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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -595.981125 |
Energy at 298.15K | -595.993806 |
HF Energy | -595.981125 |
Nuclear repulsion energy | 300.368337 |
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' | 3135 | 2997 | 22.17 | |||
2 | A' | 3134 | 2996 | 35.23 | |||
3 | A' | 3064 | 2930 | 28.46 | |||
4 | A' | 3061 | 2926 | 30.84 | |||
5 | A' | 3058 | 2924 | 24.39 | |||
6 | A' | 3054 | 2920 | 37.74 | |||
7 | A' | 3051 | 2917 | 14.91 | |||
8 | A' | 1521 | 1454 | 5.89 | |||
9 | A' | 1508 | 1441 | 0.88 | |||
10 | A' | 1506 | 1440 | 3.27 | |||
11 | A' | 1500 | 1434 | 0.53 | |||
12 | A' | 1493 | 1427 | 8.02 | |||
13 | A' | 1432 | 1369 | 2.83 | |||
14 | A' | 1413 | 1351 | 3.34 | |||
15 | A' | 1397 | 1336 | 1.23 | |||
16 | A' | 1312 | 1254 | 9.54 | |||
17 | A' | 1277 | 1221 | 28.21 | |||
18 | A' | 1134 | 1084 | 3.10 | |||
19 | A' | 1073 | 1026 | 3.76 | |||
20 | A' | 1064 | 1017 | 0.21 | |||
21 | A' | 1006 | 961 | 4.91 | |||
22 | A' | 926 | 885 | 2.11 | |||
23 | A' | 787 | 752 | 1.63 | |||
24 | A' | 706 | 675 | 0.64 | |||
25 | A' | 391 | 374 | 0.26 | |||
26 | A' | 306 | 293 | 0.50 | |||
27 | A' | 278 | 265 | 0.85 | |||
28 | A' | 106 | 102 | 0.26 | |||
29 | A" | 3138 | 3000 | 24.87 | |||
30 | A" | 3128 | 2991 | 61.05 | |||
31 | A" | 3108 | 2971 | 2.07 | |||
32 | A" | 3103 | 2966 | 12.74 | |||
33 | A" | 3088 | 2952 | 2.05 | |||
34 | A" | 1502 | 1436 | 7.93 | |||
35 | A" | 1493 | 1427 | 8.87 | |||
36 | A" | 1341 | 1282 | 0.19 | |||
37 | A" | 1270 | 1214 | 0.01 | |||
38 | A" | 1258 | 1202 | 0.01 | |||
39 | A" | 1085 | 1037 | 0.86 | |||
40 | A" | 1047 | 1001 | 0.07 | |||
41 | A" | 887 | 848 | 0.01 | |||
42 | A" | 797 | 762 | 4.57 | |||
43 | A" | 765 | 732 | 2.49 | |||
44 | A" | 235 | 225 | 0.00 | |||
45 | A" | 214 | 204 | 0.14 | |||
46 | A" | 127 | 121 | 1.10 | |||
47 | A" | 72 | 69 | 0.51 | |||
48 | A" | 27 | 26 | 0.13 |
A | B | C |
---|---|---|
0.38553 | 0.03425 | 0.03241 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.372 | 2.272 | 0.000 |
H2 | 3.462 | 2.251 | 0.000 |
H3 | 2.043 | 2.820 | 0.883 |
H4 | 2.043 | 2.820 | -0.883 |
C5 | 1.817 | 0.856 | 0.000 |
H6 | 2.155 | 0.312 | -0.883 |
H7 | 2.155 | 0.312 | 0.883 |
S8 | 0.000 | 0.888 | 0.000 |
C9 | -0.339 | -0.896 | 0.000 |
H10 | 0.124 | -1.341 | -0.883 |
H11 | 0.124 | -1.341 | 0.883 |
