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 | -187.656589 |
Energy at 298.15K | -187.661435 |
HF Energy | -187.008917 |
Nuclear repulsion energy | 103.126906 |
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' | 3543 | 3382 | 1.83 | |||
2 | A' | 3112 | 2970 | 11.51 | |||
3 | A' | 2350 | 2243 | 0.23 | |||
4 | A' | 1688 | 1611 | 25.59 | |||
5 | A' | 1499 | 1431 | 5.58 | |||
6 | A' | 1409 | 1345 | 16.37 | |||
7 | A' | 1138 | 1086 | 14.88 | |||
8 | A' | 966 | 922 | 146.30 | |||
9 | A' | 860 | 821 | 43.94 | |||
10 | A' | 568 | 543 | 11.66 | |||
11 | A' | 216 | 206 | 12.90 | |||
12 | A" | 3628 | 3463 | 3.90 | |||
13 | A" | 3157 | 3013 | 5.07 | |||
14 | A" | 1416 | 1351 | 0.10 | |||
15 | A" | 1214 | 1159 | 0.03 | |||
16 | A" | 915 | 873 | 0.66 | |||
17 | A" | 389 | 372 | 15.53 | |||
18 | A" | 275 | 263 | 49.84 |
A | B | C |
---|---|---|
1.01739 | 0.15797 | 0.14346 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.454 | 0.728 | 0.000 |
C2 | 0.000 | 0.829 | 0.000 |
C3 | 0.720 | -0.468 | 0.000 |
N4 | 1.251 | -1.495 | 0.000 |
H5 | -1.769 | 0.213 | 0.814 |
H6 | -1.769 | 0.213 | -0.814 |
H7 | 0.321 | 1.390 | 0.877 |
H8 | 0.321 | 1.390 | -0.877 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4575 | 2.4812 | 3.5013 | 1.0130 | 1.0130 | 2.0879 | 2.0879 | C2 | 1.4575 | 1.4828 | 2.6391 | 2.0423 | 2.0423 | 1.0902 | 1.0902 | C3 | 2.4812 | 1.4828 | 1.1566 | 2.7062 | 2.7062 | 2.0933 | 2.0933 | N4 | 3.5013 | 2.6391 | 1.1566 | 3.5641 | 3.5641 | 3.1563 | 3.1563 | H5 | 1.0130 | 2.0423 | 2.7062 | 3.5641 | 1.6274 | 2.3997 | 2.9350 | H6 | 1.0130 | 2.0423 | 2.7062 | 3.5641 | 1.6274 | 2.9350 | 2.3997 | H7 | 2.0879 | 1.0902 | 2.0933 | 3.1563 | 2.3997 | 2.9350 | 1.7547 | H8 | 2.0879 | 1.0902 | 2.0933 | 3.1563 | 2.9350 | 2.3997 | 1.7547 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.097 | N1 | C2 | H7 | 109.226 | |
N1 | C2 | H8 | 109.226 | C2 | N1 | H5 | 110.214 | |
C2 | N1 | H6 | 110.214 | C2 | C3 | N4 | 178.257 | |
C3 | C2 | H7 | 107.914 | C3 | C2 | H8 | 107.914 | |
H5 | N1 | H6 | 106.880 | H7 | C2 | H8 | 107.175 |