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 | -95.696944 |
Energy at 298.15K | -95.702578 |
HF Energy | -95.252914 |
Nuclear repulsion energy | 41.958636 |
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' | 3498 | 3390 | ||||
2 | A' | 3086 | 2991 | ||||
3 | A' | 3000 | 2908 | ||||
4 | A' | 1664 | 1613 | ||||
5 | A' | 1508 | 1461 | ||||
6 | A' | 1456 | 1411 | ||||
7 | A' | 1186 | 1150 | ||||
8 | A' | 1064 | 1031 | ||||
9 | A' | 876 | 849 | ||||
10 | A" | 3582 | 3472 | ||||
11 | A" | 3123 | 3027 | ||||
12 | A" | 1528 | 1481 | ||||
13 | A" | 1357 | 1315 | ||||
14 | A" | 975 | 945 | ||||
15 | A" | 301 | 292 |
A | B | C |
---|---|---|
3.44751 | 0.75698 | 0.72947 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.053 | 0.706 | 0.000 |
N2 | 0.053 | -0.763 | 0.000 |
H3 | -0.941 | 1.172 | 0.000 |
H4 | 0.593 | 1.063 | 0.878 |
H5 | 0.593 | 1.063 | -0.878 |
H6 | -0.464 | -1.096 | -0.806 |
H7 | -0.464 | -1.096 | 0.806 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4691 | 1.0970 | 1.0908 | 1.0908 | 2.0409 | 2.0409 | N2 | 1.4691 | 2.1750 | 2.0966 | 2.0966 | 1.0139 | 1.0139 | H3 | 1.0970 | 2.1750 | 1.7703 | 1.7703 | 2.4539 | 2.4539 | H4 | 1.0908 | 2.0966 | 1.7703 | 1.7563 | 2.9350 | 2.4045 | H5 | 1.0908 | 2.0966 | 1.7703 | 1.7563 | 2.4045 | 2.9350 | H6 | 2.0409 | 1.0139 | 2.4539 | 2.9350 | 2.4045 | 1.6127 | H7 | 2.0409 | 1.0139 | 2.4539 | 2.4045 | 2.9350 | 1.6127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.183 | C1 | N2 | H7 | 109.183 | |
N2 | C1 | H3 | 115.126 | N2 | C1 | H4 | 109.074 | |
N2 | C1 | H5 | 109.074 | H3 | C1 | H4 | 108.029 | |
H3 | C1 | H5 | 108.029 | H4 | C1 | H5 | 107.228 | |
H6 | N2 | H7 | 105.366 |