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 | -202.187038 |
Energy at 298.15K | -202.191579 |
HF Energy | -201.675765 |
Nuclear repulsion energy | 103.954323 |
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' | 3147 | 3052 | ||||
2 | A' | 3031 | 2940 | ||||
3 | A' | 2030 | 1968 | ||||
4 | A' | 1573 | 1525 | ||||
5 | A' | 1478 | 1433 | ||||
6 | A' | 1160 | 1125 | ||||
7 | A' | 1110 | 1076 | ||||
8 | A' | 764 | 741 | ||||
9 | A' | 628 | 609 | ||||
10 | A' | 231 | 224 | ||||
11 | A" | 3099 | 3005 | ||||
12 | A" | 1568 | 1520 | ||||
13 | A" | 1118 | 1084 | ||||
14 | A" | 484 | 469 | ||||
15 | A" | 172 | 167 |
A | B | C |
---|---|---|
1.54362 | 0.16081 | 0.14986 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.169 | -1.643 | 0.000 |
N2 | 0.666 | -0.366 | 0.000 |
N3 | 0.000 | 0.742 | 0.000 |
N4 | -0.374 | 1.872 | 0.000 |
H5 | 0.560 | -2.459 | 0.000 |
H6 | -0.796 | -1.706 | 0.900 |
H7 | -0.796 | -1.706 | -0.900 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5266 | 2.3910 | 3.5210 | 1.0938 | 1.0982 | 1.0982 | N2 | 1.5266 | 1.2922 | 2.4671 | 2.0961 | 2.1784 | 2.1784 | N3 | 2.3910 | 1.2922 | 1.1902 | 3.2491 | 2.7268 | 2.7268 | N4 | 3.5210 | 2.4671 | 1.1902 | 4.4300 | 3.7135 | 3.7135 | H5 | 1.0938 | 2.0961 | 3.2491 | 4.4300 | 1.7926 | 1.7926 | H6 | 1.0982 | 2.1784 | 2.7268 | 3.7135 | 1.7926 | 1.7992 | H7 | 1.0982 | 2.1784 | 2.7268 | 3.7135 | 1.7926 | 1.7992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 115.787 | N2 | C1 | H5 | 105.035 | |
N2 | C1 | H6 | 111.124 | N2 | C1 | H7 | 111.124 | |
N2 | N3 | N4 | 167.257 | H5 | C1 | H6 | 109.726 | |
H5 | C1 | H7 | 109.726 | H6 | C1 | H7 | 109.992 |