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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -531.181994 |
Energy at 298.15K | |
HF Energy | -530.607968 |
Nuclear repulsion energy | 154.958144 |
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 | 3746 | 3546 | 44.77 | |||
2 | A | 3619 | 3425 | 91.38 | |||
3 | A | 3222 | 3050 | 1.93 | |||
4 | A | 3143 | 2975 | 11.21 | |||
5 | A | 3076 | 2912 | 14.48 | |||
6 | A | 1694 | 1603 | 208.78 | |||
7 | A | 1538 | 1456 | 18.66 | |||
8 | A | 1536 | 1454 | 10.67 | |||
9 | A | 1462 | 1384 | 67.84 | |||
10 | A | 1444 | 1367 | 320.76 | |||
11 | A | 1377 | 1304 | 28.45 | |||
12 | A | 1071 | 1014 | 0.07 | |||
13 | A | 1053 | 997 | 36.27 | |||
14 | A | 1029 | 974 | 12.19 | |||
15 | A | 760 | 719 | 10.57 | |||
16 | A | 620 | 586 | 13.22 | |||
17 | A | 521 | 493 | 6.54 | |||
18 | A | 440 | 417 | 0.86 | |||
19 | A | 391 | 370 | 2.22 | |||
20 | A | 239 | 226 | 237.93 | |||
21 | A | 47 | 44 | 0.13 |
A | B | C |
---|---|---|
0.32575 | 0.16493 | 0.11180 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.272 | 0.059 | -0.000 |
S2 | -1.367 | -0.114 | 0.000 |
C3 | 1.235 | -1.107 | 0.000 |
N4 | 0.882 | 1.262 | -0.000 |
H5 | 0.685 | -2.048 | -0.001 |
H6 | 1.880 | -1.065 | -0.887 |
H7 | 1.877 | -1.066 | 0.890 |
H8 | 1.888 | 1.354 | -0.000 |
H9 | 0.322 | 2.103 | 0.001 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.6483 | 1.5119 | 1.3482 | 2.1467 | 2.1530 | 2.1526 | 2.0706 | 2.0449 | S2 | 1.6483 | 2.7849 | 2.6360 | 2.8197 | 3.4979 | 3.4960 | 3.5706 | 2.7869 | C3 | 1.5119 | 2.7849 | 2.3946 | 1.0898 | 1.0978 | 1.0979 | 2.5457 | 3.3375 | N4 | 1.3482 | 2.6360 | 2.3946 | 3.3151 | 2.6828 | 2.6836 | 1.0106 | 1.0110 | H5 | 2.1467 | 2.8197 | 1.0898 | 3.3151 | 1.7828 | 1.7826 | 3.6079 | 4.1669 | H6 | 2.1530 | 3.4979 | 1.0978 | 2.6828 | 1.7828 | 1.7769 | 2.5763 | 3.6409 | H7 | 2.1526 | 3.4960 | 1.0979 | 2.6836 | 1.7826 | 1.7769 | 2.5785 | 3.6409 | H8 | 2.0706 | 3.5706 | 2.5457 | 1.0106 | 3.6079 | 2.5763 | 2.5785 | 1.7366 | H9 | 2.0449 | 2.7869 | 3.3375 | 1.0110 | 4.1669 | 3.6409 | 3.6409 | 1.7366 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.150 | C1 | C3 | H6 | 110.163 | |
C1 | C3 | H7 | 110.132 | C1 | N4 | H8 | 122.103 | |
C1 | N4 | H9 | 119.485 | S2 | C1 | C3 | 123.531 | |
S2 | C1 | N4 | 122.894 | C3 | C1 | N4 | 113.575 | |
H5 | C3 | H6 | 109.169 | H5 | C3 | H7 | 109.138 | |
H6 | C3 | H7 | 108.048 | H8 | N4 | H9 | 118.412 |