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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1272.614108 |
Energy at 298.15K | -1272.620417 |
Nuclear repulsion energy | 363.165547 |
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 | 3172 | 3172 | 10.59 | |||
2 | A | 3162 | 3162 | 0.18 | |||
3 | A | 3073 | 3073 | 4.16 | |||
4 | A | 1492 | 1492 | 8.32 | |||
5 | A | 1476 | 1476 | 6.27 | |||
6 | A | 1407 | 1407 | 0.64 | |||
7 | A | 1016 | 1016 | 3.46 | |||
8 | A | 1009 | 1009 | 2.36 | |||
9 | A | 740 | 740 | 0.06 | |||
10 | A | 480 | 480 | 0.35 | |||
11 | A | 272 | 272 | 0.29 | |||
12 | A | 206 | 206 | 0.94 | |||
13 | A | 165 | 165 | 1.93 | |||
14 | A | 63 | 63 | 2.05 | |||
15 | B | 3172 | 3172 | 4.20 | |||
16 | B | 3162 | 3162 | 10.99 | |||
17 | B | 3073 | 3073 | 35.93 | |||
18 | B | 1490 | 1490 | 12.02 | |||
19 | B | 1475 | 1475 | 8.88 | |||
20 | B | 1409 | 1409 | 8.32 | |||
21 | B | 1015 | 1015 | 1.32 | |||
22 | B | 1004 | 1004 | 17.02 | |||
23 | B | 739 | 739 | 1.36 | |||
24 | B | 481 | 481 | 10.57 | |||
25 | B | 281 | 281 | 1.22 | |||
26 | B | 202 | 202 | 0.69 | |||
27 | B | 92 | 92 | 2.79 |
A | B | C |
---|---|---|
0.14931 | 0.04567 | 0.04525 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.082 |
S2 | 0.000 | 1.665 | -0.170 |
S3 | 0.000 | -1.665 | -0.170 |
C4 | 1.753 | 1.738 | -0.626 |
C5 | -1.753 | -1.738 | -0.626 |
H6 | 1.879 | 2.614 | -1.269 |
H7 | -1.879 | -2.614 | -1.269 |
H8 | 2.381 | 1.845 | 0.261 |
H9 | 2.042 | 0.843 | -1.181 |
H10 | -2.381 | -1.845 | 0.261 |
H11 | -2.042 | -0.843 | -1.181 |
S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.0831 | 2.0831 | 3.0021 | 3.0021 | 3.9869 | 3.9869 | 3.1218 | 3.1631 | 3.1218 | 3.1631 | S2 | 2.0831 | 3.3299 | 1.8130 | 3.8551 | 2.3752 | 4.8013 | 2.4258 | 2.4228 | 4.2628 | 3.3886 | S3 | 2.0831 | 3.3299 | 3.8551 | 1.8130 | 4.8013 | 2.3752 | 4.2628 | 3.3886 | 2.4258 | 2.4228 | C4 | 3.0021 | 1.8130 | 3.8551 | 4.9372 | 1.0942 | 5.7052 | 1.0917 | 1.0924 | 5.5417 | 4.6229 | C5 | 3.0021 | 3.8551 | 1.8130 | 4.9372 | 5.7052 | 1.0942 | 5.5417 | 4.6229 | 1.0917 | 1.0924 | H6 | 3.9869 | 2.3752 | 4.8013 | 1.0942 | 5.7052 | 6.4393 | 1.7843 | 1.7812 | 6.3538 | 5.2283 | H7 | 3.9869 | 4.8013 | 2.3752 | 5.7052 | 1.0942 | 6.4393 | 6.3538 | 5.2283 | 1.7843 | 1.7812 | H8 | 3.1218 | 2.4258 | 4.2628 | 1.0917 | 5.5417 | 1.7843 | 6.3538 | 1.7887 | 6.0235 | 5.3724 | H9 | 3.1631 | 2.4228 | 3.3886 | 1.0924 | 4.6229 | 1.7812 | 5.2283 | 1.7887 | 5.3724 | 4.4182 | H10 | 3.1218 | 4.2628 | 2.4258 | 5.5417 | 1.0917 | 6.3538 | 1.7843 | 6.0235 | 5.3724 | 1.7887 | H11 | 3.1631 | 3.3886 | 2.4228 | 4.6229 | 1.0924 | 5.2283 | 1.7812 | 5.3724 | 4.4182 | 1.7887 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | C4 | 100.577 | S1 | S3 | C5 | 100.577 | |
S2 | S1 | S3 | 106.118 | S2 | C4 | H6 | 106.962 | |
S2 | C4 | H8 | 110.798 | S2 | C4 | H9 | 110.533 | |
S3 | C5 | H7 | 106.962 | S3 | C5 | H10 | 110.798 | |
S3 | C5 | H11 | 110.533 | H6 | C4 | H8 | 109.430 | |
H6 | C4 | H9 | 109.095 | H7 | C5 | H10 | 109.430 | |
H7 | C5 | H11 | 109.095 | H8 | C4 | H9 | 109.957 | |
H10 | C5 | H11 | 109.957 |