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 | -187.612039 |
Energy at 298.15K | -187.616844 |
HF Energy | -186.972821 |
Nuclear repulsion energy | 102.296016 |
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' | 3516 | 3391 | 3.07 | |||
2 | A' | 3091 | 2981 | 10.64 | |||
3 | A' | 2326 | 2244 | 0.13 | |||
4 | A' | 1672 | 1613 | 22.51 | |||
5 | A' | 1473 | 1421 | 4.35 | |||
6 | A' | 1366 | 1318 | 15.60 | |||
7 | A' | 1130 | 1090 | 12.11 | |||
8 | A' | 953 | 919 | 113.14 | |||
9 | A' | 850 | 820 | 50.71 | |||
10 | A' | 563 | 543 | 9.17 | |||
11 | A' | 213 | 205 | 13.42 | |||
12 | A" | 3603 | 3475 | 6.47 | |||
13 | A" | 3139 | 3028 | 3.66 | |||
14 | A" | 1392 | 1343 | 0.03 | |||
15 | A" | 1200 | 1158 | 0.02 | |||
16 | A" | 896 | 864 | 0.21 | |||
17 | A" | 381 | 368 | 8.48 | |||
18 | A" | 264 | 255 | 50.24 |
A | B | C |
---|---|---|
1.00298 | 0.15544 | 0.14118 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.462 | 0.738 | 0.000 |
C2 | 0.000 | 0.836 | 0.000 |
C3 | 0.723 | -0.472 | 0.000 |
N4 | 1.257 | -1.513 | 0.000 |
H5 | -1.778 | 0.215 | 0.817 |
H6 | -1.778 | 0.215 | -0.817 |
H7 | 0.323 | 1.404 | 0.887 |
H8 | 0.323 | 1.404 | -0.887 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4651 | 2.4981 | 3.5301 | 1.0200 | 1.0200 | 2.1014 | 2.1014 | C2 | 1.4651 | 1.4952 | 2.6643 | 2.0527 | 2.0527 | 1.1014 | 1.1014 | C3 | 2.4981 | 1.4952 | 1.1694 | 2.7195 | 2.7195 | 2.1136 | 2.1136 | N4 | 3.5301 | 2.6643 | 1.1694 | 3.5870 | 3.5870 | 3.1885 | 3.1885 | H5 | 1.0200 | 2.0527 | 2.7195 | 3.5870 | 1.6332 | 2.4151 | 2.9545 | H6 | 1.0200 | 2.0527 | 2.7195 | 3.5870 | 1.6332 | 2.9545 | 2.4151 | H7 | 2.1014 | 1.1014 | 2.1136 | 3.1885 | 2.4151 | 2.9545 | 1.7734 | H8 | 2.1014 | 1.1014 | 2.1136 | 3.1885 | 2.9545 | 2.4151 | 1.7734 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.103 | N1 | C2 | H7 | 109.099 | |
N1 | C2 | H8 | 109.099 | C2 | N1 | H5 | 110.087 | |
C2 | N1 | H6 | 110.087 | C2 | C3 | N4 | 178.248 | |
C3 | C2 | H7 | 108.015 | C3 | C2 | H8 | 108.015 | |
H5 | N1 | H6 | 106.377 | H7 | C2 | H8 | 107.228 |