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 | -255.735243 |
Energy at 298.15K | -255.740861 |
HF Energy | -255.266010 |
Nuclear repulsion energy | 162.983403 |
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' | 3728 | 3473 | 141.16 | |||
2 | A' | 3401 | 3168 | 2.08 | |||
3 | A' | 1520 | 1416 | 47.09 | |||
4 | A' | 1441 | 1342 | 10.60 | |||
5 | A' | 1283 | 1195 | 8.27 | |||
6 | A' | 1202 | 1120 | 10.81 | |||
7 | A' | 1144 | 1066 | 9.90 | |||
8 | A' | 1058 | 986 | 9.97 | |||
9 | A' | 1032 | 961 | 6.64 | |||
10 | A' | 948 | 883 | 17.52 | |||
11 | A' | 829 | 772 | 12.78 | |||
12 | A" | 967 | 901 | 13.36 | |||
13 | A" | 721 | 671 | 25.31 | |||
14 | A" | 707 | 659 | 59.66 | |||
15 | A" | 664 | 618 | 96.89 |
A | B | C |
---|---|---|
0.33759 | 0.32674 | 0.16604 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.078 | -0.252 | 0.000 |
N2 | 0.000 | -1.080 | 0.000 |
N3 | 1.158 | -0.289 | 0.000 |
N4 | 0.747 | 0.958 | 0.000 |
N5 | -0.691 | 1.008 | 0.000 |
H6 | -2.094 | -0.588 | 0.000 |
H7 | 0.067 | -2.082 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3588 | 2.2361 | 2.1895 | 1.3181 | 1.0704 | 2.1581 | N2 | 1.3588 | 1.4023 | 2.1702 | 2.1989 | 2.1510 | 1.0044 | N3 | 2.2361 | 1.4023 | 1.3129 | 2.2584 | 3.2659 | 2.0990 | N4 | 2.1895 | 2.1702 | 1.3129 | 1.4388 | 3.2345 | 3.1150 | N5 | 1.3181 | 2.1989 | 2.2584 | 1.4388 | 2.1250 | 3.1812 | H6 | 1.0704 | 2.1510 | 3.2659 | 3.2345 | 2.1250 | 2.6269 | H7 | 2.1581 | 1.0044 | 2.0990 | 3.1150 | 3.1812 | 2.6269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.157 | C1 | N2 | H7 | 131.324 | |
C1 | N5 | N4 | 105.079 | N2 | C1 | N5 | 110.451 | |
N2 | C1 | H6 | 124.197 | N2 | N3 | N4 | 106.077 | |
N3 | N2 | H7 | 120.519 | N3 | N4 | N5 | 110.236 | |
N5 | C1 | H6 | 125.353 |