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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -627.411345 |
Energy at 298.15K | |
HF Energy | -626.487117 |
Nuclear repulsion energy | 270.395366 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3188 | 3068 | ||||
2 | A1 | 3076 | 2961 | ||||
3 | A1 | 1472 | 1417 | ||||
4 | A1 | 1381 | 1330 | ||||
5 | A1 | 1118 | 1076 | ||||
6 | A1 | 1015 | 977 | ||||
7 | A1 | 669 | 644 | ||||
8 | A1 | 455 | 438 | ||||
9 | A1 | 263 | 254 | ||||
10 | A2 | 3187 | 3068 | ||||
11 | A2 | 1458 | 1404 | ||||
12 | A2 | 955 | 919 | ||||
13 | A2 | 294 | 283 | ||||
14 | A2 | 165 | 159 | ||||
15 | B1 | 3191 | 3071 | ||||
16 | B1 | 1476 | 1421 | ||||
17 | B1 | 1298 | 1249 | ||||
18 | B1 | 1003 | 966 | ||||
19 | B1 | 354 | 340 | ||||
20 | B1 | 205 | 197 | ||||
21 | B2 | 3186 | 3067 | ||||
22 | B2 | 3074 | 2958 | ||||
23 | B2 | 1462 | 1407 | ||||
24 | B2 | 1361 | 1310 | ||||
25 | B2 | 957 | 921 | ||||
26 | B2 | 741 | 713 | ||||
27 | B2 | 442 | 425 |
A | B | C |
---|---|---|
0.14743 | 0.13746 | 0.13482 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.193 |
O2 | -1.283 | 0.000 | 0.924 |
O3 | 1.283 | 0.000 | 0.924 |
C4 | 0.000 | 1.418 | -0.928 |
C5 | 0.000 | -1.418 | -0.928 |
H6 | 0.000 | 2.300 | -0.287 |
H7 | 0.000 | -2.300 | -0.287 |
H8 | 0.903 | 1.389 | -1.537 |
H9 | -0.903 | 1.389 | -1.537 |
H10 | -0.903 | -1.389 | -1.537 |
H11 | 0.903 | -1.389 | -1.537 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4768 | 1.4768 | 1.8072 | 1.8072 | 2.3496 | 2.3496 | 2.3954 | 2.3954 | 2.3954 | 2.3954 | O2 | 1.4768 | 2.5666 | 2.6618 | 2.6618 | 2.8988 | 2.8988 | 3.5729 | 2.8513 | 2.8513 | 3.5729 | O3 | 1.4768 | 2.5666 | 2.6618 | 2.6618 | 2.8988 | 2.8988 | 2.8513 | 3.5729 | 3.5729 | 2.8513 | C4 | 1.8072 | 2.6618 | 2.6618 | 2.8352 | 1.0904 | 3.7724 | 1.0899 | 1.0899 | 3.0104 | 3.0104 | C5 | 1.8072 | 2.6618 | 2.6618 | 2.8352 | 3.7724 | 1.0904 | 3.0104 | 3.0104 | 1.0899 | 1.0899 | H6 | 2.3496 | 2.8988 | 2.8988 | 1.0904 | 3.7724 | 4.5999 | 1.7912 | 1.7912 | 3.9981 | 3.9981 | H7 | 2.3496 | 2.8988 | 2.8988 | 3.7724 | 1.0904 | 4.5999 | 3.9981 | 3.9981 | 1.7912 | 1.7912 | H8 | 2.3954 | 3.5729 | 2.8513 | 1.0899 | 3.0104 | 1.7912 | 3.9981 | 1.8063 | 3.3132 | 2.7775 | H9 | 2.3954 | 2.8513 | 3.5729 | 1.0899 | 3.0104 | 1.7912 | 3.9981 | 1.8063 | 2.7775 | 3.3132 | H10 | 2.3954 | 2.8513 | 3.5729 | 3.0104 | 1.0899 | 3.9981 | 1.7912 | 3.3132 | 2.7775 | 1.8063 | H11 | 2.3954 | 3.5729 | 2.8513 | 3.0104 | 1.0899 | 3.9981 | 1.7912 | 2.7775 | 3.3132 | 1.8063 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.686 | S1 | C4 | H8 | 109.026 | |
S1 | C4 | H9 | 109.026 | S1 | C5 | H7 | 105.686 | |
S1 | C5 | H10 | 109.026 | S1 | C5 | H11 | 109.026 | |
O2 | S1 | O3 | 120.684 | O2 | S1 | C4 | 107.873 | |
O2 | S1 | C5 | 107.873 | O3 | S1 | C4 | 107.873 | |
O3 | S1 | C5 | 107.873 | C4 | S1 | C5 | 103.334 | |
H6 | C4 | H8 | 110.482 | H6 | C4 | H9 | 110.482 | |
H7 | C5 | H10 | 110.482 | H7 | C5 | H11 | 110.482 | |
H8 | C4 | H9 | 111.925 | H10 | C5 | H11 | 111.925 |