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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.877749 |
Energy at 298.15K | |
HF Energy | -835.299392 |
Nuclear repulsion energy | 141.835558 |
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 | 3110 | 2927 | 8.05 | |||
2 | A | 2729 | 2568 | 0.30 | |||
3 | A | 1476 | 1389 | 0.74 | |||
4 | A | 1220 | 1148 | 0.46 | |||
5 | A | 919 | 865 | 3.70 | |||
6 | A | 654 | 616 | 2.89 | |||
7 | A | 296 | 279 | 9.45 | |||
8 | A | 221 | 208 | 4.51 | |||
9 | B | 3166 | 2980 | 1.30 | |||
10 | B | 2728 | 2568 | 0.88 | |||
11 | B | 1280 | 1205 | 22.45 | |||
12 | B | 1020 | 960 | 16.71 | |||
13 | B | 793 | 746 | 17.21 | |||
14 | B | 723 | 681 | 0.42 | |||
15 | B | 242 | 228 | 33.43 |
A | B | C |
---|---|---|
0.88609 | 0.10593 | 0.09897 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.783 |
S2 | 0.000 | 1.542 | -0.179 |
S3 | 0.000 | -1.542 | -0.179 |
H4 | 0.878 | -0.052 | 1.421 |
H5 | -0.878 | 0.052 | 1.421 |
H6 | 1.095 | 1.262 | -0.898 |
H7 | -1.095 | -1.262 | -0.898 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8174 | 1.8174 | 1.0866 | 1.0866 | 2.3707 | 2.3707 | S2 | 1.8174 | 3.0831 | 2.4233 | 2.3559 | 1.3394 | 3.0948 | S3 | 1.8174 | 3.0831 | 2.3559 | 2.4233 | 3.0948 | 1.3394 | H4 | 1.0866 | 2.4233 | 2.3559 | 1.7595 | 2.6747 | 3.2768 | H5 | 1.0866 | 2.3559 | 2.4233 | 1.7595 | 3.2768 | 2.6747 | H6 | 2.3707 | 1.3394 | 3.0948 | 2.6747 | 3.2768 | 3.3422 | H7 | 2.3707 | 3.0948 | 1.3394 | 3.2768 | 2.6747 | 3.3422 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.172 | C1 | S3 | H7 | 96.172 | |
S2 | C1 | S3 | 116.038 | S2 | C1 | H4 | 110.587 | |
S2 | C1 | H5 | 105.669 | S3 | C1 | H4 | 105.669 | |
S3 | C1 | H5 | 110.587 | H4 | C1 | H5 | 108.123 |