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 | -187.269133 |
Energy at 298.15K | -187.273784 |
HF Energy | -186.849026 |
Nuclear repulsion energy | 101.207492 |
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' | 3561 | 3383 | 3.04 | |||
2 | A' | 3091 | 2937 | 14.62 | |||
3 | A' | 2083 | 1979 | 9.58 | |||
4 | A' | 1754 | 1666 | 29.13 | |||
5 | A' | 1544 | 1467 | 7.72 | |||
6 | A' | 1413 | 1343 | 4.21 | |||
7 | A' | 1112 | 1057 | 22.28 | |||
8 | A' | 877 | 834 | 66.86 | |||
9 | A' | 715 | 679 | 267.45 | |||
10 | A' | 543 | 516 | 31.89 | |||
11 | A' | 186 | 176 | 8.81 | |||
12 | A" | 3685 | 3501 | 6.64 | |||
13 | A" | 3142 | 2985 | 7.66 | |||
14 | A" | 1411 | 1341 | 0.10 | |||
15 | A" | 1227 | 1166 | 0.65 | |||
16 | A" | 909 | 863 | 0.02 | |||
17 | A" | 379 | 360 | 40.83 | |||
18 | A" | 249 | 236 | 32.74 |
A | B | C |
---|---|---|
0.98441 | 0.15177 | 0.13795 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.467 | 0.725 | 0.000 |
C2 | 0.000 | 0.839 | 0.000 |
C3 | 0.744 | -0.463 | 0.000 |
N4 | 1.273 | -1.543 | 0.000 |
H5 | -1.858 | 0.317 | 0.843 |
H6 | -1.858 | 0.317 | -0.843 |
H7 | 0.304 | 1.417 | 0.882 |
H8 | 0.304 | 1.417 | -0.882 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4713 | 2.5104 | 3.5569 | 1.0151 | 1.0151 | 2.0956 | 2.0956 | C2 | 1.4713 | 1.4998 | 2.7003 | 2.1061 | 2.1061 | 1.0975 | 1.0975 | C3 | 2.5104 | 1.4998 | 1.2019 | 2.8446 | 2.8446 | 2.1234 | 2.1234 | N4 | 3.5569 | 2.7003 | 1.2019 | 3.7382 | 3.7382 | 3.2371 | 3.2371 | H5 | 1.0151 | 2.1061 | 2.8446 | 3.7382 | 1.6859 | 2.4261 | 2.9765 | H6 | 1.0151 | 2.1061 | 2.8446 | 3.7382 | 1.6859 | 2.9765 | 2.4261 | H7 | 2.0956 | 1.0975 | 2.1234 | 3.2371 | 2.4261 | 2.9765 | 1.7637 | H8 | 2.0956 | 1.0975 | 2.1234 | 3.2371 | 2.9765 | 2.4261 | 1.7637 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.324 | N1 | C2 | H7 | 108.449 | |
N1 | C2 | H8 | 108.449 | C2 | N1 | H5 | 114.540 | |
C2 | N1 | H6 | 114.540 | C2 | C3 | N4 | 176.370 | |
C3 | C2 | H7 | 108.691 | C3 | C2 | H8 | 108.691 | |
H5 | N1 | H6 | 112.281 | H7 | C2 | H8 | 106.925 |