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 | -169.431628 |
Energy at 298.15K | -169.438242 |
HF Energy | -169.123846 |
Nuclear repulsion energy | 80.854381 |
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 | 3623 | 3371 | 0.41 | |||
2 | A | 3600 | 3350 | 1.03 | |||
3 | A | 3524 | 3279 | 0.34 | |||
4 | A | 3195 | 2973 | 30.44 | |||
5 | A | 3103 | 2888 | 61.06 | |||
6 | A | 1793 | 1668 | 24.76 | |||
7 | A | 1605 | 1494 | 0.58 | |||
8 | A | 1481 | 1378 | 28.46 | |||
9 | A | 1454 | 1353 | 0.15 | |||
10 | A | 1428 | 1329 | 6.26 | |||
11 | A | 1204 | 1120 | 17.81 | |||
12 | A | 1120 | 1042 | 34.80 | |||
13 | A | 1002 | 932 | 188.20 | |||
14 | A | 927 | 862 | 8.51 | |||
15 | A | 743 | 692 | 242.75 | |||
16 | A | 462 | 430 | 55.99 | |||
17 | A | 434 | 404 | 161.51 | |||
18 | A | 336 | 312 | 78.31 |
A | B | C |
---|---|---|
1.26839 | 0.30470 | 0.27472 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.240 | -0.171 | -0.022 |
C2 | -0.025 | 0.543 | 0.053 |
O3 | -1.238 | -0.259 | -0.115 |
H4 | 1.361 | -0.672 | -0.897 |
H5 | 1.428 | -0.774 | 0.774 |
H6 | -0.046 | 1.086 | 1.003 |
H7 | -0.071 | 1.260 | -0.764 |
H8 | -1.299 | -0.889 | 0.641 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4546 | 2.4818 | 1.0158 | 1.0162 | 2.0698 | 2.0770 | 2.7204 | C2 | 1.4546 | 1.4639 | 2.0739 | 2.0890 | 1.0944 | 1.0878 | 2.0040 | O3 | 2.4818 | 1.4639 | 2.7458 | 2.8568 | 2.1170 | 2.0225 | 0.9856 | H4 | 1.0158 | 2.0739 | 2.7458 | 1.6756 | 2.9464 | 2.4080 | 3.0802 | H5 | 1.0162 | 2.0890 | 2.8568 | 1.6756 | 2.3839 | 2.9571 | 2.7318 | H6 | 2.0698 | 1.0944 | 2.1170 | 2.9464 | 2.3839 | 1.7754 | 2.3664 | H7 | 2.0770 | 1.0878 | 2.0225 | 2.4080 | 2.9571 | 1.7754 | 2.8452 | H8 | 2.7204 | 2.0040 | 0.9856 | 3.0802 | 2.7318 | 2.3664 | 2.8452 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.499 | N1 | C2 | H6 | 107.746 | |
N1 | C2 | H7 | 108.704 | C2 | N1 | H4 | 112.970 | |
C2 | N1 | H5 | 114.266 | C2 | O3 | H8 | 108.207 | |
O3 | C2 | H6 | 110.864 | O3 | C2 | H7 | 103.885 | |
H4 | N1 | H5 | 111.098 | H6 | C2 | H7 | 108.902 |