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 | -23.373513 |
Energy at 298.15K | -23.377000 |
HF Energy | -23.139704 |
Nuclear repulsion energy | 34.372962 |
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' | 3205 | 3128 | 21.18 | |||
2 | A' | 3157 | 3081 | 4.62 | |||
3 | A' | 3092 | 3017 | 5.66 | |||
4 | A' | 2517 | 2457 | 21.79 | |||
5 | A' | 1591 | 1553 | 24.51 | |||
6 | A' | 1435 | 1401 | 13.44 | |||
7 | A' | 1313 | 1281 | 1.96 | |||
8 | A' | 1080 | 1054 | 26.39 | |||
9 | A' | 877 | 856 | 9.19 | |||
10 | A' | 651 | 635 | 12.87 | |||
11 | A' | 366 | 357 | 3.48 | |||
12 | A" | 978 | 954 | 59.91 | |||
13 | A" | 793 | 774 | 48.17 | |||
14 | A" | 559 | 545 | 12.90 | |||
15 | A" | 194 | 189 | 25.96 |
A | B | C |
---|---|---|
1.57927 | 0.17911 | 0.16087 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.325 | 1.153 | 0.000 |
C2 | 0.000 | 0.810 | 0.000 |
S3 | -0.713 | -0.899 | 0.000 |
H4 | 2.127 | 0.409 | 0.000 |
H5 | 1.614 | 2.207 | 0.000 |
H6 | -0.792 | 1.563 | 0.000 |
H7 | 0.500 | -1.578 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3689 | 2.8919 | 1.0937 | 1.0926 | 2.1565 | 2.8531 | C2 | 1.3689 | 1.8518 | 2.1649 | 2.1344 | 1.0926 | 2.4401 | S3 | 2.8919 | 1.8518 | 3.1269 | 3.8805 | 2.4634 | 1.3895 | H4 | 1.0937 | 2.1649 | 3.1269 | 1.8691 | 3.1390 | 2.5691 | H5 | 1.0926 | 2.1344 | 3.8805 | 1.8691 | 2.4905 | 3.9455 | H6 | 2.1565 | 1.0926 | 2.4634 | 3.1390 | 2.4905 | 3.3965 | H7 | 2.8531 | 2.4401 | 1.3895 | 2.5691 | 3.9455 | 3.3965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.126 | C1 | C2 | H6 | 121.944 | |
C2 | C1 | H4 | 122.679 | C2 | C1 | H5 | 119.827 | |
C2 | S3 | H7 | 96.633 | S3 | C2 | H6 | 110.930 | |
H4 | C1 | H5 | 117.494 |