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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | no |
hartrees | |
---|---|
Energy at 0K | -112.007658 |
Energy at 298.15K | -112.013703 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.989650 |
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' | 3492 | 3459 | ||||
2 | A' | 3487 | 3454 | ||||
3 | A' | 3341 | 3309 | ||||
4 | A' | 3332 | 3301 | ||||
5 | A' | 1784 | 1767 | ||||
6 | A' | 1756 | 1739 | ||||
7 | A' | 1091 | 1080 | ||||
8 | A' | 1017 | 1008 | ||||
9 | A' | 620 | 614 | ||||
10 | A' | 220 | 218 | ||||
11 | A' | 144 | 143 | ||||
12 | A" | 3482 | 3449 | ||||
13 | A" | 3481 | 3448 | ||||
14 | A" | 1814 | 1797 | ||||
15 | A" | 1802 | 1785 | ||||
16 | A" | 335 | 332 | ||||
17 | A" | 224 | 222 | ||||
18 | A" | 155 | 153 |
A | B | C |
---|---|---|
4.55781 | 0.20722 | 0.20238 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.651 | -0.696 | 0.000 |
N2 | -0.000 | -1.490 | 0.000 |
N3 | -0.000 | 1.491 | 0.000 |
H4 | -0.147 | -2.066 | 0.837 |
H5 | -0.147 | -2.066 | -0.837 |
H6 | 0.645 | 0.692 | 0.000 |
H7 | 0.150 | 2.066 | -0.837 |
H8 | 0.150 | 2.066 | 0.837 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0265 | 2.2819 | 1.6825 | 1.6825 | 1.8992 | 2.9952 | 2.9952 | N2 | 1.0265 | 2.9815 | 1.0261 | 1.0261 | 2.2762 | 3.6565 | 3.6565 | N3 | 2.2819 | 2.9815 | 3.6572 | 3.6572 | 1.0266 | 1.0262 | 1.0262 | H4 | 1.6825 | 1.0261 | 3.6572 | 1.6734 | 2.9894 | 4.4679 | 4.1427 | H5 | 1.6825 | 1.0261 | 3.6572 | 1.6734 | 2.9894 | 4.1427 | 4.4679 | H6 | 1.8992 | 2.2762 | 1.0266 | 2.9894 | 2.9894 | 1.6826 | 1.6826 | H7 | 2.9952 | 3.6565 | 1.0262 | 4.4679 | 4.1427 | 1.6826 | 1.6731 | H8 | 2.9952 | 3.6565 | 1.0262 | 4.1427 | 4.4679 | 1.6826 | 1.6731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 110.100 | H1 | N2 | H5 | 110.100 | |
H1 | H3 | N6 | 55.493 | H1 | H3 | H7 | 125.369 | |
H1 | H3 | H8 | 125.369 | N2 | H1 | H3 | 124.123 | |
H4 | N2 | H5 | 109.255 | N6 | H3 | H7 | 110.099 | |
N6 | H3 | H8 | 110.099 | H7 | H3 | H8 | 109.219 |