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 | -203.536473 |
Energy at 298.15K | -203.541120 |
HF Energy | -202.884146 |
Nuclear repulsion energy | 108.162448 |
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' | 3223 | 3031 | 10.11 | |||
2 | A' | 3075 | 2892 | 43.14 | |||
3 | A' | 2373 | 2231 | 523.01 | |||
4 | A' | 1502 | 1413 | 17.28 | |||
5 | A' | 1463 | 1376 | 9.83 | |||
6 | A' | 1362 | 1281 | 142.79 | |||
7 | A' | 1166 | 1096 | 12.22 | |||
8 | A' | 980 | 921 | 16.99 | |||
9 | A' | 691 | 650 | 4.52 | |||
10 | A' | 253 | 238 | 4.80 | |||
11 | A" | 3149 | 2961 | 33.72 | |||
12 | A" | 1503 | 1413 | 6.24 | |||
13 | A" | 1114 | 1048 | 0.96 | |||
14 | A" | 589 | 554 | 13.21 | |||
15 | A" | 105 | 98 | 0.65 |
A | B | C |
---|---|---|
1.39569 | 0.18263 | 0.16670 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.063 | -1.542 | 0.000 |
N2 | 0.722 | -0.293 | 0.000 |
N3 | 0.000 | 0.717 | 0.000 |
N4 | -0.563 | 1.701 | 0.000 |
H5 | 0.661 | -2.366 | 0.000 |
H6 | -0.698 | -1.631 | 0.899 |
H7 | -0.698 | -1.631 | -0.899 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4752 | 2.2605 | 3.2819 | 1.0968 | 1.1042 | 1.1042 | N2 | 1.4752 | 1.2414 | 2.3719 | 2.0746 | 2.1482 | 2.1482 | N3 | 2.2605 | 1.2414 | 1.1335 | 3.1539 | 2.6098 | 2.6098 | N4 | 3.2819 | 2.3719 | 1.1335 | 4.2478 | 3.4543 | 3.4543 | H5 | 1.0968 | 2.0746 | 3.1539 | 4.2478 | 1.7875 | 1.7875 | H6 | 1.1042 | 2.1482 | 2.6098 | 3.4543 | 1.7875 | 1.7972 | H7 | 1.1042 | 2.1482 | 2.6098 | 3.4543 | 1.7875 | 1.7972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 112.348 | N2 | C1 | H5 | 106.602 | |
N2 | C1 | H6 | 111.978 | N2 | C1 | H7 | 111.978 | |
N2 | N3 | N4 | 174.226 | H5 | C1 | H6 | 108.612 | |
H5 | C1 | H7 | 108.612 | H6 | C1 | H7 | 108.934 |