Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.285915 |
Energy at 298.15K | -643.293859 |
HF Energy | -642.408577 |
Nuclear repulsion energy | 278.191104 |
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' | 3633 | 3385 | 45.79 | |||
2 | A' | 3280 | 3056 | 0.05 | |||
3 | A' | 3166 | 2949 | 0.16 | |||
4 | A' | 1654 | 1541 | 50.06 | |||
5 | A' | 1510 | 1407 | 5.70 | |||
6 | A' | 1429 | 1332 | 12.82 | |||
7 | A' | 1184 | 1103 | 213.10 | |||
8 | A' | 1038 | 967 | 26.88 | |||
9 | A' | 927 | 864 | 127.11 | |||
10 | A' | 769 | 717 | 5.66 | |||
11 | A' | 710 | 661 | 245.96 | |||
12 | A' | 516 | 480 | 52.93 | |||
13 | A' | 488 | 455 | 21.87 | |||
14 | A' | 302 | 281 | 4.67 | |||
15 | A" | 3748 | 3491 | 60.79 | |||
16 | A" | 3288 | 3063 | 0.19 | |||
17 | A" | 1513 | 1410 | 1.76 | |||
18 | A" | 1397 | 1301 | 324.02 | |||
19 | A" | 1136 | 1058 | 3.12 | |||
20 | A" | 1024 | 954 | 0.63 | |||
21 | A" | 410 | 382 | 0.30 | |||
22 | A" | 342 | 319 | 3.91 | |||
23 | A" | 250 | 233 | 0.96 | |||
24 | A" | 187 | 174 | 42.18 |
A | B | C |
---|---|---|
0.15761 | 0.14637 | 0.14322 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.666 | -0.067 | 0.000 |
S2 | 0.106 | -0.131 | 0.000 |
N3 | 0.531 | 1.485 | 0.000 |
O4 | 0.531 | -0.695 | 1.272 |
O5 | 0.531 | -0.695 | -1.272 |
H6 | -2.017 | -1.094 | 0.000 |
H7 | -1.993 | 0.450 | 0.894 |
H8 | -1.993 | 0.450 | -0.894 |
H9 | 1.049 | 1.715 | 0.837 |
H10 | 1.049 | 1.715 | -0.837 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7729 | 2.6899 | 2.6152 | 2.6152 | 1.0852 | 1.0839 | 1.0839 | 3.3538 | 3.3538 | S2 | 1.7729 | 1.6710 | 1.4545 | 1.4545 | 2.3307 | 2.3546 | 2.3546 | 2.2356 | 2.2356 | N3 | 2.6899 | 1.6710 | 2.5235 | 2.5235 | 3.6251 | 2.8709 | 2.8709 | 1.0107 | 1.0107 | O4 | 2.6152 | 1.4545 | 2.5235 | 2.5430 | 2.8756 | 2.7977 | 3.5180 | 2.5028 | 3.2434 | O5 | 2.6152 | 1.4545 | 2.5235 | 2.5430 | 2.8756 | 3.5180 | 2.7977 | 3.2434 | 2.5028 | H6 | 1.0852 | 2.3307 | 3.6251 | 2.8756 | 2.8756 | 1.7849 | 1.7849 | 4.2414 | 4.2414 | H7 | 1.0839 | 2.3546 | 2.8709 | 2.7977 | 3.5180 | 1.7849 | 1.7890 | 3.2952 | 3.7218 | H8 | 1.0839 | 2.3546 | 2.8709 | 3.5180 | 2.7977 | 1.7849 | 1.7890 | 3.7218 | 3.2952 | H9 | 3.3538 | 2.2356 | 1.0107 | 2.5028 | 3.2434 | 4.2414 | 3.2952 | 3.7218 | 1.6734 | H10 | 3.3538 | 2.2356 | 1.0107 | 3.2434 | 2.5028 | 4.2414 | 3.7218 | 3.2952 | 1.6734 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.670 | C1 | S2 | O4 | 107.842 | |
C1 | S2 | O5 | 107.842 | S2 | C1 | H6 | 106.786 | |
S2 | C1 | H7 | 108.598 | S2 | C1 | H8 | 108.598 | |
S2 | N3 | H9 | 110.522 | S2 | N3 | H10 | 110.522 | |
N3 | S2 | O4 | 107.478 | N3 | S2 | O5 | 107.478 | |
O4 | S2 | O5 | 121.898 | H6 | C1 | H7 | 110.743 | |
H6 | C1 | H8 | 110.743 | H7 | C1 | H8 | 111.222 | |
H9 | N3 | H10 | 111.758 |