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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -205.921457 |
Energy at 298.15K | -205.931746 |
HF Energy | -205.266130 |
Nuclear repulsion energy | 137.669156 |
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 | 3592 | 3371 | 0.28 | |||
2 | A | 3495 | 3280 | 4.92 | |||
3 | A | 3129 | 2937 | 32.48 | |||
4 | A | 1718 | 1613 | 56.50 | |||
5 | A | 1418 | 1331 | 1.63 | |||
6 | A | 1000 | 939 | 10.12 | |||
7 | A | 911 | 855 | 1.65 | |||
8 | A | 568 | 533 | 24.45 | |||
9 | A | 319 | 300 | 89.38 | |||
10 | E | 3592 | 3371 | 0.26 | |||
10 | E | 3592 | 3371 | 0.26 | |||
11 | E | 3497 | 3282 | 0.02 | |||
11 | E | 3497 | 3282 | 0.02 | |||
12 | E | 1731 | 1624 | 28.33 | |||
12 | E | 1731 | 1624 | 28.33 | |||
13 | E | 1471 | 1381 | 30.58 | |||
13 | E | 1471 | 1381 | 30.58 | |||
14 | E | 1272 | 1193 | 65.75 | |||
14 | E | 1272 | 1193 | 65.75 | |||
15 | E | 1097 | 1030 | 41.11 | |||
15 | E | 1097 | 1030 | 41.11 | |||
16 | E | 977 | 917 | 230.81 | |||
16 | E | 977 | 917 | 230.81 | |||
17 | E | 455 | 427 | 40.76 | |||
17 | E | 455 | 427 | 40.76 | |||
18 | E | 303 | 285 | 22.54 | |||
18 | E | 303 | 285 | 22.54 |
A | B | C |
---|---|---|
0.29149 | 0.29149 | 0.16778 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.368 |
H2 | 0.000 | 0.000 | 1.464 |
N3 | 0.000 | 1.396 | -0.056 |
N4 | 1.209 | -0.698 | -0.056 |
N5 | -1.209 | -0.698 | -0.056 |
H6 | 0.875 | 1.824 | 0.246 |
H7 | 1.143 | -1.670 | 0.246 |
H8 | -2.017 | -0.155 | 0.246 |
H9 | 0.008 | 1.431 | -1.077 |
H10 | 1.235 | -0.722 | -1.077 |
H11 | -1.243 | -0.708 | -1.077 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0953 | 1.4595 | 1.4595 | 1.4595 | 2.0269 | 2.0269 | 2.0269 | 2.0337 | 2.0337 | 2.0337 | H2 | 1.0953 | 2.0641 | 2.0641 | 2.0641 | 2.3614 | 2.3614 | 2.3614 | 2.9158 | 2.9158 | 2.9158 | N3 | 1.4595 | 2.0641 | 2.4186 | 2.4186 | 1.0196 | 3.2860 | 2.5626 | 1.0213 | 2.6562 | 2.6489 | N4 | 1.4595 | 2.0641 | 2.4186 | 2.4186 | 2.5626 | 1.0196 | 3.2860 | 2.6489 | 1.0213 | 2.6562 | N5 | 1.4595 | 2.0641 | 2.4186 | 2.4186 | 3.2860 | 2.5626 | 1.0196 | 2.6562 | 2.6489 | 1.0213 | H6 | 2.0269 | 2.3614 | 1.0196 | 2.5626 | 3.2860 | 3.5043 | 3.5043 | 1.6298 | 2.8923 | 3.5566 | H7 | 2.0269 | 2.3614 | 3.2860 | 1.0196 | 2.5626 | 3.5043 | 3.5043 | 3.5566 | 1.6298 | 2.8923 | H8 | 2.0269 | 2.3614 | 2.5626 | 3.2860 | 1.0196 | 3.5043 | 3.5043 | 2.8923 | 3.5566 | 1.6298 | H9 | 2.0337 | 2.9158 | 1.0213 | 2.6489 | 2.6562 | 1.6298 | 3.5566 | 2.8923 | 2.4780 | 2.4780 | H10 | 2.0337 | 2.9158 | 2.6562 | 1.0213 | 2.6489 | 2.8923 | 1.6298 | 3.5566 | 2.4780 | 2.4780 | H11 | 2.0337 | 2.9158 | 2.6489 | 2.6562 | 1.0213 | 3.5566 | 2.8923 | 1.6298 | 2.4780 | 2.4780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.382 | C1 | N3 | H9 | 108.841 | |
C1 | N4 | H7 | 108.382 | C1 | N4 | H10 | 108.841 | |
C1 | N5 | H8 | 108.382 | C1 | N5 | H11 | 108.841 | |
H2 | C1 | N3 | 106.919 | H2 | C1 | N4 | 106.919 | |
H2 | C1 | N5 | 106.919 | N3 | C1 | N4 | 111.898 | |
N3 | C1 | N5 | 111.898 | N4 | C1 | N5 | 111.898 | |
H6 | N3 | H9 | 105.995 | H7 | N4 | H10 | 105.994 | |
H8 | N5 | H11 | 105.995 |