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 | -565.860754 |
Energy at 298.15K | |
HF Energy | -565.681184 |
Nuclear repulsion energy | 203.126234 |
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' | 3313 | 3313 | 2.59 | 129.97 | 0.16 | 0.27 |
2 | A' | 3288 | 3288 | 1.36 | 72.71 | 0.25 | 0.40 |
3 | A' | 3285 | 3285 | 1.51 | 86.99 | 0.73 | 0.84 |
4 | A' | 1475 | 1475 | 5.43 | 6.53 | 0.21 | 0.35 |
5 | A' | 1402 | 1402 | 7.16 | 9.43 | 0.18 | 0.31 |
6 | A' | 1334 | 1334 | 32.72 | 16.13 | 0.36 | 0.53 |
7 | A' | 1290 | 1290 | 5.80 | 3.68 | 0.61 | 0.76 |
8 | A' | 1167 | 1167 | 6.49 | 9.12 | 0.64 | 0.78 |
9 | A' | 1037 | 1037 | 1.84 | 5.29 | 0.29 | 0.45 |
10 | A' | 896 | 896 | 5.92 | 1.73 | 0.20 | 0.33 |
11 | A' | 861 | 861 | 59.07 | 9.25 | 0.26 | 0.41 |
12 | A' | 736 | 736 | 1.03 | 5.97 | 0.75 | 0.86 |
13 | A' | 622 | 622 | 6.11 | 13.16 | 0.35 | 0.52 |
14 | A" | 949 | 949 | 0.03 | 1.12 | 0.75 | 0.86 |
15 | A" | 840 | 840 | 59.85 | 0.63 | 0.75 | 0.86 |
16 | A" | 776 | 776 | 33.66 | 3.97 | 0.75 | 0.86 |
17 | A" | 635 | 635 | 15.00 | 1.13 | 0.75 | 0.86 |
18 | A" | 488 | 488 | 0.00 | 0.65 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.27871 | 0.17966 | 0.10924 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.195 | 0.000 |
C2 | -1.217 | -0.067 | 0.000 |
C3 | 1.224 | -0.030 | 0.000 |
N4 | -0.744 | -1.296 | 0.000 |
C5 | 0.660 | -1.277 | 0.000 |
H6 | -2.265 | 0.180 | 0.000 |
H7 | 2.272 | 0.219 | 0.000 |
H8 | 1.200 | -2.209 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7537 | 1.7319 | 2.5996 | 2.5588 | 2.4823 | 2.4723 | 3.6091 | C2 | 1.7537 | 2.4417 | 1.3165 | 2.2331 | 1.0770 | 3.5006 | 3.2292 | C3 | 1.7319 | 2.4417 | 2.3399 | 1.3689 | 3.4959 | 1.0766 | 2.1789 | N4 | 2.5996 | 1.3165 | 2.3399 | 1.4037 | 2.1199 | 3.3746 | 2.1474 | C5 | 2.5588 | 2.2331 | 1.3689 | 1.4037 | 3.2682 | 2.1993 | 1.0769 | H6 | 2.4823 | 1.0770 | 3.4959 | 2.1199 | 3.2682 | 4.5372 | 4.2090 | H7 | 2.4723 | 3.5006 | 1.0766 | 3.3746 | 2.1993 | 4.5372 | 2.6540 | H8 | 3.6091 | 3.2292 | 2.1789 | 2.1474 | 1.0769 | 4.2090 | 2.6540 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 114.967 | S1 | C2 | H6 | 120.663 | |
S1 | C3 | C5 | 110.672 | S1 | C3 | H7 | 121.593 | |
C2 | S1 | C3 | 88.934 | C2 | N4 | C5 | 110.316 | |
C3 | C5 | N4 | 115.111 | C3 | C5 | H8 | 125.550 | |
N4 | C2 | H6 | 124.370 | N4 | C5 | H8 | 119.339 | |
C5 | C3 | H7 | 127.734 |