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 | -253.800315 |
Energy at 298.15K | -253.805434 |
HF Energy | -253.451723 |
Nuclear repulsion energy | 157.547279 |
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' | 3818 | 3394 | 91.08 | |||
2 | A' | 3568 | 3171 | 21.23 | |||
3 | A' | 1540 | 1369 | 20.93 | |||
4 | A' | 1493 | 1327 | 40.18 | |||
5 | A' | 1265 | 1124 | 2.15 | |||
6 | A' | 1160 | 1032 | 3.85 | |||
7 | A' | 1127 | 1002 | 8.50 | |||
8 | A' | 1037 | 922 | 3.36 | |||
9 | A' | 1021 | 907 | 17.82 | |||
10 | A' | 966 | 859 | 1.86 | |||
11 | A' | 897 | 797 | 3.46 | |||
12 | A" | 833 | 741 | 10.17 | |||
13 | A" | 672 | 597 | 16.71 | |||
14 | A" | 654 | 581 | 6.40 | |||
15 | A" | 443 | 394 | 74.20 |
A | B | C |
---|---|---|
0.31581 | 0.30566 | 0.15533 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.107 | 0.256 | 0.000 |
N2 | 0.000 | 1.106 | 0.000 |
N3 | -1.201 | 0.334 | 0.000 |
N4 | -0.758 | -1.000 | 0.000 |
N5 | 0.707 | -1.056 | 0.000 |
H6 | 2.142 | 0.625 | 0.000 |
H7 | -0.029 | 2.153 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3957 | 2.3093 | 2.2483 | 1.3714 | 1.0986 | 2.2114 | N2 | 1.3957 | 1.4274 | 2.2376 | 2.2741 | 2.1951 | 1.0479 | N3 | 2.3093 | 1.4274 | 1.4054 | 2.3602 | 3.3553 | 2.1639 | N4 | 2.2483 | 2.2376 | 1.4054 | 1.4658 | 3.3240 | 3.2360 | N5 | 1.3714 | 2.2741 | 2.3602 | 1.4658 | 2.2102 | 3.2922 | H6 | 1.0986 | 2.1951 | 3.3553 | 3.3240 | 2.2102 | 2.6547 | H7 | 2.2114 | 1.0479 | 2.1639 | 3.2360 | 3.2922 | 2.6547 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 109.769 | C1 | N2 | H7 | 129.091 | |
C1 | N5 | N4 | 104.781 | N2 | C1 | N5 | 110.534 | |
N2 | C1 | H6 | 122.851 | N2 | N3 | N4 | 104.353 | |
N3 | N2 | H7 | 121.141 | N3 | N4 | N5 | 110.563 | |
N5 | C1 | H6 | 126.615 |