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 | -257.707108 |
Energy at 298.15K | -257.712528 |
HF Energy | -256.826261 |
Nuclear repulsion energy | 165.916026 |
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' | 3675 | 3540 | ||||
2 | A' | 3311 | 3189 | ||||
3 | A' | 1504 | 1449 | ||||
4 | A' | 1461 | 1407 | ||||
5 | A' | 1265 | 1218 | ||||
6 | A' | 1263 | 1216 | ||||
7 | A' | 1148 | 1105 | ||||
8 | A' | 1051 | 1012 | ||||
9 | A' | 1019 | 982 | ||||
10 | A' | 994 | 958 | ||||
11 | A' | 933 | 899 | ||||
12 | A" | 797 | 768 | ||||
13 | A" | 697 | 671 | ||||
14 | A" | 664 | 639 | ||||
15 | A" | 421 | 406 |
A | B | C |
---|---|---|
0.34826 | 0.34114 | 0.17233 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.069 | 0.237 | 0.000 |
N2 | 0.000 | 1.060 | 0.000 |
N3 | -1.127 | 0.301 | 0.000 |
N4 | -0.728 | -0.930 | 0.000 |
N5 | 0.648 | -1.010 | 0.000 |
H6 | 2.095 | 0.566 | 0.000 |
H7 | -0.063 | 2.067 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3494 | 2.1977 | 2.1429 | 1.3166 | 1.0768 | 2.1514 | N2 | 1.3494 | 1.3591 | 2.1193 | 2.1697 | 2.1521 | 1.0084 | N3 | 2.1977 | 1.3591 | 1.2948 | 2.2078 | 3.2329 | 2.0616 | N4 | 2.1429 | 2.1193 | 1.2948 | 1.3785 | 3.1945 | 3.0698 | N5 | 1.3166 | 2.1697 | 2.2078 | 1.3785 | 2.1393 | 3.1581 | H6 | 1.0768 | 2.1521 | 3.2329 | 3.1945 | 2.1393 | 2.6278 | H7 | 2.1514 | 1.0084 | 2.0616 | 3.0698 | 3.1581 | 2.6278 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.467 | C1 | N2 | H7 | 131.152 | |
C1 | N5 | N4 | 105.310 | N2 | C1 | N5 | 108.944 | |
N2 | C1 | H6 | 124.623 | N2 | N3 | N4 | 105.962 | |
N3 | N2 | H7 | 120.381 | N3 | N4 | N5 | 111.316 | |
N5 | C1 | H6 | 126.433 |