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 | -568.011857 |
Energy at 298.15K | |
HF Energy | -567.291483 |
Nuclear repulsion energy | 205.205684 |
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' | 3355 | 3135 | 1.74 | 106.66 | 0.21 | 0.35 |
2 | A' | 3325 | 3106 | 0.41 | 92.66 | 0.30 | 0.46 |
3 | A' | 3313 | 3096 | 3.74 | 96.05 | 0.43 | 0.61 |
4 | A' | 1523 | 1423 | 11.56 | 4.78 | 0.44 | 0.61 |
5 | A' | 1440 | 1346 | 31.49 | 15.74 | 0.27 | 0.43 |
6 | A' | 1395 | 1303 | 10.05 | 4.08 | 0.48 | 0.65 |
7 | A' | 1298 | 1213 | 9.63 | 3.43 | 0.53 | 0.69 |
8 | A' | 1183 | 1106 | 4.60 | 5.43 | 0.63 | 0.77 |
9 | A' | 1096 | 1024 | 7.17 | 9.20 | 0.23 | 0.37 |
10 | A' | 921 | 861 | 8.01 | 7.68 | 0.17 | 0.29 |
11 | A' | 907 | 848 | 48.04 | 5.64 | 0.19 | 0.32 |
12 | A' | 789 | 737 | 0.96 | 5.64 | 0.73 | 0.85 |
13 | A' | 636 | 594 | 0.56 | 9.12 | 0.43 | 0.60 |
14 | A" | 877 | 820 | 0.17 | 1.75 | 0.75 | 0.86 |
15 | A" | 801 | 748 | 60.78 | 0.24 | 0.75 | 0.86 |
16 | A" | 726 | 679 | 8.79 | 3.32 | 0.75 | 0.86 |
17 | A" | 612 | 572 | 12.04 | 0.39 | 0.75 | 0.86 |
18 | A" | 475 | 444 | 0.21 | 0.42 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28657 | 0.18261 | 0.11153 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.182 | 0.000 |
C2 | -1.196 | -0.059 | 0.000 |
C3 | 1.214 | -0.022 | 0.000 |
N4 | -0.733 | -1.291 | 0.000 |
C5 | 0.637 | -1.268 | 0.000 |
H6 | -2.246 | 0.186 | 0.000 |
H7 | 2.261 | 0.229 | 0.000 |
H8 | 1.184 | -2.197 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7239 | 1.7100 | 2.5789 | 2.5313 | 2.4568 | 2.4531 | 3.5809 | C2 | 1.7239 | 2.4109 | 1.3152 | 2.1958 | 1.0780 | 3.4687 | 3.1995 | C3 | 1.7100 | 2.4109 | 2.3245 | 1.3730 | 3.4665 | 1.0758 | 2.1758 | N4 | 2.5789 | 1.3152 | 2.3245 | 1.3709 | 2.1137 | 3.3575 | 2.1211 | C5 | 2.5313 | 2.1958 | 1.3730 | 1.3709 | 3.2289 | 2.2081 | 1.0786 | H6 | 2.4568 | 1.0780 | 3.4665 | 2.1137 | 3.2289 | 4.5066 | 4.1767 | H7 | 2.4531 | 3.4687 | 1.0758 | 3.3575 | 2.2081 | 4.5066 | 2.6548 | H8 | 3.5809 | 3.1995 | 2.1758 | 2.1211 | 1.0786 | 4.1767 | 2.6548 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.462 | S1 | C2 | H6 | 120.779 | |
S1 | C3 | C5 | 109.893 | S1 | C3 | H7 | 121.748 | |
C2 | S1 | C3 | 89.188 | C2 | N4 | C5 | 109.651 | |
C3 | C5 | N4 | 115.807 | C3 | C5 | H8 | 124.686 | |
N4 | C2 | H6 | 123.760 | N4 | C5 | H8 | 119.507 | |
C5 | C3 | H7 | 128.360 |