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 | -257.738157 |
Energy at 298.15K | -257.743824 |
HF Energy | -256.775031 |
Nuclear repulsion energy | 166.747947 |
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' | 3707 | 3484 | 120.95 | |||
2 | A' | 3356 | 3155 | 3.92 | |||
3 | A' | 1495 | 1405 | 6.78 | |||
4 | A' | 1482 | 1393 | 24.91 | |||
5 | A' | 1276 | 1199 | 1.25 | |||
6 | A' | 1212 | 1139 | 1.49 | |||
7 | A' | 1161 | 1091 | 11.74 | |||
8 | A' | 1136 | 1068 | 10.47 | |||
9 | A' | 1107 | 1041 | 32.51 | |||
10 | A' | 1017 | 955 | 5.38 | |||
11 | A' | 976 | 918 | 2.87 | |||
12 | A" | 857 | 806 | 17.11 | |||
13 | A" | 752 | 707 | 13.81 | |||
14 | A" | 710 | 668 | 14.48 | |||
15 | A" | 640 | 602 | 63.60 |
A | B | C |
---|---|---|
0.35216 | 0.34462 | 0.17417 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.065 | 0.237 | 0.000 |
N2 | 0.000 | 1.050 | 0.000 |
N3 | -1.118 | 0.317 | 0.000 |
N4 | -0.717 | -0.934 | 0.000 |
N5 | 0.633 | -1.010 | 0.000 |
H6 | 2.087 | 0.567 | 0.000 |
H7 | -0.061 | 2.055 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3399 | 2.1848 | 2.1330 | 1.3200 | 1.0742 | 2.1383 | N2 | 1.3399 | 1.3368 | 2.1099 | 2.1550 | 2.1426 | 1.0070 | N3 | 2.1848 | 1.3368 | 1.3141 | 2.1972 | 3.2153 | 2.0344 | N4 | 2.1330 | 2.1099 | 1.3141 | 1.3523 | 3.1813 | 3.0607 | N5 | 1.3200 | 2.1550 | 2.1972 | 1.3523 | 2.1454 | 3.1426 | H6 | 1.0742 | 2.1426 | 3.2153 | 3.1813 | 2.1454 | 2.6131 | H7 | 2.1383 | 1.0070 | 2.0344 | 3.0607 | 3.1426 | 2.6131 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 109.417 | C1 | N2 | H7 | 130.791 | |
C1 | N5 | N4 | 105.906 | N2 | C1 | N5 | 108.227 | |
N2 | C1 | H6 | 124.771 | N2 | N3 | N4 | 105.482 | |
N3 | N2 | H7 | 119.791 | N3 | N4 | N5 | 110.968 | |
N5 | C1 | H6 | 127.002 |