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 | -643.309471 |
Energy at 298.15K | -643.317116 |
HF Energy | -642.399924 |
Nuclear repulsion energy | 274.162308 |
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' | 3483 | 3355 | ||||
2 | A' | 3203 | 3086 | ||||
3 | A' | 3084 | 2971 | ||||
4 | A' | 1587 | 1529 | ||||
5 | A' | 1447 | 1394 | ||||
6 | A' | 1338 | 1288 | ||||
7 | A' | 1119 | 1078 | ||||
8 | A' | 974 | 938 | ||||
9 | A' | 920 | 886 | ||||
10 | A' | 751 | 724 | ||||
11 | A' | 700 | 674 | ||||
12 | A' | 479 | 462 | ||||
13 | A' | 456 | 439 | ||||
14 | A' | 289 | 278 | ||||
15 | A" | 3592 | 3460 | ||||
16 | A" | 3212 | 3094 | ||||
17 | A" | 1448 | 1395 | ||||
18 | A" | 1340 | 1291 | ||||
19 | A" | 1109 | 1068 | ||||
20 | A" | 956 | 921 | ||||
21 | A" | 378 | 364 | ||||
22 | A" | 308 | 297 | ||||
23 | A" | 216 | 208 | ||||
24 | A" | 144 | 138 |
A | B | C |
---|---|---|
0.15134 | 0.14280 | 0.14039 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.679 | -0.032 | 0.000 |
S2 | 0.108 | -0.141 | 0.000 |
N3 | 0.529 | 1.518 | 0.000 |
O4 | 0.529 | -0.714 | 1.295 |
O5 | 0.529 | -0.714 | -1.295 |
H6 | -2.057 | -1.068 | 0.000 |
H7 | -1.997 | 0.500 | 0.909 |
H8 | -1.997 | 0.500 | -0.909 |
H9 | 1.114 | 1.660 | 0.831 |
H10 | 1.114 | 1.660 | -0.831 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7905 | 2.6982 | 2.6492 | 2.6492 | 1.1018 | 1.1004 | 1.1004 | 3.3704 | 3.3704 | S2 | 1.7905 | 1.7119 | 1.4772 | 1.4772 | 2.3544 | 2.3807 | 2.3807 | 2.2246 | 2.2246 | N3 | 2.6982 | 1.7119 | 2.5801 | 2.5801 | 3.6566 | 2.8711 | 2.8711 | 1.0262 | 1.0262 | O4 | 2.6492 | 1.4772 | 2.5801 | 2.5902 | 2.9136 | 2.8288 | 3.5654 | 2.4885 | 3.2399 | O5 | 2.6492 | 1.4772 | 2.5801 | 2.5902 | 2.9136 | 3.5654 | 2.8288 | 3.2399 | 2.4885 | H6 | 1.1018 | 2.3544 | 3.6566 | 2.9136 | 2.9136 | 1.8131 | 1.8131 | 4.2645 | 4.2645 | H7 | 1.1004 | 2.3807 | 2.8711 | 2.8288 | 3.5654 | 1.8131 | 1.8185 | 3.3213 | 3.7487 | H8 | 1.1004 | 2.3807 | 2.8711 | 3.5654 | 2.8288 | 1.8131 | 1.8185 | 3.7487 | 3.3213 | H9 | 3.3704 | 2.2246 | 1.0262 | 2.4885 | 3.2399 | 4.2645 | 3.3213 | 3.7487 | 1.6618 | H10 | 3.3704 | 2.2246 | 1.0262 | 3.2399 | 2.4885 | 4.2645 | 3.7487 | 3.3213 | 1.6618 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 100.752 | C1 | S2 | O4 | 107.949 | |
C1 | S2 | O5 | 107.949 | S2 | C1 | H6 | 106.543 | |
S2 | C1 | H7 | 108.509 | S2 | C1 | H8 | 108.509 | |
S2 | N3 | H9 | 105.942 | S2 | N3 | H10 | 105.942 | |
N3 | S2 | O4 | 107.777 | N3 | S2 | O5 | 107.777 | |
O4 | S2 | O5 | 122.500 | H6 | C1 | H7 | 110.836 | |
H6 | C1 | H8 | 110.836 | H7 | C1 | H8 | 111.430 | |
H9 | N3 | H10 | 108.128 |