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 Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.480279 |
Energy at 298.15K | |
HF Energy | -243.699483 |
Nuclear repulsion energy | 123.686625 |
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' | 3176 | 3105 | ||||
2 | A' | 3071 | 3003 | ||||
3 | A' | 1463 | 1430 | ||||
4 | A' | 1408 | 1377 | ||||
5 | A' | 1392 | 1361 | ||||
6 | A' | 1125 | 1100 | ||||
7 | A' | 918 | 897 | ||||
8 | A' | 656 | 641 | ||||
9 | A' | 591 | 578 | ||||
10 | A" | 3205 | 3134 | ||||
11 | A" | 1594 | 1558 | ||||
12 | A" | 1451 | 1419 | ||||
13 | A" | 1098 | 1074 | ||||
14 | A" | 472 | 462 | ||||
15 | A" | 27 | 26 |
A | B | C |
---|---|---|
0.40086 | 0.34683 | 0.19293 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.001 | -1.333 | 0.000 |
N2 | -0.010 | 0.172 | 0.000 |
H3 | 1.060 | -1.638 | 0.000 |
H4 | -0.502 | -1.670 | 0.917 |
H5 | -0.502 | -1.670 | -0.917 |
O6 | 0.001 | 0.736 | -1.100 |
O7 | 0.001 | 0.736 | 1.100 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5043 | 1.1018 | 1.0984 | 1.0984 | 2.3428 | 2.3428 | N2 | 1.5043 | 2.1021 | 2.1146 | 2.1146 | 1.2364 | 1.2364 | H3 | 1.1018 | 2.1021 | 1.8109 | 1.8109 | 2.8222 | 2.8222 | H4 | 1.0984 | 2.1146 | 1.8109 | 1.8332 | 3.1789 | 2.4641 | H5 | 1.0984 | 2.1146 | 1.8109 | 1.8332 | 2.4641 | 3.1789 | O6 | 2.3428 | 1.2364 | 2.8222 | 3.1789 | 2.4641 | 2.2003 | O7 | 2.3428 | 1.2364 | 2.8222 | 2.4641 | 3.1789 | 2.2003 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.141 | C1 | N2 | O7 | 117.141 | |
N2 | C1 | H3 | 106.504 | N2 | C1 | H4 | 107.654 | |
N2 | C1 | H5 | 107.654 | H3 | C1 | H4 | 110.789 | |
H3 | C1 | H5 | 110.789 | H4 | C1 | H5 | 113.130 | |
O6 | N2 | O7 | 125.697 |