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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -132.955735 |
Energy at 298.15K | -132.959601 |
HF Energy | -132.493031 |
Nuclear repulsion energy | 63.485843 |
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' | 3164 | 3164 | 9.25 | |||
2 | A' | 3057 | 3057 | 8.85 | |||
3 | A' | 3035 | 3035 | 16.92 | |||
4 | A' | 1721 | 1721 | 1.25 | |||
5 | A' | 1472 | 1472 | 8.38 | |||
6 | A' | 1387 | 1387 | 2.11 | |||
7 | A' | 1251 | 1251 | 2.34 | |||
8 | A' | 1069 | 1069 | 9.63 | |||
9 | A' | 923 | 923 | 1.83 | |||
10 | A' | 431 | 431 | 18.52 | |||
11 | A" | 3134 | 3134 | 11.18 | |||
12 | A" | 1474 | 1474 | 7.17 | |||
13 | A" | 1064 | 1064 | 1.74 | |||
14 | A" | 737 | 737 | 9.46 | |||
15 | A" | 186 | 186 | 2.30 |
A | B | C |
---|---|---|
1.85364 | 0.34239 | 0.30584 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.489 | 0.000 |
C2 | -0.853 | -0.769 | 0.000 |
N3 | 1.265 | 0.491 | 0.000 |
H4 | -0.523 | 1.465 | 0.000 |
H5 | -0.215 | -1.665 | 0.000 |
H6 | -1.500 | -0.779 | 0.892 |
H7 | -1.500 | -0.779 | -0.892 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5201 | 1.2649 | 1.1077 | 2.1648 | 2.1568 | 2.1568 | C2 | 1.5201 | 2.4645 | 2.2588 | 1.0994 | 1.1022 | 1.1022 | N3 | 1.2649 | 2.4645 | 2.0363 | 2.6154 | 3.1704 | 3.1704 | H4 | 1.1077 | 2.2588 | 2.0363 | 3.1454 | 2.6046 | 2.6046 | H5 | 2.1648 | 1.0994 | 2.6154 | 3.1454 | 1.7977 | 1.7977 | H6 | 2.1568 | 1.1022 | 3.1704 | 2.6046 | 1.7977 | 1.7848 | H7 | 2.1568 | 1.1022 | 3.1704 | 2.6046 | 1.7977 | 1.7848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.427 | C1 | C2 | H6 | 109.641 | |
C1 | C2 | H7 | 109.641 | C2 | C1 | N3 | 124.232 | |
C2 | C1 | H4 | 117.675 | N3 | C1 | H4 | 118.093 | |
H5 | C2 | H6 | 109.483 | H5 | C2 | H7 | 109.483 | |
H6 | C2 | H7 | 108.128 |