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 | -171.582021 |
Energy at 298.15K | |
HF Energy | -170.977209 |
Nuclear repulsion energy | 101.944393 |
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' | 3184 | 3086 | 14.93 | 63.38 | 0.70 | 0.82 |
2 | A' | 3096 | 3000 | 7.27 | 110.77 | 0.06 | 0.11 |
3 | A' | 3085 | 2990 | 14.83 | 182.38 | 0.00 | 0.01 |
4 | A' | 2171 | 2104 | 0.02 | 62.07 | 0.16 | 0.28 |
5 | A' | 1497 | 1451 | 4.33 | 2.68 | 0.74 | 0.85 |
6 | A' | 1466 | 1420 | 4.50 | 7.53 | 0.72 | 0.83 |
7 | A' | 1402 | 1359 | 1.28 | 0.88 | 0.26 | 0.41 |
8 | A' | 1334 | 1293 | 3.78 | 2.13 | 0.37 | 0.54 |
9 | A' | 1095 | 1061 | 2.68 | 7.39 | 0.12 | 0.21 |
10 | A' | 1036 | 1004 | 0.60 | 3.22 | 0.56 | 0.72 |
11 | A' | 849 | 823 | 0.09 | 7.01 | 0.06 | 0.11 |
12 | A' | 529 | 512 | 0.52 | 1.23 | 0.14 | 0.24 |
13 | A' | 202 | 196 | 3.88 | 1.90 | 0.72 | 0.84 |
14 | A" | 3187 | 3089 | 13.69 | 21.20 | 0.75 | 0.86 |
15 | A" | 3149 | 3052 | 0.54 | 77.77 | 0.75 | 0.86 |
16 | A" | 1491 | 1445 | 6.86 | 5.02 | 0.75 | 0.86 |
17 | A" | 1284 | 1244 | 0.01 | 1.93 | 0.75 | 0.86 |
18 | A" | 1107 | 1073 | 0.55 | 0.12 | 0.75 | 0.86 |
19 | A" | 783 | 759 | 2.16 | 0.34 | 0.75 | 0.86 |
20 | A" | 374 | 362 | 0.19 | 1.07 | 0.75 | 0.86 |
21 | A" | 224 | 217 | 1.00 | 0.39 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.90836 | 0.15475 | 0.13918 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.515 | 0.567 | 0.000 |
C2 | 0.000 | 0.830 | 0.000 |
C3 | -0.770 | -0.426 | 0.000 |
N4 | -1.365 | -1.452 | 0.000 |
H5 | 2.058 | 1.522 | 0.000 |
H6 | 1.810 | -0.004 | 0.891 |
H7 | 1.810 | -0.004 | -0.891 |
H8 | -0.294 | 1.411 | 0.887 |
H9 | -0.294 | 1.411 | -0.887 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5372 | 2.4912 | 3.5164 | 1.0990 | 1.0986 | 1.0986 | 2.1840 | 2.1840 | C2 | 1.5372 | 1.4728 | 2.6583 | 2.1710 | 2.1827 | 2.1827 | 1.1005 | 1.1005 | C3 | 2.4912 | 1.4728 | 1.1857 | 3.4339 | 2.7621 | 2.7621 | 2.0948 | 2.0948 | N4 | 3.5164 | 2.6583 | 1.1857 | 4.5339 | 3.6010 | 3.6010 | 3.1829 | 3.1829 | H5 | 1.0990 | 2.1710 | 3.4339 | 4.5339 | 1.7847 | 1.7847 | 2.5153 | 2.5153 | H6 | 1.0986 | 2.1827 | 2.7621 | 3.6010 | 1.7847 | 1.7821 | 2.5354 | 3.0965 | H7 | 1.0986 | 2.1827 | 2.7621 | 3.6010 | 1.7847 | 1.7821 | 3.0965 | 2.5354 | H8 | 2.1840 | 1.1005 | 2.0948 | 3.1829 | 2.5153 | 2.5354 | 3.0965 | 1.7733 | H9 | 2.1840 | 1.1005 | 2.0948 | 3.1829 | 2.5153 | 3.0965 | 2.5354 | 1.7733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.696 | C1 | C2 | H8 | 110.695 | |
C1 | C2 | H9 | 110.695 | C2 | C1 | H5 | 109.759 | |
C2 | C1 | H6 | 110.706 | C2 | C1 | H7 | 110.706 | |
C2 | C3 | N4 | 178.544 | C3 | C2 | H8 | 108.121 | |
C3 | C2 | H9 | 108.121 | H5 | C1 | H6 | 108.604 | |
H5 | C1 | H7 | 108.604 | H6 | C1 | H7 | 108.403 | |
H8 | C2 | H9 | 107.358 |