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 | -203.734579 |
Energy at 298.15K | -203.739228 |
HF Energy | -202.945748 |
Nuclear repulsion energy | 107.948472 |
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' | 3219 | 3062 | 5.08 | |||
2 | A' | 3072 | 2923 | 40.19 | |||
3 | A' | 2319 | 2206 | 375.34 | |||
4 | A' | 1514 | 1440 | 14.50 | |||
5 | A' | 1456 | 1385 | 12.43 | |||
6 | A' | 1325 | 1261 | 114.59 | |||
7 | A' | 1155 | 1099 | 9.56 | |||
8 | A' | 933 | 888 | 20.09 | |||
9 | A' | 695 | 661 | 8.58 | |||
10 | A' | 232 | 221 | 8.24 | |||
11 | A" | 3153 | 3000 | 19.55 | |||
12 | A" | 1514 | 1440 | 7.63 | |||
13 | A" | 1125 | 1070 | 0.60 | |||
14 | A" | 570 | 542 | 4.77 | |||
15 | A" | 137 | 131 | 0.55 |
A | B | C |
---|---|---|
1.48856 | 0.17840 | 0.16426 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.075 | -1.562 | 0.000 |
N2 | 0.685 | -0.307 | 0.000 |
N3 | 0.000 | 0.715 | 0.000 |
N4 | -0.515 | 1.739 | 0.000 |
H5 | 0.655 | -2.363 | 0.000 |
H6 | -0.699 | -1.646 | 0.890 |
H7 | -0.699 | -1.646 | -0.890 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4679 | 2.2785 | 3.3304 | 1.0830 | 1.0897 | 1.0897 | N2 | 1.4679 | 1.2300 | 2.3715 | 2.0566 | 2.1212 | 2.1212 | N3 | 2.2785 | 1.2300 | 1.1461 | 3.1466 | 2.6176 | 2.6176 | N4 | 3.3304 | 2.3715 | 1.1461 | 4.2652 | 3.5043 | 3.5043 | H5 | 1.0830 | 2.0566 | 3.1466 | 4.2652 | 1.7711 | 1.7711 | H6 | 1.0897 | 2.1212 | 2.6176 | 3.5043 | 1.7711 | 1.7794 | H7 | 1.0897 | 2.1212 | 2.6176 | 3.5043 | 1.7711 | 1.7794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 114.966 | N2 | C1 | H5 | 106.480 | |
N2 | C1 | H6 | 111.208 | N2 | C1 | H7 | 111.208 | |
N2 | N3 | N4 | 172.845 | H5 | C1 | H6 | 109.206 | |
H5 | C1 | H7 | 109.206 | H6 | C1 | H7 | 109.458 |