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 | -169.505894 |
Energy at 298.15K | -169.510317 |
HF Energy | -168.876705 |
Nuclear repulsion energy | 75.019162 |
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 | 3453 | 3300 | 1.13 | |||
2 | A | 3213 | 3070 | 22.21 | |||
3 | A | 3119 | 2980 | 29.72 | |||
4 | A | 1569 | 1499 | 2.05 | |||
5 | A | 1381 | 1319 | 25.38 | |||
6 | A | 1301 | 1243 | 35.04 | |||
7 | A | 1276 | 1219 | 9.66 | |||
8 | A | 1245 | 1190 | 1.76 | |||
9 | A | 1112 | 1063 | 8.79 | |||
10 | A | 987 | 943 | 17.12 | |||
11 | A | 933 | 892 | 30.39 | |||
12 | A | 781 | 746 | 5.17 |
A | B | C |
---|---|---|
0.89008 | 0.82230 | 0.49116 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.689 | -0.327 | 0.016 |
N2 | -0.728 | -0.451 | -0.161 |
O3 | -0.041 | 0.859 | 0.021 |
H4 | 1.132 | -0.615 | 0.964 |
H5 | 1.289 | -0.518 | -0.865 |
H6 | -1.126 | -0.622 | 0.762 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4332 | 1.3924 | 1.0851 | 1.0833 | 1.9839 | N2 | 1.4332 | 1.4899 | 2.1800 | 2.1371 | 1.0199 | O3 | 1.3924 | 1.4899 | 2.1068 | 2.1094 | 1.9798 | H4 | 1.0851 | 2.1800 | 2.1068 | 1.8383 | 2.2666 | H5 | 1.0833 | 2.1371 | 2.1094 | 1.8383 | 2.9135 | H6 | 1.9839 | 1.0199 | 1.9798 | 2.2666 | 2.9135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.851 | C1 | N2 | H6 | 106.729 | |
C1 | O3 | N2 | 59.523 | N2 | C1 | O3 | 63.627 | |
N2 | C1 | H4 | 119.266 | N2 | C1 | H5 | 115.559 | |
O3 | C1 | H4 | 115.955 | O3 | C1 | H5 | 116.317 | |
O3 | N2 | H6 | 102.538 | H4 | C1 | H5 | 115.940 |