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 H all up | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.686525 |
Energy at 298.15K | -169.690528 |
HF Energy | -168.971943 |
Nuclear repulsion energy | 70.866652 |
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' | 3883 | 3883 | ||||
2 | A' | 3551 | 3551 | ||||
3 | A' | 3081 | 3081 | ||||
4 | A' | 1744 | 1744 | ||||
5 | A' | 1421 | 1421 | ||||
6 | A' | 1339 | 1339 | ||||
7 | A' | 1194 | 1194 | ||||
8 | A' | 1065 | 1065 | ||||
9 | A' | 613 | 613 | ||||
10 | A" | 1031 | 1031 | ||||
11 | A" | 834 | 834 | ||||
12 | A" | 407 | 407 |
A | B | C |
---|---|---|
2.62855 | 0.37123 | 0.32529 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.377 | 0.000 |
O2 | -1.005 | -0.527 | 0.000 |
N3 | 1.198 | -0.025 | 0.000 |
H4 | -0.328 | 1.419 | 0.000 |
H5 | -1.845 | -0.065 | 0.000 |
H6 | 1.825 | 0.774 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3513 | 1.2633 | 1.0928 | 1.8976 | 1.8680 | O2 | 1.3513 | 2.2591 | 2.0605 | 0.9592 | 3.1146 | N3 | 1.2633 | 2.2591 | 2.1004 | 3.0435 | 1.0156 | H4 | 1.0928 | 2.0605 | 2.1004 | 2.1230 | 2.2475 | H5 | 1.8976 | 0.9592 | 3.0435 | 2.1230 | 3.7654 | H6 | 1.8680 | 3.1146 | 1.0156 | 2.2475 | 3.7654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.252 | C1 | N3 | H6 | 109.628 | |
O2 | C1 | N3 | 119.505 | O2 | C1 | H4 | 114.520 | |
N3 | C1 | H4 | 125.975 |