C12 | -1.838 | -1.164 | 0.000 |
H13 | -2.289 | -0.693 | 0.876 |
H14 | -2.289 | -0.693 | -0.876 |
C15 | -2.151 | -2.657 | 0.000 |
H16 | -1.732 | -3.144 | -0.882 |
H17 | -1.732 | -3.144 | 0.882 |
H18 | -3.226 | -2.834 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | S8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0903 | 1.0898 | 1.0898 | 1.5213 | 2.1604 | 2.1604 | 2.7459 | 4.1694 | 4.3457 | 4.3457 | 5.4345 | 5.5924 | 5.5924 | 6.6891 | 6.8520 | 6.8520 | 7.5766 | H2 | 1.0903 | 1.7651 | 1.7651 | 2.1569 | 2.4988 | 2.4988 | 3.7201 | 4.9342 | 4.9820 | 4.9820 | 6.3050 | 6.5189 | 6.5189 | 7.4552 | 7.5400 | 7.5400 | 8.4011 | H3 | 1.0898 | 1.7651 | 1.7653 | 2.1659 | 3.0693 | 2.5107 | 2.9476 | 4.5019 | 4.9111 | 4.5826 | 5.6326 | 5.5775 | 5.8481 | 6.9548 | 7.2761 | 7.0589 | 7.7793 | H4 | 1.0898 | 1.7651 | 1.7653 | 2.1659 | 2.5107 | 3.0693 | 2.9476 | 4.5019 | 4.5826 | 4.9111 | 5.6326 | 5.8481 | 5.5775 | 6.9548 | 7.0589 | 7.2761 | 7.7793 | C5 | 1.5213 | 2.1569 | 2.1659 | 2.1659 | 1.0905 | 1.0905 | 1.8168 | 2.7775 | 2.9103 | 2.9103 | 4.1761 | 4.4740 | 4.4740 | 5.2987 | 5.4191 | 5.4191 | 6.2483 | H6 | 2.1604 | 2.4988 | 3.0693 | 2.5107 | 1.0905 | 1.7656 | 2.3989 | 2.9084 | 2.6189 | 3.1586 | 4.3482 | 4.8834 | 4.5558 | 5.3040 | 5.2012 | 5.4923 | 6.2954 | H7 | 2.1604 | 2.4988 | 2.5107 | 3.0693 | 1.0905 | 1.7656 | 2.3989 | 2.9084 | 3.1586 | 2.6189 | 4.3482 | 4.5558 | 4.8834 | 5.3040 | 5.4923 | 5.2012 | 6.2954 | S8 | 2.7459 | 3.7201 | 2.9476 | 2.9476 | 1.8168 | 2.3989 | 2.3989 | 1.8161 | 2.4006 | 2.4006 | 2.7555 | 2.9161 | 2.9161 | 4.1463 | 4.4761 | 4.4761 | 4.9256 | C9 | 4.1694 | 4.9342 | 4.5019 | 4.5019 | 2.7775 | 2.9084 | 2.9084 | 1.8161 | 1.0916 | 1.0916 | 1.5233 | 2.1469 | 2.1469 | 2.5264 | 2.7877 | 2.7877 | 3.4772 | H10 | 4.3457 | 4.9820 | 4.9111 | 4.5826 | 2.9103 | 2.6189 | 3.1586 | 2.4006 | 1.0916 | 1.7663 | 2.1589 | 3.0548 | 2.4977 | 2.7721 | 2.5874 | 3.1319 | 3.7722 | H11 | 4.3457 | 4.9820 | 4.5826 | 4.9111 | 2.9103 | 3.1586 | 2.6189 | 2.4006 | 1.0916 | 1.7663 | 2.1589 | 2.4977 | 3.0548 | 2.7721 | 3.1319 | 2.5874 | 3.7722 | C12 | 5.4345 | 6.3050 | 5.6326 | 5.6326 | 4.1761 | 4.3482 | 4.3482 | 2.7555 | 1.5233 | 2.1589 | 2.1589 | 1.0917 | 1.0917 | 1.5247 | 2.1699 | 2.1699 | 2.1709 | H13 | 5.5924 | 6.5189 | 5.5775 | 5.8481 | 4.4740 | 4.8834 | 4.5558 | 2.9161 | 2.1469 | 3.0548 | 2.4977 | 1.0917 | 1.7514 | 2.1547 | 3.0672 | 2.5138 | 2.4960 | H14 | 5.5924 | 6.5189 | 5.8481 | 5.5775 | 4.4740 | 4.5558 | 4.8834 | 2.9161 | 2.1469 | 2.4977 | 3.0548 | 1.0917 | 1.7514 | 2.1547 | 2.5138 | 3.0672 | 2.4960 | C15 | 6.6891 | 7.4552 | 6.9548 | 6.9548 | 5.2987 | 5.3040 | 5.3040 | 4.1463 | 2.5264 | 2.7721 | 2.7721 | 1.5247 | 2.1547 | 2.1547 | 1.0911 | 1.0911 | 1.0898 | H16 | 6.8520 | 7.5400 | 7.2761 | 7.0589 | 5.4191 | 5.2012 | 5.4923 | 4.4761 | 2.7877 | 2.5874 | 3.1319 | 2.1699 | 3.0672 | 2.5138 | 1.0911 | 1.7632 | 1.7625 | H17 | 6.8520 | 7.5400 | 7.0589 | 7.2761 | 5.4191 | 5.4923 | 5.2012 | 4.4761 | 2.7877 | 3.1319 | 2.5874 | 2.1699 | 2.5138 | 3.0672 | 1.0911 | 1.7632 | 1.7625 | H18 | 7.5766 | 8.4011 | 7.7793 | 7.7793 | 6.2483 | 6.2954 | 6.2954 | 4.9256 | 3.4772 | 3.7722 | 3.7722 | 2.1709 | 2.4960 | 2.4960 | 1.0898 | 1.7625 | 1.7625 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.535 | C1 | C5 | H7 | 110.535 | |
C1 | C5 | S8 | 110.377 | H2 | C1 | H3 | 108.124 | |
H2 | C1 | H4 | 108.124 | H2 | C1 | C5 | 110.272 | |
H3 | C1 | H4 | 108.182 | H3 | C1 | C5 | 111.016 | |
H4 | C1 | C5 | 111.016 | C5 | S8 | C9 | 99.733 | |
H6 | C5 | H7 | 108.098 | H6 | C5 | S8 | 108.613 | |
H7 | C5 | S8 | 108.613 | S8 | C9 | H10 | 108.728 | |
S8 | C9 | H11 | 108.728 | S8 | C9 | C12 | 110.902 | |
C9 | C12 | H13 | 109.256 | C9 | C12 | H14 | 109.256 | |
C9 | C12 | C15 | 111.963 | H10 | C9 | H11 | 108.003 | |
H10 | C9 | C12 | 110.204 | H11 | C9 | C12 | 110.204 | |
C12 | C15 | H16 | 111.019 | C12 | C15 | H17 | 111.019 | |
C12 | C15 | H18 | 111.178 | H13 | C12 | H14 | 106.671 | |
H13 | C12 | C15 | 109.774 | H14 | C12 | C15 | 109.774 | |
H16 | C15 | H17 | 107.802 | H16 | C15 | H18 | 107.835 | |
H17 | C15 | H18 | 107.835 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.276 | |||
2 | H | 0.094 | |||
3 | H | 0.097 | |||
4 | H | 0.097 | |||
5 | C | -0.164 | |||
6 | H | 0.100 | |||
7 | H | 0.100 | |||
8 | S | -0.102 | |||
9 | C | -0.161 | |||
10 | H | 0.098 | |||
11 | H | 0.098 | |||
12 | C | -0.170 | |||
13 | H | 0.100 | |||
14 | H | 0.100 | |||
15 | C | -0.277 | |||
16 | H | 0.085 | |||
17 | H | 0.085 | |||
18 | H | 0.096 |
x | y | z | Total | |
---|---|---|---|---|
0.939 | -1.279 | 0.000 | 1.587 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.520 | 2.498 | 0.000 |
y | 2.498 | 13.298 | 0.000 |
z | 0.000 | 0.000 | 9.497 |
<r2> | 351.389 |
---|---|
(<r2>)1/2 | 18.745 |