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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1311.633759 |
Energy at 298.15K | -1311.641311 |
HF Energy | -1311.476409 |
Nuclear repulsion energy | 436.543815 |
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 | 3216 | 3216 | 1.53 | |||
2 | A1 | 3118 | 3118 | 38.49 | |||
3 | A1 | 1494 | 1494 | 15.98 | |||
4 | A1 | 936 | 936 | 19.22 | |||
5 | A1 | 611 | 611 | 5.63 | |||
6 | A1 | 385 | 385 | 0.08 | |||
7 | A1 | 265 | 265 | 2.58 | |||
8 | A2 | 1245 | 1245 | 0.00 | |||
9 | A2 | 1146 | 1146 | 0.00 | |||
10 | A2 | 684 | 684 | 0.00 | |||
11 | E | 3217 | 3217 | 0.05 | |||
11 | E | 3217 | 3217 | 0.05 | |||
12 | E | 3123 | 3123 | 3.52 | |||
12 | E | 3123 | 3123 | 3.52 | |||
13 | E | 1477 | 1477 | 5.11 | |||
13 | E | 1477 | 1477 | 5.11 | |||
14 | E | 1293 | 1293 | 18.77 | |||
14 | E | 1293 | 1293 | 18.77 | |||
15 | E | 1222 | 1222 | 20.62 | |||
15 | E | 1222 | 1222 | 20.62 | |||
16 | E | 823 | 823 | 0.03 | |||
16 | E | 823 | 823 | 0.03 | |||
17 | E | 687 | 687 | 39.26 | |||
17 | E | 687 | 687 | 39.26 | |||
18 | E | 616 | 616 | 1.95 | |||
18 | E | 616 | 616 | 1.96 | |||
19 | E | 269 | 269 | 1.52 | |||
19 | E | 269 | 269 | 1.52 | |||
20 | E | 165 | 165 | 0.01 | |||
20 | E | 165 | 165 | 0.01 |
A | B | C |
---|---|---|
0.06817 | 0.06817 | 0.03711 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.644 | 0.428 |
C2 | 1.423 | -0.822 | 0.428 |
C3 | -1.423 | -0.822 | 0.428 |
S4 | 1.601 | 0.924 | -0.265 |
S5 | 0.000 | -1.849 | -0.265 |
S6 | -1.601 | 0.924 | -0.265 |
H7 | 0.000 | 1.539 | 1.515 |
H8 | 1.333 | -0.770 | 1.515 |
H9 | -1.333 | -0.770 | 1.515 |
H10 | 0.000 | 2.699 | 0.162 |
H11 | 2.338 | -1.350 | 0.162 |
H12 | -2.338 | -1.350 | 0.162 |
C1 | C2 | C3 | S4 | S5 | S6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.8468 | 2.8468 | 1.8870 | 3.5604 | 1.8870 | 1.0917 | 2.9632 | 2.9632 | 1.0887 | 3.8074 | 3.8074 | C2 | 2.8468 | 2.8468 | 1.8870 | 1.8870 | 3.5604 | 2.9632 | 1.0917 | 2.9632 | 3.8074 | 1.0887 | 3.8074 | C3 | 2.8468 | 2.8468 | 3.5604 | 1.8870 | 1.8870 | 2.9632 | 2.9632 | 1.0917 | 3.8074 | 3.8074 | 1.0887 | S4 | 1.8870 | 1.8870 | 3.5604 | 3.2019 | 3.2019 | 2.4715 | 2.4715 | 3.8267 | 2.4284 | 2.4284 | 4.5682 | S5 | 3.5604 | 1.8870 | 1.8870 | 3.2019 | 3.2019 | 3.8267 | 2.4715 | 2.4715 | 4.5682 | 2.4284 | 2.4284 | S6 | 1.8870 | 3.5604 | 1.8870 | 3.2019 | 3.2019 | 2.4715 | 3.8267 | 2.4715 | 2.4284 | 4.5682 | 2.4284 | H7 | 1.0917 | 2.9632 | 2.9632 | 2.4715 | 3.8267 | 2.4715 | 2.6656 | 2.6656 | 1.7819 | 3.9546 | 3.9546 | H8 | 2.9632 | 1.0917 | 2.9632 | 2.4715 | 2.4715 | 3.8267 | 2.6656 | 2.6656 | 3.9546 | 1.7819 | 3.9546 | H9 | 2.9632 | 2.9632 | 1.0917 | 3.8267 | 2.4715 | 2.4715 | 2.6656 | 2.6656 | 3.9546 | 3.9546 | 1.7819 | H10 | 1.0887 | 3.8074 | 3.8074 | 2.4284 | 4.5682 | 2.4284 | 1.7819 | 3.9546 | 3.9546 | 4.6757 | 4.6757 | H11 | 3.8074 | 1.0887 | 3.8074 | 2.4284 | 2.4284 | 4.5682 | 3.9546 | 1.7819 | 3.9546 | 4.6757 | 4.6757 | H12 | 3.8074 | 3.8074 | 1.0887 | 4.5682 | 2.4284 | 2.4284 | 3.9546 | 3.9546 | 1.7819 | 4.6757 | 4.6757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S4 | C2 | 97.933 | C1 | S6 | C3 | 97.933 | |
C2 | S5 | C3 | 97.933 | S4 | C1 | S6 | 116.078 | |
S4 | C1 | H7 | 109.212 | S4 | C1 | H10 | 106.267 | |
S4 | C2 | S5 | 116.078 | S4 | C2 | H8 | 109.212 | |
S4 | C2 | H11 | 106.267 | S5 | C2 | H8 | 109.212 | |
S5 | C2 | H11 | 106.267 | S5 | C3 | S6 | 116.078 | |
S5 | C3 | H9 | 109.212 | S5 | C3 | H12 | 106.267 | |
S6 | C1 | H7 | 109.212 | S6 | C1 | H10 | 106.267 | |
S6 | C3 | H9 | 109.212 | S6 | C3 | H12 | 106.267 | |
H7 | C1 | H10 | 109.614 | H8 | C2 | H11 | 109.614 | |
H9 | C3 | H12 | 109.614 |