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 | -23.964579 |
Energy at 298.15K | -23.969969 |
HF Energy | -23.540472 |
Nuclear repulsion energy | 40.613091 |
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 | 3656 | 3483 | 6.03 | |||
2 | A | 3540 | 3373 | 5.45 | |||
3 | A | 3296 | 3141 | 14.55 | |||
4 | A | 3209 | 3058 | 11.12 | |||
5 | A | 3182 | 3032 | 7.40 | |||
6 | A | 1722 | 1640 | 99.02 | |||
7 | A | 1680 | 1601 | 47.35 | |||
8 | A | 1467 | 1397 | 2.16 | |||
9 | A | 1335 | 1272 | 10.54 | |||
10 | A | 1305 | 1244 | 27.59 | |||
11 | A | 1083 | 1032 | 9.24 | |||
12 | A | 977 | 931 | 36.88 | |||
13 | A | 958 | 913 | 8.73 | |||
14 | A | 805 | 767 | 227.42 | |||
15 | A | 696 | 663 | 149.71 | |||
16 | A | 640 | 610 | 48.71 | |||
17 | A | 462 | 440 | 3.52 | |||
18 | A | 330 | 315 | 52.19 |
A | B | C |
---|---|---|
1.83173 | 0.32849 | 0.28171 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.259 | -0.202 | 0.016 |
C2 | 0.069 | 0.442 | 0.003 |
N3 | -1.202 | -0.172 | -0.102 |
H4 | 1.324 | -1.288 | 0.026 |
H5 | 2.183 | 0.364 | 0.001 |
H6 | 0.032 | 1.531 | -0.022 |
H7 | -1.177 | -1.155 | 0.158 |
H8 | -1.915 | 0.313 | 0.437 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3527 | 2.4639 | 1.0877 | 1.0836 | 2.1232 | 2.6188 | 3.2422 | C2 | 1.3527 | 1.4161 | 2.1373 | 2.1146 | 1.0891 | 2.0320 | 2.0352 | N3 | 2.4639 | 1.4161 | 2.7647 | 3.4284 | 2.1045 | 1.0178 | 1.0166 | H4 | 1.0877 | 2.1373 | 2.7647 | 1.8617 | 3.1007 | 2.5074 | 3.6359 | H5 | 1.0836 | 2.1146 | 3.4284 | 1.8617 | 2.4465 | 3.6899 | 4.1208 | H6 | 2.1232 | 1.0891 | 2.1045 | 3.1007 | 2.4465 | 2.9509 | 2.3421 | H7 | 2.6188 | 2.0320 | 1.0178 | 2.5074 | 3.6899 | 2.9509 | 1.6667 | H8 | 3.2422 | 2.0352 | 1.0166 | 3.6359 | 4.1208 | 2.3421 | 1.6667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 125.694 | C1 | C2 | H6 | 120.416 | |
C2 | C1 | H4 | 121.907 | C2 | C1 | H5 | 120.031 | |
C2 | N3 | H7 | 112.170 | C2 | N3 | H8 | 112.527 | |
N3 | C2 | H6 | 113.645 | H4 | C1 | H5 | 118.054 | |
H7 | N3 | H8 | 110.023 |