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 | -133.524689 |
Energy at 298.15K | -133.530223 |
HF Energy | -133.070656 |
Nuclear repulsion energy | 71.712179 |
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' | 3220 | 3060 | 28.47 | |||
2 | A' | 3155 | 2999 | 26.37 | |||
3 | A' | 3059 | 2907 | 49.38 | |||
4 | A' | 3037 | 2886 | 43.74 | |||
5 | A' | 1705 | 1621 | 15.15 | |||
6 | A' | 1507 | 1432 | 17.79 | |||
7 | A' | 1480 | 1406 | 1.38 | |||
8 | A' | 1435 | 1364 | 2.85 | |||
9 | A' | 1237 | 1176 | 16.63 | |||
10 | A' | 1122 | 1067 | 0.44 | |||
11 | A' | 997 | 948 | 11.55 | |||
12 | A' | 487 | 463 | 5.09 | |||
13 | A" | 3185 | 3027 | 14.60 | |||
14 | A" | 1481 | 1408 | 4.05 | |||
15 | A" | 1143 | 1086 | 1.21 | |||
16 | A" | 1054 | 1002 | 16.83 | |||
17 | A" | 703 | 668 | 0.99 | |||
18 | A" | 217 | 207 | 6.48 |
A | B | C |
---|---|---|
1.70250 | 0.35667 | 0.31216 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.076 | -0.409 | 0.000 |
N2 | 0.000 | 0.573 | 0.000 |
C3 | 1.190 | 0.097 | 0.000 |
H4 | -0.719 | -1.459 | 0.000 |
H5 | -1.710 | -0.244 | 0.886 |
H6 | -1.710 | -0.244 | -0.886 |
H7 | 1.417 | -0.988 | 0.000 |
H8 | 2.041 | 0.791 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4570 | 2.3216 | 1.1087 | 1.1015 | 1.1015 | 2.5595 | 3.3397 | N2 | 1.4570 | 1.2815 | 2.1556 | 2.0922 | 2.0922 | 2.1083 | 2.0522 | C3 | 2.3216 | 1.2815 | 2.4628 | 3.0512 | 3.0512 | 1.1083 | 1.0979 | H4 | 1.1087 | 2.1556 | 2.4628 | 1.8000 | 1.8000 | 2.1878 | 3.5607 | H5 | 1.1015 | 2.0922 | 3.0512 | 1.8000 | 1.7714 | 3.3340 | 3.9904 | H6 | 1.1015 | 2.0922 | 3.0512 | 1.8000 | 1.7714 | 3.3340 | 3.9904 | H7 | 2.5595 | 2.1083 | 1.1083 | 2.1878 | 3.3340 | 3.3340 | 1.8848 | H8 | 3.3397 | 2.0522 | 1.0979 | 3.5607 | 3.9904 | 3.9904 | 1.8848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 115.795 | N2 | C1 | H4 | 113.621 | |
N2 | C1 | H5 | 108.928 | N2 | C1 | H6 | 108.928 | |
N2 | C3 | H7 | 123.651 | N2 | C3 | H8 | 118.988 | |
H4 | C1 | H5 | 109.056 | H4 | C1 | H6 | 109.056 | |
H5 | C1 | H6 | 107.044 | H7 | C3 | H8 | 117.361 |