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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.715393 |
Energy at 298.15K | -643.723384 |
HF Energy | -642.558481 |
Nuclear repulsion energy | 281.368336 |
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' | 3618 | 3374 | 46.94 | |||
2 | A' | 3221 | 3004 | 0.06 | |||
3 | A' | 3134 | 2923 | 0.02 | |||
4 | A' | 1625 | 1515 | 42.71 | |||
5 | A' | 1491 | 1390 | 5.10 | |||
6 | A' | 1387 | 1293 | 24.83 | |||
7 | A' | 1232 | 1149 | 179.03 | |||
8 | A' | 1007 | 939 | 44.23 | |||
9 | A' | 922 | 860 | 115.26 | |||
10 | A' | 777 | 725 | 19.26 | |||
11 | A' | 677 | 632 | 215.35 | |||
12 | A' | 528 | 492 | 56.57 | |||
13 | A' | 506 | 472 | 16.53 | |||
14 | A' | 308 | 287 | 4.60 | |||
15 | A" | 3720 | 3469 | 58.55 | |||
16 | A" | 3232 | 3014 | 0.19 | |||
17 | A" | 1493 | 1393 | 3.37 | |||
18 | A" | 1451 | 1353 | 272.44 | |||
19 | A" | 1118 | 1042 | 0.91 | |||
20 | A" | 990 | 923 | 1.15 | |||
21 | A" | 415 | 387 | 0.01 | |||
22 | A" | 347 | 324 | 3.22 | |||
23 | A" | 250 | 233 | 1.82 | |||
24 | A" | 190 | 177 | 33.32 |
A | B | C |
---|---|---|
0.16160 | 0.14892 | 0.14676 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.654 | -0.064 | 0.000 |
S2 | 0.107 | -0.130 | 0.000 |
N3 | 0.526 | 1.470 | 0.000 |
O4 | 0.526 | -0.689 | 1.250 |
O5 | 0.526 | -0.689 | -1.250 |
H6 | -1.999 | -1.089 | 0.000 |
H7 | -1.980 | 0.450 | 0.893 |
H8 | -1.980 | 0.450 | -0.893 |
H9 | 1.041 | 1.693 | 0.834 |
H10 | 1.041 | 1.693 | -0.834 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7622 | 2.6656 | 2.5894 | 2.5894 | 1.0821 | 1.0805 | 1.0805 | 3.3236 | 3.3236 | S2 | 1.7622 | 1.6544 | 1.4319 | 1.4319 | 2.3143 | 2.3427 | 2.3427 | 2.2118 | 2.2118 | N3 | 2.6656 | 1.6544 | 2.4951 | 2.4951 | 3.5956 | 2.8488 | 2.8488 | 1.0055 | 1.0055 | O4 | 2.5894 | 1.4319 | 2.4951 | 2.5001 | 2.8459 | 2.7757 | 3.4883 | 2.4722 | 3.2066 | O5 | 2.5894 | 1.4319 | 2.4951 | 2.5001 | 2.8459 | 3.4883 | 2.7757 | 3.2066 | 2.4722 | H6 | 1.0821 | 2.3143 | 3.5956 | 2.8459 | 2.8459 | 1.7799 | 1.7799 | 4.2050 | 4.2050 | H7 | 1.0805 | 2.3427 | 2.8488 | 2.7757 | 3.4883 | 1.7799 | 1.7854 | 3.2672 | 3.6950 | H8 | 1.0805 | 2.3427 | 2.8488 | 3.4883 | 2.7757 | 1.7799 | 1.7854 | 3.6950 | 3.2672 | H9 | 3.3236 | 2.2118 | 1.0055 | 2.4722 | 3.2066 | 4.2050 | 3.2672 | 3.6950 | 1.6682 | H10 | 3.3236 | 2.2118 | 1.0055 | 3.2066 | 2.4722 | 4.2050 | 3.6950 | 3.2672 | 1.6682 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.512 | C1 | S2 | O4 | 107.881 | |
C1 | S2 | O5 | 107.881 | S2 | C1 | H6 | 106.453 | |
S2 | C1 | H7 | 108.616 | S2 | C1 | H8 | 108.616 | |
S2 | N3 | H9 | 110.113 | S2 | N3 | H10 | 110.113 | |
N3 | S2 | O4 | 107.667 | N3 | S2 | O5 | 107.667 | |
O4 | S2 | O5 | 121.613 | H6 | C1 | H7 | 110.783 | |
H6 | C1 | H8 | 110.783 | H7 | C1 | H8 | 111.416 | |
H9 | N3 | H10 | 112.104 |