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 | -169.593268 |
Energy at 298.15K | -169.597270 |
HF Energy | -168.981149 |
Nuclear repulsion energy | 71.132623 |
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' | 3961 | 3961 | 90.62 | |||
2 | A' | 3604 | 3604 | 10.15 | |||
3 | A' | 3122 | 3122 | 39.52 | |||
4 | A' | 1809 | 1809 | 189.39 | |||
5 | A' | 1459 | 1459 | 16.53 | |||
6 | A' | 1370 | 1370 | 169.08 | |||
7 | A' | 1225 | 1225 | 39.07 | |||
8 | A' | 1093 | 1093 | 201.78 | |||
9 | A' | 628 | 628 | 1.03 | |||
10 | A" | 1068 | 1068 | 3.43 | |||
11 | A" | 850 | 850 | 58.82 | |||
12 | A" | 380 | 380 | 70.87 |
A | B | C |
---|---|---|
2.66785 | 0.37294 | 0.32720 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.372 | 0.000 |
O2 | -1.000 | -0.532 | 0.000 |
N3 | 1.195 | -0.015 | 0.000 |
H4 | -0.329 | 1.411 | 0.000 |
H5 | -1.838 | -0.075 | 0.000 |
H6 | 1.806 | 0.790 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3485 | 1.2557 | 1.0896 | 1.8915 | 1.8541 | O2 | 1.3485 | 2.2549 | 2.0558 | 0.9542 | 3.1025 | N3 | 1.2557 | 2.2549 | 2.0867 | 3.0330 | 1.0110 | H4 | 1.0896 | 2.0558 | 2.0867 | 2.1177 | 2.2240 | H5 | 1.8915 | 0.9542 | 3.0330 | 2.1177 | 3.7456 | H6 | 1.8541 | 3.1025 | 1.0110 | 2.2240 | 3.7456 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.254 | C1 | N3 | H6 | 109.296 | |
O2 | C1 | N3 | 119.924 | O2 | C1 | H4 | 114.542 | |
N3 | C1 | H4 | 125.534 |