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 | -1310.977965 |
Energy at 298.15K | -1310.984304 |
HF Energy | -1309.710248 |
Nuclear repulsion energy | 433.113183 |
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 | 3213 | 3048 | 4.05 | |||
2 | A | 3212 | 3047 | 0.00 | |||
3 | A | 3206 | 3041 | 2.76 | |||
4 | A | 3205 | 3041 | 4.33 | |||
5 | A | 3100 | 2941 | 8.35 | |||
6 | A | 3100 | 2940 | 7.61 | |||
7 | A | 1487 | 1410 | 1.07 | |||
8 | A | 1484 | 1408 | 27.57 | |||
9 | A | 1461 | 1386 | 0.00 | |||
10 | A | 1461 | 1386 | 20.66 | |||
11 | A | 1399 | 1327 | 0.08 | |||
12 | A | 1390 | 1319 | 1.21 | |||
13 | A | 1151 | 1092 | 172.12 | |||
14 | A | 1013 | 961 | 10.52 | |||
15 | A | 1006 | 954 | 15.25 | |||
16 | A | 1003 | 952 | 13.25 | |||
17 | A | 1001 | 949 | 0.00 | |||
18 | A | 867 | 822 | 175.57 | |||
19 | A | 775 | 735 | 1.77 | |||
20 | A | 763 | 724 | 2.53 | |||
21 | A | 529 | 502 | 2.61 | |||
22 | A | 487 | 462 | 4.33 | |||
23 | A | 367 | 348 | 4.51 | |||
24 | A | 317 | 301 | 2.54 | |||
25 | A | 257 | 244 | 3.28 | |||
26 | A | 213 | 202 | 0.04 | |||
27 | A | 213 | 202 | 0.00 | |||
28 | A | 197 | 187 | 1.51 | |||
29 | A | 87 | 82 | 5.46 | |||
30 | A | 49 | 47 | 0.00 |
A | B | C |
---|---|---|
0.10601 | 0.04546 | 0.03221 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.000 | 0.019 | -0.000 |
S2 | 0.000 | 1.655 | -0.000 |
S3 | 1.430 | -1.000 | 0.000 |
S4 | -1.430 | -1.000 | -0.000 |
C5 | 2.742 | 0.225 | -0.000 |
C6 | -2.742 | 0.225 | 0.000 |
H7 | 2.689 | 0.851 | -0.890 |
H8 | -2.689 | 0.851 | 0.890 |
H9 | 2.689 | 0.851 | 0.890 |
H10 | 3.673 | -0.345 | -0.000 |
H11 | -2.689 | 0.851 | -0.890 |
H12 | -3.673 | -0.345 | 0.000 |
C1 | S2 | S3 | S4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.6352 | 1.7566 | 1.7566 | 2.7496 | 2.7496 | 2.9519 | 2.9519 | 2.9520 | 3.6913 | 2.9519 | 3.6913 | S2 | 1.6352 | 3.0156 | 3.0156 | 3.0923 | 3.0923 | 2.9444 | 2.9444 | 2.9444 | 4.1823 | 2.9444 | 4.1823 | S3 | 1.7566 | 3.0156 | 2.8608 | 1.7946 | 4.3484 | 2.4087 | 4.6029 | 2.4087 | 2.3365 | 4.6029 | 5.1455 | S4 | 1.7566 | 3.0156 | 2.8608 | 4.3484 | 1.7947 | 4.6028 | 2.4087 | 4.6030 | 5.1455 | 2.4087 | 2.3365 | C5 | 2.7496 | 3.0923 | 1.7946 | 4.3484 | 5.4838 | 1.0895 | 5.5388 | 1.0895 | 1.0919 | 5.5388 | 6.4404 | C6 | 2.7496 | 3.0923 | 4.3484 | 1.7947 | 5.4838 | 5.5387 | 1.0895 | 5.5388 | 6.4404 | 1.0895 | 1.0919 | H7 | 2.9519 | 2.9444 | 2.4087 | 4.6028 | 1.0895 | 5.5387 | 5.6650 | 1.7807 | 1.7865 | 5.3778 | 6.5344 | H8 | 2.9519 | 2.9444 | 4.6029 | 2.4087 | 5.5388 | 1.0895 | 5.6650 | 5.3779 | 6.5345 | 1.7807 | 1.7865 | H9 | 2.9520 | 2.9444 | 2.4087 | 4.6030 | 1.0895 | 5.5388 | 1.7807 | 5.3779 | 1.7865 | 5.6650 | 6.5345 | H10 | 3.6913 | 4.1823 | 2.3365 | 5.1455 | 1.0919 | 6.4404 | 1.7865 | 6.5345 | 1.7865 | 6.5345 | 7.3465 | H11 | 2.9519 | 2.9444 | 4.6029 | 2.4087 | 5.5388 | 1.0895 | 5.3778 | 1.7807 | 5.6650 | 6.5345 | 1.7865 | H12 | 3.6913 | 4.1823 | 5.1455 | 2.3365 | 6.4404 | 1.0919 | 6.5344 | 1.7865 | 6.5345 | 7.3465 | 1.7865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S3 | C5 | 101.472 | C1 | S4 | C6 | 101.472 | |
S2 | C1 | S3 | 125.480 | S2 | C1 | S4 | 125.481 | |
S3 | C1 | S4 | 109.038 | S3 | C5 | H7 | 110.884 | |
S3 | C5 | H9 | 110.885 | S3 | C5 | H10 | 105.482 | |
S4 | C6 | H8 | 110.884 | S4 | C6 | H11 | 110.884 | |
S4 | C6 | H12 | 105.482 | H7 | C5 | H9 | 109.611 | |
H7 | C5 | H10 | 109.956 | H8 | C6 | H11 | 109.611 | |
H8 | C6 | H12 | 109.956 | H9 | C5 | H10 | 109.956 | |
H11 | C6 | H12 | 109.956 |