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 | C1 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1311.899539 |
Energy at 298.15K | -1311.905572 |
HF Energy | -1311.624852 |
Nuclear repulsion energy | 429.540873 |
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 | 3209 | 3056 | 3.52 | |||
2 | A | 3208 | 3055 | 0.00 | |||
3 | A | 3200 | 3048 | 2.67 | |||
4 | A | 3200 | 3047 | 3.42 | |||
5 | A | 3098 | 2951 | 1.51 | |||
6 | A | 3098 | 2951 | 20.04 | |||
7 | A | 1495 | 1423 | 1.63 | |||
8 | A | 1492 | 1421 | 33.70 | |||
9 | A | 1472 | 1402 | 24.72 | |||
10 | A | 1472 | 1402 | 0.00 | |||
11 | A | 1395 | 1329 | 0.00 | |||
12 | A | 1388 | 1322 | 2.67 | |||
13 | A | 1098 | 1046 | 149.08 | |||
14 | A | 1007 | 959 | 7.27 | |||
15 | A | 1005 | 957 | 38.69 | |||
16 | A | 1000 | 953 | 3.89 | |||
17 | A | 988 | 941 | 0.00 | |||
18 | A | 846 | 806 | 161.92 | |||
19 | A | 741 | 706 | 1.65 | |||
20 | A | 728 | 693 | 1.00 | |||
21 | A | 511 | 487 | 0.70 | |||
22 | A | 472 | 450 | 2.88 | |||
23 | A | 353 | 337 | 4.39 | |||
24 | A | 308 | 293 | 2.04 | |||
25 | A | 244 | 233 | 4.77 | |||
26 | A | 187 | 178 | 1.78 | |||
27 | A | 168 | 160 | 0.09 | |||
28 | A | 168 | 160 | 0.00 | |||
29 | A | 85 | 81 | 5.77 | |||
30 | A | 39 | 38 | 0.00 |
A | B | C |
---|---|---|
0.10447 | 0.04451 | 0.03159 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.024 | 0.034 | 0.002 |
S2 | 0.003 | 1.710 | 0.002 |
S3 | -1.414 | -1.001 | 0.003 |
S4 | 1.451 | -0.999 | -0.002 |
C5 | -2.853 | 0.175 | -0.003 |
C6 | 2.799 | 0.175 | -0.005 |
H7 | -2.476 | 1.158 | -0.028 |
H8 | 2.403 | 1.186 | -0.034 |
H9 | -3.433 | -0.052 | -0.876 |
H10 | -3.414 | -0.038 | 0.887 |
H11 | 3.364 | 0.055 | 0.902 |
H12 | 3.398 | 0.014 | -0.845 |
C1 | S2 | S3 | S4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.6760 | 1.7329 | 1.8009 | 2.8321 | 2.8266 | 2.6968 | 2.6870 | 3.5212 | 3.5039 | 3.5057 | 3.5260 | S2 | 1.6760 | 3.0589 | 3.0716 | 3.2424 | 3.1899 | 2.5395 | 2.4570 | 3.9600 | 3.9388 | 3.8532 | 3.8891 | S3 | 1.7329 | 3.0589 | 2.8649 | 1.8580 | 4.3738 | 2.4059 | 4.3994 | 2.3979 | 2.3889 | 4.9751 | 4.9908 | S4 | 1.8009 | 3.0716 | 2.8649 | 4.4609 | 1.7871 | 4.4800 | 2.3836 | 5.0512 | 5.0375 | 2.3637 | 2.3512 | C5 | 2.8321 | 3.2424 | 1.8580 | 4.4609 | 5.6517 | 1.0534 | 5.3525 | 1.0725 | 1.0734 | 6.2834 | 6.3099 | C6 | 2.8266 | 3.1899 | 4.3738 | 1.7871 | 5.6517 | 5.3655 | 1.0865 | 6.2967 | 6.2798 | 1.0753 | 1.0445 | H7 | 2.6968 | 2.5395 | 2.4059 | 4.4800 | 1.0534 | 5.3655 | 4.8788 | 1.7605 | 1.7745 | 6.0152 | 6.0401 | H8 | 2.6870 | 2.4570 | 4.3994 | 2.3836 | 5.3525 | 1.0865 | 4.8788 | 6.0252 | 6.0152 | 1.7549 | 1.7387 | H9 | 3.5212 | 3.9600 | 2.3979 | 5.0512 | 1.0725 | 6.2967 | 1.7605 | 6.0252 | 1.7632 | 7.0266 | 6.8321 | H10 | 3.5039 | 3.9388 | 2.3889 | 5.0375 | 1.0734 | 6.2798 | 1.7745 | 6.0152 | 1.7632 | 6.7781 | 7.0291 | H11 | 3.5057 | 3.8532 | 4.9751 | 2.3637 | 6.2834 | 1.0753 | 6.0152 | 1.7549 | 7.0266 | 6.7781 | 1.7478 | H12 | 3.5260 | 3.8891 | 4.9908 | 2.3512 | 6.3099 | 1.0445 | 6.0401 | 1.7387 | 6.8321 | 7.0291 | 1.7478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S3 | C5 | 104.070 | C1 | S4 | C6 | 103.955 | |
S2 | C1 | S3 | 127.608 | S2 | C1 | S4 | 124.077 | |
S3 | C1 | S4 | 108.314 | S3 | C5 | H7 | 108.261 | |
S3 | C5 | H9 | 106.731 | S3 | C5 | H10 | 106.044 | |
S4 | C6 | H8 | 109.665 | S4 | C6 | H11 | 108.770 | |
S4 | C6 | H12 | 109.451 | H7 | C5 | H9 | 111.809 | |
H7 | C5 | H10 | 113.096 | H8 | C6 | H11 | 108.535 | |
H8 | C6 | H12 | 109.330 | H9 | C5 | H10 | 110.504 | |
H11 | C6 | H12 | 111.070 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.342 | |||
2 | S | -0.086 | |||
3 | S | 0.127 | |||
4 | S | 0.127 | |||
5 | C | -0.486 | |||
6 | C | -0.486 | |||
7 | H | 0.201 | |||
8 | H | 0.201 | |||
9 | H | 0.171 | |||
10 | H | 0.201 | |||
11 | H | 0.201 | |||
12 | H | 0.171 |
x | y | z | |
---|---|---|---|
x | 18.490 | 0.000 | -0.000 |
y | 0.000 | 16.113 | 0.000 |
z | -0.000 | 0.000 | 9.072 |
<r2> | 335.710 |
---|---|
(<r2>)1/2 | 18.322 |