | O3 | 1.2081 | 2.4046 | 2.0061 | 2.5679 | 3.1042 | 3.1042 | H4 | 1.1058 | 2.2172 | 2.0061 | 3.1049 | 2.5461 | 2.5461 | H5 | 2.1429 | 1.0885 | 2.5679 | 3.1049 | 1.7876 | 1.7876 | H6 | 2.1344 | 1.0932 | 3.1042 | 2.5461 | 1.7876 | 1.7621 | H7 | 2.1344 | 1.0932 | 3.1042 | 2.5461 | 1.7876 | 1.7621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.397 | C1 | C2 | H6 | 109.447 | |
C1 | C2 | H7 | 109.447 | C2 | C1 | O3 | 124.446 | |
C2 | C1 | H4 | 115.400 | O3 | C1 | H4 | 120.154 | |
H5 | C2 | H6 | 110.043 | H5 | C2 | H7 | 110.043 | |
H6 | C2 | H7 | 107.407 |