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 | -170.640156 |
Energy at 298.15K | -170.646849 |
HF Energy | -170.109933 |
Nuclear repulsion energy | 82.309899 |
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 | 3860 | 3687 | 7.99 | |||
2 | A | 3634 | 3470 | 0.44 | |||
3 | A | 3545 | 3386 | 0.77 | |||
4 | A | 3152 | 3010 | 31.29 | |||
5 | A | 3061 | 2923 | 61.23 | |||
6 | A | 1757 | 1678 | 37.97 | |||
7 | A | 1540 | 1471 | 0.14 | |||
8 | A | 1472 | 1406 | 55.19 | |||
9 | A | 1431 | 1367 | 0.78 | |||
10 | A | 1424 | 1360 | 1.30 | |||
11 | A | 1207 | 1152 | 27.39 | |||
12 | A | 1146 | 1095 | 28.08 | |||
13 | A | 1084 | 1035 | 251.08 | |||
14 | A | 936 | 894 | 3.48 | |||
15 | A | 906 | 865 | 148.51 | |||
16 | A | 494 | 471 | 60.32 | |||
17 | A | 430 | 411 | 126.72 | |||
18 | A | 323 | 308 | 74.89 |
A | B | C |
---|---|---|
1.28470 | 0.32038 | 0.28761 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.227 | -0.158 | -0.021 |
C2 | -0.035 | 0.537 | 0.047 |
O3 | -1.196 | -0.265 | -0.114 |
H4 | 1.266 | -0.712 | -0.868 |
H5 | 1.343 | -0.784 | 0.767 |
H6 | -0.069 | 1.083 | 1.000 |
H7 | -0.081 | 1.260 | -0.770 |
H8 | -1.270 | -0.844 | 0.647 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4423 | 2.4269 | 1.0131 | 1.0132 | 2.0641 | 2.0695 | 2.6740 | C2 | 1.4423 | 1.4200 | 2.0226 | 2.0402 | 1.0982 | 1.0920 | 1.9472 | O3 | 2.4269 | 1.4200 | 2.6134 | 2.7371 | 2.0799 | 1.9990 | 0.9590 | H4 | 1.0131 | 2.0226 | 2.6134 | 1.6386 | 2.9142 | 2.3901 | 2.9568 | H5 | 1.0132 | 2.0402 | 2.7371 | 1.6386 | 2.3524 | 2.9274 | 2.6163 | H6 | 2.0641 | 1.0982 | 2.0799 | 2.9142 | 2.3524 | 1.7786 | 2.2980 | H7 | 2.0695 | 1.0920 | 1.9990 | 2.3901 | 2.9274 | 1.7786 | 2.8010 | H8 | 2.6740 | 1.9472 | 0.9590 | 2.9568 | 2.6163 | 2.2980 | 2.8010 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.969 | N1 | C2 | H6 | 107.913 | |
N1 | C2 | H7 | 108.706 | C2 | N1 | H4 | 109.686 | |
C2 | N1 | H5 | 111.177 | C2 | O3 | H8 | 108.314 | |
O3 | C2 | H6 | 110.724 | O3 | C2 | H7 | 104.704 | |
H4 | N1 | H5 | 107.936 | H6 | C2 | H7 | 108.592 |