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 | -205.282310 |
Energy at 298.15K | -205.288338 |
Nuclear repulsion energy | 119.550025 |
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 | 4153 | 3391 | 0.93 | |||
2 | A | 3952 | 3227 | 4.81 | |||
3 | A | 3768 | 3077 | 0.49 | |||
4 | A | 3746 | 3059 | 0.16 | |||
5 | A | 3570 | 2915 | 0.80 | |||
6 | A | 2135 | 1743 | 82.08 | |||
7 | A | 1951 | 1593 | 15.10 | |||
8 | A | 1806 | 1474 | 3.00 | |||
9 | A | 1805 | 1474 | 4.38 | |||
10 | A | 1703 | 1391 | 8.52 | |||
11 | A | 1508 | 1231 | 114.41 | |||
12 | A | 1351 | 1103 | 6.56 | |||
13 | A | 1226 | 1001 | 14.06 | |||
14 | A | 1159 | 946 | 1.35 | |||
15 | A | 961 | 784 | 11.46 | |||
16 | A | 817 | 667 | 202.19 | |||
17 | A | 583 | 476 | 22.67 | |||
18 | A | 576 | 470 | 23.69 | |||
19 | A | 428 | 350 | 2.03 | |||
20 | A | 354 | 289 | 46.79 | |||
21 | A | 130 | 106 | 0.40 |
A | B | C |
---|---|---|
0.34633 | 0.29747 | 0.16614 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.391 | -0.329 | -0.002 |
C2 | -0.066 | 0.173 | -0.001 |
N3 | -1.042 | -0.887 | -0.108 |
O4 | -0.391 | 1.346 | 0.018 |
H5 | 2.070 | 0.518 | -0.013 |
H6 | 1.586 | -0.927 | 0.885 |
H7 | 1.569 | -0.945 | -0.878 |
H8 | -1.972 | -0.560 | 0.182 |
H9 | -0.782 | -1.709 | 0.451 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5414 | 2.4988 | 2.4463 | 1.0848 | 1.0866 | 1.0862 | 3.3760 | 2.6140 | C2 | 1.5414 | 1.4448 | 1.2177 | 2.1633 | 2.1733 | 2.1662 | 2.0498 | 2.0633 | N3 | 2.4988 | 1.4448 | 2.3295 | 3.4153 | 2.8094 | 2.7230 | 1.0275 | 1.0269 | O4 | 2.4463 | 1.2177 | 2.3295 | 2.5970 | 3.1347 | 3.1460 | 2.4811 | 3.1098 | H5 | 1.0848 | 2.1633 | 3.4153 | 2.5970 | 1.7682 | 1.7714 | 4.1870 | 3.6475 | H6 | 1.0866 | 2.1733 | 2.8094 | 3.1347 | 1.7682 | 1.7632 | 3.6449 | 2.5313 | H7 | 1.0862 | 2.1662 | 2.7230 | 3.1460 | 1.7714 | 1.7632 | 3.7162 | 2.8068 | H8 | 3.3760 | 2.0498 | 1.0275 | 2.4811 | 4.1870 | 3.6449 | 3.7162 | 1.6755 | H9 | 2.6140 | 2.0633 | 1.0269 | 3.1098 | 3.6475 | 2.5313 | 2.8068 | 1.6755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 113.568 | C1 | C2 | O4 | 124.493 | |
C2 | C1 | H5 | 109.703 | C2 | C1 | H6 | 110.379 | |
C2 | C1 | H7 | 109.846 | C2 | N3 | H8 | 110.889 | |
C2 | N3 | H9 | 112.081 | N3 | C2 | O4 | 121.844 | |
H5 | C1 | H6 | 109.037 | H5 | C1 | H7 | 109.369 | |
H6 | C1 | H7 | 108.480 | H8 | N3 | H9 | 109.293 |