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 | 1A |
hartrees | |
---|---|
Energy at 0K | -171.029768 |
Energy at 298.15K | -171.036335 |
HF Energy | -170.810881 |
Nuclear repulsion energy | 82.320590 |
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 | 3838 | 3668 | 20.45 | |||
2 | A | 3614 | 3454 | 2.70 | |||
3 | A | 3527 | 3371 | 1.22 | |||
4 | A | 3133 | 2995 | 27.18 | |||
5 | A | 3060 | 2924 | 55.73 | |||
6 | A | 1677 | 1603 | 25.10 | |||
7 | A | 1526 | 1458 | 0.03 | |||
8 | A | 1434 | 1371 | 33.03 | |||
9 | A | 1401 | 1339 | 1.07 | |||
10 | A | 1382 | 1321 | 5.88 | |||
11 | A | 1172 | 1120 | 29.42 | |||
12 | A | 1110 | 1060 | 26.99 | |||
13 | A | 1009 | 965 | 236.20 | |||
14 | A | 918 | 877 | 3.38 | |||
15 | A | 825 | 789 | 151.51 | |||
16 | A | 482 | 461 | 45.26 | |||
17 | A | 402 | 384 | 89.19 | |||
18 | A | 280 | 268 | 68.29 |
A | B | C |
---|---|---|
1.29532 | 0.31899 | 0.28683 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.225 | -0.159 | -0.021 |
C2 | -0.029 | 0.535 | 0.047 |
O3 | -1.201 | -0.262 | -0.115 |
H4 | 1.282 | -0.711 | -0.866 |
H5 | 1.353 | -0.781 | 0.766 |
H6 | -0.064 | 1.078 | 0.992 |
H7 | -0.076 | 1.253 | -0.765 |
H8 | -1.284 | -0.835 | 0.652 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4357 | 2.4306 | 1.0106 | 1.0104 | 2.0543 | 2.0595 | 2.6839 | C2 | 1.4357 | 1.4267 | 2.0262 | 2.0390 | 1.0902 | 1.0854 | 1.9535 | O3 | 2.4306 | 1.4267 | 2.6327 | 2.7508 | 2.0770 | 1.9966 | 0.9606 | H4 | 1.0106 | 2.0262 | 2.6327 | 1.6345 | 2.9092 | 2.3893 | 2.9832 | H5 | 1.0104 | 2.0390 | 2.7508 | 1.6345 | 2.3482 | 2.9190 | 2.6392 | H6 | 2.0543 | 1.0902 | 2.0770 | 2.9092 | 2.3482 | 1.7664 | 2.2940 | H7 | 2.0595 | 1.0854 | 1.9966 | 2.3893 | 2.9190 | 1.7664 | 2.7980 | H8 | 2.6839 | 1.9535 | 0.9606 | 2.9832 | 2.6392 | 2.2940 | 2.7980 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.241 | N1 | C2 | H6 | 108.057 | |
N1 | C2 | H7 | 108.755 | C2 | N1 | H4 | 110.642 | |
C2 | N1 | H5 | 111.759 | C2 | O3 | H8 | 108.240 | |
O3 | C2 | H6 | 110.514 | O3 | C2 | H7 | 104.451 | |
H4 | N1 | H5 | 107.944 | H6 | C2 | H7 | 108.566 |