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 | -187.562383 |
Energy at 298.15K | -187.567172 |
HF Energy | -186.939057 |
Nuclear repulsion energy | 102.410900 |
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' | 3470 | 3338 | ||||
2 | A' | 3083 | 2967 | ||||
3 | A' | 2287 | 2201 | ||||
4 | A' | 1724 | 1658 | ||||
5 | A' | 1518 | 1460 | ||||
6 | A' | 1387 | 1334 | ||||
7 | A' | 1144 | 1100 | ||||
8 | A' | 972 | 935 | ||||
9 | A' | 865 | 832 | ||||
10 | A' | 555 | 534 | ||||
11 | A' | 202 | 194 | ||||
12 | A" | 3560 | 3425 | ||||
13 | A" | 3131 | 3012 | ||||
14 | A" | 1414 | 1360 | ||||
15 | A" | 1214 | 1168 | ||||
16 | A" | 907 | 873 | ||||
17 | A" | 392 | 377 | ||||
18 | A" | 272 | 262 |
A | B | C |
---|---|---|
0.99222 | 0.15672 | 0.14199 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.460 | 0.728 | 0.000 |
C2 | 0.000 | 0.839 | 0.000 |
C3 | 0.727 | -0.461 | 0.000 |
N4 | 1.251 | -1.511 | 0.000 |
H5 | -1.762 | 0.194 | 0.818 |
H6 | -1.762 | 0.194 | -0.818 |
H7 | 0.313 | 1.411 | 0.883 |
H8 | 0.313 | 1.411 | -0.883 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4645 | 2.4894 | 3.5162 | 1.0219 | 1.0219 | 2.0956 | 2.0956 | C2 | 1.4645 | 1.4895 | 2.6626 | 2.0464 | 2.0464 | 1.0972 | 1.0972 | C3 | 2.4894 | 1.4895 | 1.1739 | 2.7000 | 2.7000 | 2.1102 | 2.1102 | N4 | 3.5162 | 2.6626 | 1.1739 | 3.5567 | 3.5567 | 3.1933 | 3.1933 | H5 | 1.0219 | 2.0464 | 2.7000 | 3.5567 | 1.6351 | 2.4065 | 2.9457 | H6 | 1.0219 | 2.0464 | 2.7000 | 3.5567 | 1.6351 | 2.9457 | 2.4065 | H7 | 2.0956 | 1.0972 | 2.1102 | 3.1933 | 2.4065 | 2.9457 | 1.7650 | H8 | 2.0956 | 1.0972 | 2.1102 | 3.1933 | 2.9457 | 2.4065 | 1.7650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 114.856 | N1 | C2 | H7 | 108.936 | |
N1 | C2 | H8 | 108.936 | C2 | N1 | H5 | 109.495 | |
C2 | N1 | H6 | 109.495 | C2 | C3 | N4 | 177.275 | |
C3 | C2 | H7 | 108.377 | C3 | C2 | H8 | 108.377 | |
H5 | N1 | H6 | 106.272 | H7 | C2 | H8 | 107.085 |