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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -296.868052 |
Energy at 298.15K | -296.875497 |
HF Energy | -295.876566 |
Nuclear repulsion energy | 231.178782 |
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 | 3339 | 3165 | 0.01 | |||
2 | A | 3242 | 3073 | 0.28 | |||
3 | A | 3221 | 3054 | 3.62 | |||
4 | A | 3121 | 2959 | 13.86 | |||
5 | A | 1541 | 1460 | 7.74 | |||
6 | A | 1495 | 1417 | 11.31 | |||
7 | A | 1477 | 1400 | 0.05 | |||
8 | A | 1462 | 1386 | 6.00 | |||
9 | A | 1436 | 1361 | 12.98 | |||
10 | A | 1333 | 1264 | 11.72 | |||
11 | A | 1302 | 1234 | 12.58 | |||
12 | A | 1230 | 1166 | 0.46 | |||
13 | A | 1171 | 1110 | 18.67 | |||
14 | A | 1165 | 1104 | 0.24 | |||
15 | A | 1073 | 1017 | 8.93 | |||
16 | A | 1044 | 989 | 15.12 | |||
17 | A | 1009 | 956 | 1.41 | |||
18 | A | 833 | 790 | 15.32 | |||
19 | A | 716 | 679 | 14.71 | |||
20 | A | 693 | 657 | 7.25 | |||
21 | A | 651 | 617 | 3.40 | |||
22 | A | 375 | 355 | 5.19 | |||
23 | A | 213 | 202 | 4.42 | |||
24 | A | 44 | 42 | 0.00 |
A | B | C |
---|---|---|
0.32504 | 0.13044 | 0.09476 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.277 | -1.173 | 0.003 |
C2 | 1.395 | -0.593 | 0.001 |
N3 | 0.191 | -1.117 | -0.001 |
N4 | 1.379 | 0.741 | 0.001 |
N5 | 0.162 | 1.115 | -0.001 |
N6 | -0.544 | -0.023 | -0.003 |
H7 | -2.350 | -0.547 | -0.887 |
H8 | -2.321 | 1.002 | -0.002 |
H9 | -2.346 | -0.539 | 0.896 |
C10 | -1.991 | -0.033 | 0.001 |
H1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0555 | 2.0872 | 2.1135 | 3.1154 | 3.0462 | 4.7536 | 5.0861 | 4.7514 | 4.4177 | C2 | 1.0555 | 1.3134 | 1.3334 | 2.1063 | 2.0209 | 3.8496 | 4.0435 | 3.8474 | 3.4322 | N3 | 2.0872 | 1.3134 | 2.2049 | 2.2316 | 1.3174 | 2.7508 | 3.2855 | 2.7521 | 2.4360 | N4 | 2.1135 | 1.3334 | 2.2049 | 1.2733 | 2.0689 | 4.0441 | 3.7090 | 4.0396 | 3.4580 | N5 | 3.1154 | 2.1063 | 2.2316 | 1.2733 | 1.3390 | 3.1400 | 2.4854 | 3.1355 | 2.4402 | N6 | 3.0462 | 2.0209 | 1.3174 | 2.0689 | 1.3390 | 2.0785 | 2.0512 | 2.0792 | 1.4475 | H7 | 4.7536 | 3.8496 | 2.7508 | 4.0441 | 3.1400 | 2.0785 | 1.7839 | 1.7826 | 1.0872 | H8 | 5.0861 | 4.0435 | 3.2855 | 3.7090 | 2.4854 | 2.0512 | 1.7839 | 1.7834 | 1.0862 | H9 | 4.7514 | 3.8474 | 2.7521 | 4.0396 | 3.1355 | 2.0792 | 1.7826 | 1.7834 | 1.0871 | C10 | 4.4177 | 3.4322 | 2.4360 | 3.4580 | 2.4402 | 1.4475 | 1.0872 | 1.0862 | 1.0871 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | N3 | 123.172 | H1 | C2 | N4 | 124.011 | |
C2 | N3 | N6 | 100.378 | C2 | N4 | N5 | 107.783 | |
N3 | C2 | N4 | 112.818 | N3 | N6 | N5 | 114.303 | |
N3 | N6 | C10 | 123.474 | N4 | N5 | N6 | 104.719 | |
N5 | N6 | C10 | 122.222 | N6 | C10 | H7 | 109.358 | |
N6 | C10 | H8 | 107.251 | N6 | C10 | H9 | 109.416 | |
H7 | C10 | H8 | 110.332 | H7 | C10 | H9 | 110.142 | |
H8 | C10 | H9 | 110.286 |