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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -593.738006 |
Energy at 298.15K | -593.751267 |
Nuclear repulsion energy | 299.015939 |
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' | 3288 | 2960 | 79.89 | |||
2 | A' | 3273 | 2947 | 141.90 | |||
3 | A' | 3270 | 2945 | 60.68 | |||
4 | A' | 3214 | 2894 | 33.56 | |||
5 | A' | 3193 | 2875 | 28.94 | |||
6 | A' | 3185 | 2868 | 23.54 | |||
7 | A' | 2664 | 2399 | 38.59 | |||
8 | A' | 1661 | 1495 | 18.08 | |||
9 | A' | 1657 | 1492 | 9.04 | |||
10 | A' | 1648 | 1484 | 0.06 | |||
11 | A' | 1639 | 1476 | 12.18 | |||
12 | A' | 1576 | 1419 | 9.79 | |||
13 | A' | 1543 | 1389 | 1.66 | |||
14 | A' | 1488 | 1340 | 27.13 | |||
15 | A' | 1418 | 1277 | 12.33 | |||
16 | A' | 1328 | 1195 | 4.00 | |||
17 | A' | 1261 | 1135 | 2.49 | |||
18 | A' | 1108 | 998 | 1.39 | |||
19 | A' | 1064 | 958 | 2.19 | |||
20 | A' | 925 | 833 | 3.07 | |||
21 | A' | 822 | 740 | 3.04 | |||
22 | A' | 765 | 689 | 16.26 | |||
23 | A' | 561 | 505 | 0.93 | |||
24 | A' | 409 | 368 | 0.76 | |||
25 | A' | 269 | 242 | 2.23 | |||
26 | A' | 258 | 232 | 0.67 | |||
27 | A' | 198 | 178 | 2.09 | |||
28 | A" | 3356 | 3021 | 31.30 | |||
29 | A" | 3268 | 2943 | 62.36 | |||
30 | A" | 3265 | 2939 | 0.04 | |||
31 | A" | 3255 | 2931 | 10.60 | |||
32 | A" | 3186 | 2869 | 62.63 | |||
33 | A" | 1648 | 1484 | 2.46 | |||
34 | A" | 1638 | 1475 | 0.79 | |||
35 | A" | 1558 | 1403 | 13.48 | |||
36 | A" | 1508 | 1358 | 1.50 | |||
37 | A" | 1447 | 1303 | 0.00 | |||
38 | A" | 1337 | 1204 | 4.51 | |||
39 | A" | 1209 | 1088 | 0.31 | |||
40 | A" | 1067 | 961 | 0.59 | |||
41 | A" | 1059 | 954 | 0.15 | |||
42 | A" | 1020 | 918 | 0.26 | |||
43 | A" | 850 | 765 | 3.64 | |||
44 | A" | 395 | 356 | 0.01 | |||
45 | A" | 245 | 221 | 0.13 | |||
46 | A" | 189 | 170 | 27.91 | |||
47 | A" | 104 | 94 | 1.20 | |||
48 | A" | 64 | 58 | 8.85 |
A | B | C |
---|---|---|
0.19713 | 0.03890 | 0.03633 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.546 | 0.686 | 0.000 |
H2 | 1.886 | 1.718 | 0.000 |
S3 | -2.574 | -0.300 | 0.000 |
H4 | -2.992 | -1.587 | 0.000 |
C5 | -0.712 | -0.602 | 0.000 |
C6 | 0.000 | 0.757 | 0.000 |
C7 | 2.110 | 0.019 | 1.270 |
C8 | 2.110 | 0.019 | -1.270 |
H9 | -0.472 | -1.176 | 0.880 |
H10 | -0.472 | -1.176 | -0.880 |
H11 | -0.321 | 1.319 | -0.871 |
