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 | -187.603515 |
Energy at 298.15K | -187.608285 |
HF Energy | -186.969669 |
Nuclear repulsion energy | 102.169606 |
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' | 3514 | 3406 | 4.18 | |||
2 | A' | 3108 | 3012 | 9.31 | |||
3 | A' | 2155 | 2089 | 2.62 | |||
4 | A' | 1653 | 1602 | 22.51 | |||
5 | A' | 1465 | 1420 | 5.46 | |||
6 | A' | 1350 | 1308 | 12.72 | |||
7 | A' | 1123 | 1089 | 12.65 | |||
8 | A' | 942 | 913 | 92.93 | |||
9 | A' | 842 | 816 | 69.11 | |||
10 | A' | 556 | 539 | 10.04 | |||
11 | A' | 206 | 200 | 11.97 | |||
12 | A" | 3612 | 3501 | 10.37 | |||
13 | A" | 3165 | 3067 | 2.09 | |||
14 | A" | 1382 | 1340 | 0.06 | |||
15 | A" | 1191 | 1154 | 0.02 | |||
16 | A" | 891 | 863 | 0.15 | |||
17 | A" | 376 | 365 | 12.55 | |||
18 | A" | 260 | 252 | 46.02 |
A | B | C |
---|---|---|
0.99552 | 0.15571 | 0.14124 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.460 | 0.733 | 0.000 |
C2 | 0.000 | 0.838 | 0.000 |
C3 | 0.723 | -0.460 | 0.000 |
N4 | 1.257 | -1.519 | 0.000 |
H5 | -1.773 | 0.208 | 0.816 |
H6 | -1.773 | 0.208 | -0.816 |
H7 | 0.317 | 1.409 | 0.885 |
H8 | 0.317 | 1.409 | -0.885 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4640 | 2.4880 | 3.5293 | 1.0198 | 1.0198 | 2.0971 | 2.0971 | C2 | 1.4640 | 1.4856 | 2.6714 | 2.0511 | 2.0511 | 1.0993 | 1.0993 | C3 | 2.4880 | 1.4856 | 1.1864 | 2.7097 | 2.7097 | 2.1067 | 2.1067 | N4 | 3.5293 | 2.6714 | 1.1864 | 3.5817 | 3.5817 | 3.1997 | 3.1997 | H5 | 1.0198 | 2.0511 | 2.7097 | 3.5817 | 1.6324 | 2.4115 | 2.9501 | H6 | 1.0198 | 2.0511 | 2.7097 | 3.5817 | 1.6324 | 2.9501 | 2.4115 | H7 | 2.0971 | 1.0993 | 2.1067 | 3.1997 | 2.4115 | 2.9501 | 1.7692 | H8 | 2.0971 | 1.0993 | 2.1067 | 3.1997 | 2.9501 | 2.4115 | 1.7692 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.017 | N1 | C2 | H7 | 108.958 | |
N1 | C2 | H8 | 108.958 | C2 | N1 | H5 | 110.047 | |
C2 | N1 | H6 | 110.047 | C2 | C3 | N4 | 177.608 | |
C3 | C2 | H7 | 108.239 | C3 | C2 | H8 | 108.239 | |
H5 | N1 | H6 | 106.329 | H7 | C2 | H8 | 107.154 |