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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -594.517325 |
Energy at 298.15K | -594.529221 |
HF Energy | -594.175924 |
Nuclear repulsion energy | 313.431271 |
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 | 3136 | 3009 | 14.73 | |||
2 | A | 3128 | 3001 | 14.97 | |||
3 | A | 3124 | 2998 | 29.39 | |||
4 | A | 3117 | 2991 | 25.84 | |||
5 | A | 3100 | 2974 | 29.36 | |||
6 | A | 3082 | 2957 | 8.16 | |||
7 | A | 3079 | 2954 | 49.53 | |||
8 | A | 3059 | 2935 | 35.07 | |||
9 | A | 3050 | 2926 | 24.23 | |||
10 | A | 3046 | 2923 | 7.97 | |||
11 | A | 1523 | 1461 | 5.05 | |||
12 | A | 1518 | 1457 | 1.11 | |||
13 | A | 1507 | 1446 | 5.93 | |||
14 | A | 1500 | 1439 | 2.48 | |||
15 | A | 1492 | 1432 | 4.35 | |||
16 | A | 1422 | 1364 | 9.17 | |||
17 | A | 1382 | 1326 | 4.44 | |||
18 | A | 1351 | 1296 | 2.32 | |||
19 | A | 1326 | 1272 | 2.53 | |||
20 | A | 1306 | 1253 | 5.44 | |||
21 | A | 1260 | 1209 | 7.48 | |||
22 | A | 1240 | 1189 | 5.74 | |||
23 | A | 1188 | 1140 | 1.51 | |||
24 | A | 1146 | 1100 | 0.22 | |||
25 | A | 1085 | 1041 | 0.58 | |||
26 | A | 1072 | 1029 | 0.56 | |||
27 | A | 1047 | 1005 | 0.37 | |||
28 | A | 1001 | 960 | 1.21 | |||
29 | A | 968 | 929 | 0.17 | |||
30 | A | 937 | 899 | 0.72 | |||
31 | A | 908 | 871 | 2.16 | |||
32 | A | 862 | 827 | 0.73 | |||
33 | A | 806 | 773 | 1.39 | |||
34 | A | 723 | 694 | 4.05 | |||
35 | A | 692 | 663 | 2.18 | |||
36 | A | 611 | 586 | 0.64 | |||
37 | A | 496 | 476 | 0.09 | |||
38 | A | 378 | 362 | 0.11 | |||
39 | A | 352 | 338 | 0.13 | |||
40 | A | 230 | 221 | 0.09 | |||
41 | A | 192 | 185 | 0.17 | |||
42 | A | 112 | 108 | 2.26 |
A | B | C |
---|---|---|
0.14237 | 0.08686 | 0.07103 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -1.466 | -0.440 | -0.261 |
C2 | 1.871 | -0.312 | -0.822 |
H3 | 1.196 | -0.227 | -1.673 |
H4 | 2.643 | 0.451 | -0.923 |
H5 | 2.354 | -1.287 | -0.879 |
C6 | -0.023 | -1.163 | 0.630 |
H7 | 0.217 | -2.124 | 0.180 |
H8 | -0.295 | -1.320 | 1.671 |
C9 | 1.122 | -0.155 | 0.498 |
H10 | 1.822 | -0.307 | 1.323 |
C11 | -0.736 | 1.249 | -0.314 |
H12 | -1.489 | 1.968 | -0.005 |
H13 | -0.438 | 1.475 | -1.335 |
C14 | 0.461 | 1.220 | 0.633 |
H15 | 0.116 | 1.356 | 1.659 |
H16 | 1.159 | 2.027 | 0.406 |
S1 | C2 | H3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.3865 | 3.0205 | 4.2567 | 3.9607 | 1.8427 | 2.4205 | 2.4245 | 2.7121 | 3.6521 | 1.8407 | 2.4222 | 2.4245 | 2.6962 | 3.0683 | 3.6637 | C2 | 3.3865 | 1.0897 | 1.0899 | 1.0895 | 2.5340 | 2.6508 | 3.4534 | 1.5261 | 2.1452 | 3.0809 | 4.1424 | 2.9649 | 2.5400 | 3.4666 | 2.7353 | H3 | 3.0205 | 1.0897 | 1.7659 | 1.7589 | 2.7681 | 2.8266 | 3.8209 | 2.1736 | 3.0614 | 2.7854 | 3.8488 | 2.3839 | 2.8200 | 3.8436 | 3.0665 | H4 | 4.2567 | 1.0899 | 1.7659 | 1.7625 | 3.4822 | 3.7062 | 4.3012 | 2.1683 | 2.5082 | 3.5255 | 4.4973 | 3.2736 | 2.7884 | 3.7246 | 2.5399 | H5 | 3.9607 | 1.0895 | 1.7589 | 1.7625 | 2.8180 | 2.5277 | 3.6768 | 2.1666 | 2.4677 | 4.0368 | 5.1116 | 3.9538 | 