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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1266.415806 |
Energy at 298.15K | -1266.422058 |
Nuclear repulsion energy | 364.704295 |
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 | 3133 | 3011 | 6.72 | |||
2 | A | 3117 | 2996 | 0.10 | |||
3 | A | 3039 | 2921 | 3.73 | |||
4 | A | 1560 | 1499 | 9.31 | |||
5 | A | 1543 | 1483 | 8.91 | |||
6 | A | 1434 | 1378 | 0.00 | |||
7 | A | 1038 | 998 | 0.00 | |||
8 | A | 1035 | 994 | 5.34 | |||
9 | A | 690 | 663 | 0.03 | |||
10 | A | 489 | 470 | 0.33 | |||
11 | A | 281 | 270 | 0.46 | |||
12 | A | 192 | 184 | 1.64 | |||
13 | A | 161 | 155 | 1.13 | |||
14 | A | 65 | 63 | 2.27 | |||
15 | B | 3133 | 3011 | 4.25 | |||
16 | B | 3117 | 2996 | 6.14 | |||
17 | B | 3039 | 2921 | 24.33 | |||
18 | B | 1558 | 1498 | 11.26 | |||
19 | B | 1542 | 1482 | 11.31 | |||
20 | B | 1437 | 1381 | 2.48 | |||
21 | B | 1037 | 996 | 3.65 | |||
22 | B | 1032 | 992 | 15.76 | |||
23 | B | 689 | 662 | 1.08 | |||
24 | B | 482 | 463 | 10.07 | |||
25 | B | 285 | 274 | 0.93 | |||
26 | B | 182 | 175 | 0.67 | |||
27 | B | 101 | 97 | 3.72 |
A | B | C |
---|---|---|
0.14434 | 0.04675 | 0.04665 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.104 |
S2 | 0.000 | 1.641 | -0.148 |
S3 | 0.000 | -1.641 | -0.148 |
C4 | 1.756 | 1.679 | -0.680 |
C5 | -1.756 | -1.679 | -0.680 |
H6 | 1.864 | 2.525 | -1.372 |
H7 | -1.864 | -2.525 | -1.372 |
H8 | 2.414 | 1.820 | 0.184 |
H9 | 2.005 | 0.747 | -1.200 |
H10 | -2.414 | -1.820 | 0.184 |
H11 | -2.005 | -0.747 | -1.200 |
S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.0638 | 2.0638 | 3.0136 | 3.0136 | 3.9974 | 3.9974 | 3.1603 | 3.1437 | 3.1603 | 3.1437 | S2 | 2.0638 | 3.2824 | 1.8349 | 3.7935 | 2.3991 | 4.7254 | 2.4436 | 2.4345 | 4.2333 | 3.2906 | S3 | 2.0638 | 3.2824 | 3.7935 | 1.8349 | 4.7254 | 2.3991 | 4.2333 | 3.2906 | 2.4436 | 2.4345 | C4 | 3.0136 | 1.8349 | 3.7935 | 4.8589 | 1.0983 | 5.5908 | 1.0954 | 1.0966 | 5.5119 | 4.5052 | C5 | 3.0136 | 3.7935 | 1.8349 | 4.8589 | 5.5908 | 1.0983 | 5.5119 | 4.5052 | 1.0954 | 1.0966 | H6 | 3.9974 | 2.3991 | 4.7254 | 1.0983 | 5.5908 | 6.2769 | 1.7948 | 1.7919 | 6.2935 | 5.0697 | H7 | 3.9974 | 4.7254 | 2.3991 | 5.5908 | 1.0983 | 6.2769 | 6.2935 | 5.0697 | 1.7948 | 1.7919 | H8 | 3.1603 | 2.4436 | 4.2333 | 1.0954 | 5.5119 | 1.7948 | 6.2935 | 1.7990 | 6.0472 | 5.2946 | H9 | 3.1437 | 2.4345 | 3.2906 | 1.0966 | 4.5052 | 1.7919 | 5.0697 | 1.7990 | 5.2946 | 4.2786 | H10 | 3.1603 | 4.2333 | 2.4436 | 5.5119 | 1.0954 | 6.2935 | 1.7948 | 6.0472 | 5.2946 | 1.7990 | H11 | 3.1437 | 3.2906 | 2.4345 | 4.5052 | 1.0966 | 5.0697 | 1.7919 | 5.2946 | 4.2786 | 1.7990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | C4 | 101.082 | S1 | S3 | C5 | 101.082 | |
S2 | S1 | S3 | 105.353 | S2 | C4 | H6 | 107.061 | |
S2 | C4 | H8 | 110.450 | S2 | C4 | H9 | 109.710 | |
S3 | C5 | H7 | 107.061 | S3 | C5 | H10 | 110.450 | |
S3 | C5 | H11 | 109.710 | H6 | C4 | H8 | 109.798 | |
H6 | C4 | H9 | 109.449 | H7 | C5 | H10 | 109.798 | |
H7 | C5 | H11 | 109.449 | H8 | C4 | H9 | 110.311 | |
H10 | C5 | H11 | 110.311 |