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 | -475.915645 |
Energy at 298.15K | -475.919339 |
HF Energy | -475.540821 |
Nuclear repulsion energy | 93.154786 |
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' | 3316 | 3127 | 6.15 | |||
2 | A' | 3251 | 3066 | 3.60 | |||
3 | A' | 3219 | 3035 | 1.71 | |||
4 | A' | 2782 | 2623 | 9.14 | |||
5 | A' | 1684 | 1588 | 24.03 | |||
6 | A' | 1473 | 1389 | 7.85 | |||
7 | A' | 1346 | 1269 | 0.82 | |||
8 | A' | 1117 | 1053 | 26.19 | |||
9 | A' | 930 | 877 | 7.47 | |||
10 | A' | 732 | 690 | 15.60 | |||
11 | A' | 391 | 369 | 4.10 | |||
12 | A" | 1011 | 953 | 27.92 | |||
13 | A" | 875 | 825 | 41.59 | |||
14 | A" | 610 | 575 | 11.82 | |||
15 | A" | 261 | 246 | 21.03 |
A | B | C |
---|---|---|
1.67155 | 0.19312 | 0.17312 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.298 | 1.095 | 0.000 |
C2 | 0.000 | 0.764 | 0.000 |
S3 | -0.698 | -0.853 | 0.000 |
H4 | 2.089 | 0.352 | 0.000 |
H5 | 1.594 | 2.138 | 0.000 |
H6 | -0.767 | 1.533 | 0.000 |
H7 | 0.466 | -1.521 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3393 | 2.7891 | 1.0856 | 1.0840 | 2.1108 | 2.7445 | C2 | 1.3393 | 1.7615 | 2.1292 | 2.1042 | 1.0865 | 2.3315 | S3 | 2.7891 | 1.7615 | 3.0364 | 3.7682 | 2.3877 | 1.3419 | H4 | 1.0856 | 2.1292 | 3.0364 | 1.8535 | 3.0909 | 2.4775 | H5 | 1.0840 | 2.1042 | 3.7682 | 1.8535 | 2.4370 | 3.8281 | H6 | 2.1108 | 1.0865 | 2.3877 | 3.0909 | 2.4370 | 3.2935 | H7 | 2.7445 | 2.3315 | 1.3419 | 2.4775 | 3.8281 | 3.2935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.658 | C1 | C2 | H6 | 120.601 | |
C2 | C1 | H4 | 122.477 | C2 | C1 | H5 | 120.161 | |
C2 | S3 | H7 | 96.467 | S3 | C2 | H6 | 111.741 | |
H4 | C1 | H5 | 117.362 |