3.4859 | 4.2933 | 3.7492 | C6 | 1.8427 | 2.5340 | 2.7681 | 3.4822 | 2.8180 | 1.0877 | 1.0879 | 1.5311 | 2.1491 | 2.6854 | 3.5146 | 3.3150 | 2.4310 | 2.7242 | 3.4086 | H7 | 2.4205 | 2.6508 | 2.8266 | 3.7062 | 2.5277 | 1.0877 | 1.7690 | 2.1899 | 2.6801 | 3.5390 | 4.4370 | 3.9594 | 3.3827 | 3.7819 | 4.2618 | H8 | 2.4245 | 3.4534 | 3.8209 | 4.3012 | 3.6768 | 1.0879 | 1.7690 | 2.1774 | 2.3729 | 3.2761 | 3.8791 | 4.1074 | 2.8459 | 2.7074 | 3.8620 | C9 | 2.7121 | 1.5261 | 2.1736 | 2.1683 | 2.1666 | 1.5311 | 2.1899 | 2.1774 | 1.0922 | 2.4663 | 3.4031 | 2.9076 | 1.5314 | 2.1547 | 2.1839 | H10 | 3.6521 | 2.1452 | 3.0614 | 2.5082 | 2.4677 | 2.1491 | 2.6801 | 2.3729 | 1.0922 | 3.4121 | 4.2314 | 3.9178 | 2.1582 | 2.4062 | 2.5932 | C11 | 1.8407 | 3.0809 | 2.7854 | 3.5255 | 4.0368 | 2.6854 | 3.5390 | 3.2761 | 2.4663 | 3.4121 | 1.0865 | 1.0877 | 1.5269 | 2.1514 | 2.1716 | H12 | 2.4222 | 4.1424 | 3.8488 | 4.4973 | 5.1116 | 3.5146 | 4.4370 | 3.8791 | 3.4031 | 4.2314 | 1.0865 | 1.7656 | 2.1845 | 2.3915 | 2.6810 | H13 | 2.4245 | 2.9649 | 2.3839 | 3.2736 | 3.9538 | 3.3150 | 3.9594 | 4.1074 | 2.9076 | 3.9178 | 1.0877 | 1.7656 | 2.1793 | 3.0471 | 2.4266 | C14 | 2.6962 | 2.5400 | 2.8200 | 2.7884 | 3.4859 | 2.4310 | 3.3827 | 2.8459 | 1.5314 | 2.1582 | 1.5269 | 2.1845 | 2.1793 | 1.0906 | 1.0909 | H15 | 3.0683 | 3.4666 | 3.8436 | 3.7246 | 4.2933 | 2.7242 | 3.7819 | 2.7074 | 2.1547 | 2.4062 | 2.1514 | 2.3915 | 3.0471 | 1.0906 | 1.7629 | H16 | 3.6637 | 2.7353 | 3.0665 | 2.5399 | 3.7492 | 3.4086 | 4.2618 | 3.8620 | 2.1839 | 2.5932 | 2.1716 | 2.6810 | 2.4266 | 1.0909 | 1.7629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | H7 | 108.631 | S1 | C6 | H8 | 108.911 | |
S1 | C6 | C9 | 106.640 | S1 | C11 | H12 | 108.939 | |
S1 | C11 | H13 | 109.050 | S1 | C11 | C14 | 106.005 | |
C2 | C9 | C6 | 111.966 | C2 | C9 | H10 | 108.906 | |
C2 | C9 | C14 | 112.351 | H3 | C2 | H4 | 108.230 | |
H3 | C2 | H5 | 107.632 | H3 | C2 | C9 | 111.298 | |
H4 | C2 | H5 | 107.934 | H4 | C2 | C9 | 110.861 | |
H5 | C2 | C9 | 110.748 | C6 | S1 | C11 | 93.616 | |
C6 | C9 | H10 | 108.871 | C6 | C9 | C14 | 105.084 | |
H7 | C6 | H8 | 108.810 | H7 | C6 | C9 | 112.389 | |
H8 | C6 | C9 | 111.358 | C9 | C14 | C11 | 107.502 | |
C9 | C14 | H15 | 109.377 | C9 | C14 | H16 | 111.680 | |
H10 | C9 | C14 | 109.560 | C11 | C14 | H15 | 109.425 | |
C11 | C14 | H16 | 111.009 | H12 | C11 | H13 | 108.601 | |
H12 | C11 | C14 | 112.324 | H13 | C11 | C14 | 111.825 | |
H15 | C14 | H16 | 107.828 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.154 | |||
2 | C | -0.318 | |||
3 | H | 0.109 | |||
4 | H | 0.098 | |||
5 | H | 0.102 | |||
6 | C | -0.166 | |||
7 | H | 0.107 | |||
8 | H | 0.119 | |||
9 | C | -0.071 | |||
10 | H | 0.107 | |||
11 | C | -0.181 | |||
12 | H | 0.121 | |||
13 | H | 0.111 | |||
14 | C | -0.189 | |||
15 | H | 0.105 | |||
16 | H | 0.101 |
x | y | z | |
---|---|---|---|
x | 11.793 | 0.063 | 0.377 |
y | 0.063 | 11.368 | -0.235 |
z | 0.377 | -0.235 | 9.659 |
<r2> | 194.230 |
---|---|
(<r2>)1/2 | 13.937 |