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 | -257.572617 |
Energy at 298.15K | -257.578224 |
HF Energy | -256.774136 |
Nuclear repulsion energy | 166.069773 |
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' | 3696 | 3546 | 108.46 | |||
2 | A' | 3323 | 3188 | 1.06 | |||
3 | A' | 1540 | 1478 | 16.10 | |||
4 | A' | 1494 | 1433 | 13.12 | |||
5 | A' | 1346 | 1291 | 17.13 | |||
6 | A' | 1284 | 1232 | 0.35 | |||
7 | A' | 1154 | 1108 | 14.47 | |||
8 | A' | 1080 | 1036 | 27.60 | |||
9 | A' | 1067 | 1024 | 19.51 | |||
10 | A' | 1016 | 975 | 0.72 | |||
11 | A' | 974 | 935 | 2.22 | |||
12 | A" | 878 | 842 | 17.16 | |||
13 | A" | 740 | 710 | 8.89 | |||
14 | A" | 690 | 662 | 5.85 | |||
15 | A" | 546 | 524 | 85.32 |
A | B | C |
---|---|---|
0.34898 | 0.34185 | 0.17269 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.070 | 0.232 | 0.000 |
N2 | 0.000 | 1.060 | 0.000 |
N3 | -1.122 | 0.305 | 0.000 |
N4 | -0.729 | -0.925 | 0.000 |
N5 | 0.641 | -1.015 | 0.000 |
H6 | 2.108 | 0.563 | 0.000 |
H7 | -0.057 | 2.072 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3531 | 2.1937 | 2.1392 | 1.3191 | 1.0886 | 2.1578 | N2 | 1.3531 | 1.3526 | 2.1143 | 2.1715 | 2.1654 | 1.0137 | N3 | 2.1937 | 1.3526 | 1.2908 | 2.2020 | 3.2400 | 2.0634 | N4 | 2.1392 | 2.1143 | 1.2908 | 1.3726 | 3.2030 | 3.0712 | N5 | 1.3191 | 2.1715 | 2.2020 | 1.3726 | 2.1543 | 3.1647 | H6 | 1.0886 | 2.1654 | 3.2400 | 3.2030 | 2.1543 | 2.6387 | H7 | 2.1578 | 1.0137 | 2.0634 | 3.0712 | 3.1647 | 2.6387 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.345 | C1 | N2 | H7 | 130.938 | |
C1 | N5 | N4 | 105.250 | N2 | C1 | N5 | 108.699 | |
N2 | C1 | H6 | 124.601 | N2 | N3 | N4 | 106.208 | |
N3 | N2 | H7 | 120.717 | N3 | N4 | N5 | 111.498 | |
N5 | C1 | H6 | 126.700 |