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 | -56.536189 |
Energy at 298.15K | -56.543470 |
HF Energy | -55.568505 |
Nuclear repulsion energy | 120.208139 |
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 | 3648 | 3476 | 93.42 | |||
2 | A | 3638 | 3466 | 28.64 | |||
3 | A | 3533 | 3366 | 21.67 | |||
4 | A | 1711 | 1631 | 84.28 | |||
5 | A | 1602 | 1526 | 147.03 | |||
6 | A | 1501 | 1430 | 29.79 | |||
7 | A | 1363 | 1299 | 0.44 | |||
8 | A | 1186 | 1130 | 3.30 | |||
9 | A | 1155 | 1101 | 24.60 | |||
10 | A | 1130 | 1077 | 7.28 | |||
11 | A | 1093 | 1041 | 16.94 | |||
12 | A | 1056 | 1006 | 16.27 | |||
13 | A | 988 | 941 | 0.39 | |||
14 | A | 869 | 828 | 232.66 | |||
15 | A | 716 | 682 | 7.10 | |||
16 | A | 700 | 667 | 9.08 | |||
17 | A | 683 | 651 | 59.78 | |||
18 | A | 561 | 534 | 67.87 | |||
19 | A | 378 | 361 | 16.47 | |||
20 | A | 288 | 274 | 1.86 | |||
21 | A | 197 | 188 | 61.92 |
A | B | C |
---|---|---|
0.32497 | 0.12467 | 0.09070 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.590 | -0.055 | -0.003 |
H2 | 0.048 | 2.008 | -0.091 |
N3 | 0.250 | 1.015 | -0.022 |
N4 | 1.543 | 0.578 | 0.006 |
N5 | 1.462 | -0.754 | 0.019 |
N6 | 0.148 | -1.167 | 0.022 |
H7 | -2.398 | 0.549 | 0.670 |
H8 | -2.373 | -0.901 | -0.143 |
N9 | -1.986 | 0.041 | -0.110 |
C1 | H2 | N3 | N4 | N5 | N6 | H7 | H8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.1611 | 1.3600 | 2.2249 | 2.1676 | 1.3357 | 2.0217 | 1.9783 | 1.4028 | H2 | 2.1611 | 1.0161 | 2.0704 | 3.1043 | 3.1790 | 2.9487 | 3.7852 | 2.8297 | N3 | 1.3600 | 1.0161 | 1.3646 | 2.1439 | 2.1847 | 2.7766 | 3.2501 | 2.4400 | N4 | 2.2249 | 2.0704 | 1.3646 | 1.3347 | 2.2343 | 3.9970 | 4.1885 | 3.5710 | N5 | 2.1676 | 3.1043 | 2.1439 | 1.3347 | 1.3768 | 4.1255 | 3.8407 | 3.5399 | N6 | 1.3357 | 3.1790 | 2.1847 | 2.2343 | 1.3768 | 3.1388 | 2.5407 | 2.4558 | H7 | 2.0217 | 2.9487 | 2.7766 | 3.9970 | 4.1255 | 3.1388 | 1.6624 | 1.0188 | H8 | 1.9783 | 3.7852 | 3.2501 | 4.1885 | 3.8407 | 2.5407 | 1.6624 | 1.0188 | N9 | 1.4028 | 2.8297 | 2.4400 | 3.5710 | 3.5399 | 2.4558 | 1.0188 | 1.0188 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H2 | 130.322 | C1 | N3 | N4 | 109.493 | |
C1 | N6 | N5 | 106.088 | C1 | N9 | H7 | 112.229 | |
C1 | N9 | H8 | 108.520 | H2 | N3 | N4 | 120.122 | |
N3 | C1 | N6 | 108.276 | N3 | C1 | N9 | 124.049 | |
N3 | N4 | N5 | 105.161 | N4 | N5 | N6 | 110.973 | |
N6 | C1 | N9 | 127.459 | H7 | N9 | H8 | 109.339 |