H12 | -0.321 | 1.319 | 0.871 |
H13 | 3.190 | 0.114 | -1.301 |
H14 | 3.190 | 0.114 | 1.301 |
H15 | 1.875 | -1.040 | 1.305 |
H16 | 1.875 | -1.040 | -1.305 |
H17 | 1.710 | 0.481 | 2.167 |
H18 | 1.710 | 0.481 | -2.167 |
C1 | H2 | S3 | H4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0873 | 4.2368 | 5.0753 | 2.5992 | 1.5479 | 1.5409 | 1.5409 | 2.8832 | 2.8832 | 2.1561 | 2.1561 | 2.1735 | 2.1735 | 2.1882 | 2.1882 | 2.1827 | 2.1827 | H2 | 1.0873 | 4.8962 | 5.8926 | 3.4833 | 2.1172 | 2.1330 | 2.1330 | 3.8358 | 3.8358 | 2.4069 | 2.4069 | 2.4431 | 2.4431 | 3.0513 | 3.0513 | 2.5015 | 2.5015 | S3 | 4.2368 | 4.8962 | 1.3528 | 1.8869 | 2.7830 | 4.8637 | 4.8637 | 2.4415 | 2.4415 | 2.9081 | 2.9081 | 5.9242 | 5.9242 | 4.6954 | 4.6954 | 4.8641 | 4.8641 | H4 | 5.0753 | 5.8926 | 1.3528 | 2.4839 | 3.8008 | 5.4972 | 5.4972 | 2.7004 | 2.7004 | 4.0418 | 4.0418 | 6.5426 | 6.5426 | 5.0684 | 5.0684 | 5.5748 | 5.5748 | C5 | 2.5992 | 3.4833 | 1.8869 | 2.4839 | 1.5342 | 3.1558 | 3.1558 | 1.0775 | 1.0775 | 2.1452 | 2.1452 | 4.1751 | 4.1751 | 2.9302 | 2.9302 | 3.4252 | 3.4252 | C6 | 1.5479 | 2.1172 | 2.7830 | 3.8008 | 1.5342 | 2.5708 | 2.5708 | 2.1759 | 2.1759 | 1.0854 | 1.0854 | 3.5053 | 3.5053 | 2.9066 | 2.9066 | 2.7741 | 2.7741 | C7 | 1.5409 | 2.1330 | 4.8637 | 5.4972 | 3.1558 | 2.5708 | 2.5396 | 2.8717 | 3.5657 | 3.4908 | 2.7858 | 2.7907 | 1.0851 | 1.0852 | 2.7939 | 1.0855 | 3.4907 | C8 | 1.5409 | 2.1330 | 4.8637 | 5.4972 | 3.1558 | 2.5708 | 2.5396 | 3.5657 | 2.8717 | 2.7858 | 3.4908 | 1.0851 | 2.7907 | 2.7939 | 1.0852 | 3.4907 | 1.0855 | H9 | 2.8832 | 3.8358 | 2.4415 | 2.7004 | 1.0775 | 2.1759 | 2.8717 | 3.5657 | 1.7593 | 3.0520 | 2.4999 | 4.4534 | 3.9056 | 2.3891 | 3.2093 | 3.0271 | 4.0973 | H10 | 2.8832 | 3.8358 | 2.4415 | 2.7004 | 1.0775 | 2.1759 | 3.5657 | 2.8717 | 1.7593 | 2.4999 | 3.0520 | 3.9056 | 4.4534 | 3.2093 | 2.3891 | 4.0973 | 3.0271 | H11 | 2.1561 | 2.4069 | 2.9081 | 4.0418 | 2.1452 | 1.0854 | 3.4908 | 2.7858 | 3.0520 | 2.4999 | 1.7423 | 3.7378 | 4.3019 | 3.8891 | 3.2524 | 3.7495 | 2.5510 | H12 | 2.1561 | 2.4069 | 2.9081 | 4.0418 | 2.1452 | 1.0854 | 2.7858 | 3.4908 | 2.4999 | 3.0520 | 1.7423 | 4.3019 | 3.7378 | 3.2524 | 3.8891 | 2.5510 | 3.7495 | H13 | 2.1735 | 2.4431 | 5.9242 | 6.5426 | 4.1751 | 3.5053 | 2.7907 | 1.0851 | 4.4534 | 3.9056 | 3.7378 | 4.3019 | 2.6029 | 3.1390 | 1.7494 | 3.7890 | 1.7539 | H14 | 2.1735 | 2.4431 | 5.9242 | 6.5426 | 4.1751 | 3.5053 | 1.0851 | 2.7907 | 3.9056 | 4.4534 | 4.3019 | 3.7378 | 2.6029 | 1.7494 | 3.1390 | 1.7539 | 3.7890 | H15 | 2.1882 | 3.0513 | 4.6954 | 5.0684 | 2.9302 | 2.9066 | 1.0852 | 2.7939 | 2.3891 | 3.2093 | 3.8891 | 3.2524 | 3.1390 | 1.7494 | 2.6098 | 1.7561 | 3.7940 | H16 | 2.1882 | 3.0513 | 4.6954 | 5.0684 | 2.9302 | 2.9066 | 2.7939 | 1.0852 | 3.2093 | 2.3891 | 3.2524 | 3.8891 | 1.7494 | 3.1390 | 2.6098 | 3.7940 | 1.7561 | H17 | 2.1827 | 2.5015 | 4.8641 | 5.5748 | 3.4252 | 2.7741 | 1.0855 | 3.4907 | 3.0271 | 4.0973 | 3.7495 | 2.5510 | 3.7890 | 1.7539 | 1.7561 | 3.7940 | 4.3338 | H18 | 2.1827 | 2.5015 | 4.8641 | 5.5748 | 3.4252 | 2.7741 | 3.4907 | 1.0855 | 4.0973 | 3.0271 | 2.5510 | 3.7495 | 1.7539 | 3.7890 | 3.7940 | 1.7561 | 4.3338 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C6 | C5 | 114.983 | C1 | C6 | H11 | 108.648 | |
C1 | C6 | H12 | 108.648 | C1 | C7 | H14 | 110.520 | |
C1 | C7 | H15 | 111.691 | C1 | C7 | H17 | 111.231 | |
C1 | C8 | H13 | 110.520 | C1 | C8 | H16 | 111.691 | |
C1 | C8 | H18 | 111.231 | H2 | C1 | C6 | 105.581 | |
H2 | C1 | C7 | 107.241 | H2 | C1 | C8 | 107.241 | |
S3 | C5 | C6 | 108.436 | S3 | C5 | H9 | 107.748 | |
S3 | C5 | H10 | 107.748 | H4 | S3 | C5 | 98.777 | |
C5 | C6 | H11 | 108.745 | C5 | C6 | H12 | 108.745 | |
C6 | C1 | C7 | 112.668 | C6 | C1 | C8 | 112.668 | |
C6 | C5 | H9 | 111.651 | C6 | C5 | H10 | 111.651 | |
C7 | C1 | C8 | 110.990 | H9 | C5 | H10 | 109.447 | |
H11 | C6 | H12 | 106.766 | H13 | C8 | H16 | 107.428 | |
H13 | C8 | H18 | 107.807 | H14 | C7 | H15 | 107.428 | |
H14 | C7 | H17 | 107.807 | H15 | C7 | H17 | 107.993 | |
H16 | C8 | H18 | 107.993 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.024 | |||
2 | H | 0.178 | |||
3 | S | -0.050 | |||
4 | H | 0.071 | |||
5 | C | -0.622 | |||
6 | C | -0.252 | |||
7 | C | -0.592 | |||
8 | C | -0.592 | |||
9 | H | 0.228 | |||
10 | H | 0.228 | |||
11 | H | 0.186 | |||
12 | H | 0.186 | |||
13 | H | 0.181 | |||
14 | H | 0.181 | |||
15 | H | 0.167 | |||
16 | H | 0.167 | |||
17 | H | 0.180 | |||
18 | H | 0.180 |
x | y | z | Total | |
---|---|---|---|---|
1.939 | -1.021 | 0.000 | 2.191 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.289 | 0.592 | 0.000 |
y | 0.592 | 8.920 | 0.000 |
z | 0.000 | 0.000 | 8.008 |
<r2> | 317.008 |
---|---|
(<r2>)1/2 | 17.805 |