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 | Cs | 1A' |
hartrees | |
---|---|
Energy at 0K | -207.519444 |
Energy at 298.15K | |
HF Energy | -206.859261 |
Nuclear repulsion energy | 104.075316 |
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' | 3177 | 3035 | 15.89 | |||
2 | A' | 3075 | 2937 | 46.24 | |||
3 | A' | 2365 | 2259 | 1116.53 | |||
4 | A' | 1535 | 1466 | 0.51 | |||
5 | A' | 1505 | 1438 | 25.46 | |||
6 | A' | 1489 | 1423 | 31.92 | |||
7 | A' | 1185 | 1132 | 24.74 | |||
8 | A' | 898 | 858 | 32.57 | |||
9 | A' | 655 | 626 | 33.11 | |||
10 | A' | 170 | 162 | 20.47 | |||
11 | A" | 3146 | 3005 | 22.81 | |||
12 | A" | 1528 | 1460 | 5.41 | |||
13 | A" | 1158 | 1106 | 1.11 | |||
14 | A" | 607 | 580 | 29.78 | |||
15 | A" | 66 | 63 | 2.34 |
A | B | C |
---|---|---|
2.47993 | 0.14682 | 0.14234 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.376 | 1.049 | 0.000 |
N2 | 0.000 | 0.602 | 0.000 |
C3 | -0.575 | -0.452 | 0.000 |
O4 | -1.248 | -1.415 | 0.000 |
H5 | 1.387 | 2.137 | 0.000 |
H6 | 1.898 | 0.692 | 0.889 |
H7 | 1.898 | 0.692 | -0.889 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4464 | 2.4616 | 3.5991 | 1.0876 | 1.0912 | 1.0912 | N2 | 1.4464 | 1.2011 | 2.3718 | 2.0684 | 2.0975 | 2.0975 | C3 | 2.4616 | 1.2011 | 1.1743 | 3.2484 | 2.8661 | 2.8661 | O4 | 3.5991 | 2.3718 | 1.1743 | 4.4221 | 3.8889 | 3.8889 | H5 | 1.0876 | 2.0684 | 3.2484 | 4.4221 | 1.7715 | 1.7715 | H6 | 1.0912 | 2.0975 | 2.8661 | 3.8889 | 1.7715 | 1.7784 | H7 | 1.0912 | 2.0975 | 2.8661 | 3.8889 | 1.7715 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 136.606 | N2 | C1 | H5 | 108.596 | |
N2 | C1 | H6 | 110.723 | N2 | C1 | H7 | 110.723 | |
N2 | C3 | O4 | 173.646 | H5 | C1 | H6 | 108.799 | |
H5 | C1 | H7 | 108.799 | H6 | C1 | H7 | 109.155 |