Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -187.654006 |
Energy at 298.15K | -187.658757 |
HF Energy | -186.970825 |
Nuclear repulsion energy | 101.980004 |
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' | 3472 | 3372 | ||||
2 | A' | 3068 | 2980 | ||||
3 | A' | 2242 | 2177 | ||||
4 | A' | 1654 | 1607 | ||||
5 | A' | 1458 | 1416 | ||||
6 | A' | 1345 | 1306 | ||||
7 | A' | 1112 | 1080 | ||||
8 | A' | 937 | 910 | ||||
9 | A' | 838 | 814 | ||||
10 | A' | 548 | 533 | ||||
11 | A' | 205 | 199 | ||||
12 | A" | 3560 | 3458 | ||||
13 | A" | 3118 | 3028 | ||||
14 | A" | 1378 | 1338 | ||||
15 | A" | 1185 | 1151 | ||||
16 | A" | 884 | 858 | ||||
17 | A" | 372 | 362 | ||||
18 | A" | 258 | 250 |
A | B | C |
---|---|---|
0.99110 | 0.15489 | 0.14052 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.466 | 0.737 | 0.000 |
C2 | 0.000 | 0.841 | 0.000 |
C3 | 0.727 | -0.467 | 0.000 |
N4 | 1.258 | -1.520 | 0.000 |
H5 | -1.774 | 0.206 | 0.817 |
H6 | -1.774 | 0.206 | -0.817 |
H7 | 0.321 | 1.410 | 0.888 |
H8 | 0.321 | 1.410 | -0.888 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4696 | 2.5021 | 3.5373 | 1.0225 | 1.0225 | 2.1057 | 2.1057 | C2 | 1.4696 | 1.4970 | 2.6751 | 2.0543 | 2.0543 | 1.1025 | 1.1025 | C3 | 2.5021 | 1.4970 | 1.1786 | 2.7163 | 2.7163 | 2.1164 | 2.1164 | N4 | 3.5373 | 2.6751 | 1.1786 | 3.5832 | 3.5832 | 3.2017 | 3.2017 | H5 | 1.0225 | 2.0543 | 2.7163 | 3.5832 | 1.6345 | 2.4176 | 2.9578 | H6 | 1.0225 | 2.0543 | 2.7163 | 3.5832 | 1.6345 | 2.9578 | 2.4176 | H7 | 2.1057 | 1.1025 | 2.1164 | 3.2017 | 2.4176 | 2.9578 | 1.7766 | H8 | 2.1057 | 1.1025 | 2.1164 | 3.2017 | 2.9578 | 2.4176 | 1.7766 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.000 | N1 | C2 | H7 | 109.065 | |
N1 | C2 | H8 | 109.065 | C2 | N1 | H5 | 109.735 | |
C2 | N1 | H6 | 109.735 | C2 | C3 | N4 | 177.708 | |
C3 | C2 | H7 | 108.046 | C3 | C2 | H8 | 108.046 | |
H5 | N1 | H6 | 106.117 | H7 | C2 | H8 | 107.356 |