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 | -170.405416 |
Energy at 298.15K | |
HF Energy | -170.004978 |
Nuclear repulsion energy | 101.616553 |
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 | 3033 | 15.92 | 57.29 | 0.73 | 0.84 |
2 | A' | 3103 | 2962 | 7.43 | 46.47 | 0.18 | 0.30 |
3 | A' | 3100 | 2960 | 10.20 | 118.45 | 0.02 | 0.04 |
4 | A' | 2146 | 2049 | 3.51 | 19.77 | 0.29 | 0.45 |
5 | A' | 1604 | 1532 | 5.95 | 14.48 | 0.74 | 0.85 |
6 | A' | 1576 | 1505 | 6.47 | 19.98 | 0.72 | 0.84 |
7 | A' | 1499 | 1431 | 3.38 | 2.80 | 0.75 | 0.86 |
8 | A' | 1414 | 1350 | 0.88 | 7.16 | 0.70 | 0.82 |
9 | A' | 1145 | 1093 | 6.29 | 2.06 | 0.21 | 0.35 |
10 | A' | 1002 | 957 | 0.36 | 6.92 | 0.43 | 0.61 |
11 | A' | 827 | 789 | 0.11 | 5.78 | 0.18 | 0.31 |
12 | A' | 569 | 543 | 1.75 | 1.64 | 0.34 | 0.50 |
13 | A' | 235 | 225 | 2.21 | 2.18 | 0.72 | 0.84 |
14 | A" | 3185 | 3041 | 15.39 | 22.37 | 0.75 | 0.86 |
15 | A" | 3142 | 3000 | 1.20 | 81.17 | 0.75 | 0.86 |
16 | A" | 1600 | 1528 | 7.23 | 22.95 | 0.75 | 0.86 |
17 | A" | 1366 | 1304 | 0.00 | 11.54 | 0.75 | 0.86 |
18 | A" | 1190 | 1136 | 0.78 | 0.24 | 0.75 | 0.86 |
19 | A" | 834 | 796 | 4.00 | 0.33 | 0.75 | 0.86 |
20 | A" | 429 | 410 | 0.03 | 2.91 | 0.75 | 0.86 |
21 | A" | 237 | 227 | 0.48 | 0.37 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.90835 | 0.15292 | 0.13766 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.534 | 0.560 | 0.000 |
C2 | 0.000 | 0.829 | 0.000 |
C3 | -0.775 | -0.426 | 0.000 |
N4 | -1.388 | -1.443 | 0.000 |
H5 | 2.072 | 1.513 | 0.000 |
H6 | 1.820 | -0.007 | 0.889 |
H7 | 1.820 | -0.007 | -0.889 |
H8 | -0.275 | 1.415 | 0.885 |
H9 | -0.275 | 1.415 | -0.885 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5570 | 2.5105 | 3.5429 | 1.0942 | 1.0932 | 1.0932 | 2.1872 | 2.1872 | C2 | 1.5570 | 1.4749 | 2.6625 | 2.1818 | 2.1912 | 2.1912 | 1.0961 | 1.0961 | C3 | 2.5105 | 1.4749 | 1.1877 | 3.4444 | 2.7744 | 2.7744 | 2.1027 | 2.1027 | N4 | 3.5429 | 2.6625 | 1.1877 | 4.5510 | 3.6252 | 3.6252 | 3.1921 | 3.1921 | H5 | 1.0942 | 2.1818 | 3.4444 | 4.5510 | 1.7797 | 1.7797 | 2.5098 | 2.5098 | H6 | 1.0932 | 2.1912 | 2.7744 | 3.6252 | 1.7797 | 1.7786 | 2.5318 | 3.0914 | H7 | 1.0932 | 2.1912 | 2.7744 | 3.6252 | 1.7797 | 1.7786 | 3.0914 | 2.5318 | H8 | 2.1872 | 1.0961 | 2.1027 | 3.1921 | 2.5098 | 2.5318 | 3.0914 | 1.7694 | H9 | 2.1872 | 1.0961 | 2.1027 | 3.1921 | 2.5098 | 3.0914 | 2.5318 | 1.7694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.766 | C1 | C2 | H8 | 109.827 | |
C1 | C2 | H9 | 109.827 | C2 | C1 | H5 | 109.523 | |
C2 | C1 | H6 | 110.312 | C2 | C1 | H7 | 110.312 | |
C2 | C3 | N4 | 179.404 | C3 | C2 | H8 | 108.846 | |
C3 | C2 | H9 | 108.846 | H5 | C1 | H6 | 108.896 | |
H5 | C1 | H7 | 108.896 | H6 | C1 | H7 | 108.868 | |
H8 | C2 | H9 | 107.628 |