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 | -170.712061 |
Energy at 298.15K | -170.718686 |
HF Energy | -170.095359 |
Nuclear repulsion energy | 82.479801 |
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 | 3916 | 3709 | 21.08 | |||
2 | A | 3655 | 3462 | 2.77 | |||
3 | A | 3567 | 3379 | 0.99 | |||
4 | A | 3174 | 3007 | 25.41 | |||
5 | A | 3096 | 2932 | 48.45 | |||
6 | A | 1707 | 1617 | 25.08 | |||
7 | A | 1550 | 1468 | 0.17 | |||
8 | A | 1465 | 1388 | 45.21 | |||
9 | A | 1426 | 1350 | 0.78 | |||
10 | A | 1417 | 1342 | 3.76 | |||
11 | A | 1197 | 1134 | 21.29 | |||
12 | A | 1146 | 1086 | 31.91 | |||
13 | A | 1082 | 1024 | 204.23 | |||
14 | A | 931 | 882 | 3.28 | |||
15 | A | 883 | 836 | 134.94 | |||
16 | A | 487 | 461 | 44.39 | |||
17 | A | 403 | 382 | 103.35 | |||
18 | A | 298 | 282 | 61.07 |
A | B | C |
---|---|---|
1.28563 | 0.32234 | 0.28901 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.227 | -0.156 | -0.020 |
C2 | -0.037 | 0.537 | 0.047 |
O3 | -1.191 | -0.266 | -0.115 |
H4 | 1.253 | -0.719 | -0.862 |
H5 | 1.322 | -0.795 | 0.760 |
H6 | -0.072 | 1.086 | 0.994 |
H7 | -0.080 | 1.259 | -0.769 |
H8 | -1.262 | -0.832 | 0.655 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4428 | 2.4221 | 1.0131 | 1.0129 | 2.0632 | 2.0664 | 2.6656 | C2 | 1.4428 | 1.4153 | 2.0169 | 2.0317 | 1.0950 | 1.0903 | 1.9346 | O3 | 2.4221 | 1.4153 | 2.5954 | 2.7125 | 2.0758 | 1.9973 | 0.9574 | H4 | 1.0131 | 2.0169 | 2.5954 | 1.6251 | 2.9081 | 2.3872 | 2.9387 | H5 | 1.0129 | 2.0317 | 2.7125 | 1.6251 | 2.3524 | 2.9189 | 2.5859 | H6 | 2.0632 | 1.0950 | 2.0758 | 2.9081 | 2.3524 | 1.7713 | 2.2819 | H7 | 2.0664 | 1.0903 | 1.9973 | 2.3872 | 2.9189 | 1.7713 | 2.7919 | H8 | 2.6656 | 1.9346 | 0.9574 | 2.9387 | 2.5859 | 2.2819 | 2.7919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.872 | N1 | C2 | H6 | 107.999 | |
N1 | C2 | H7 | 108.519 | C2 | N1 | H4 | 109.166 | |
C2 | N1 | H5 | 110.429 | C2 | O3 | H8 | 107.678 | |
O3 | C2 | H6 | 110.922 | O3 | C2 | H7 | 104.969 | |
H4 | N1 | H5 | 106.660 | H6 | C2 | H7 | 108.293 |