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 | -593.738840 |
Energy at 298.15K | -593.752014 |
Nuclear repulsion energy | 314.788914 |
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' | 3297 | 2969 | 80.26 | |||
2 | A' | 3279 | 2953 | 139.18 | |||
3 | A' | 3268 | 2942 | 6.20 | |||
4 | A' | 3257 | 2933 | 31.41 | |||
5 | A' | 3199 | 2880 | 23.80 | |||
6 | A' | 3185 | 2868 | 46.42 | |||
7 | A' | 2670 | 2404 | 36.80 | |||
8 | A' | 1664 | 1499 | 23.32 | |||
9 | A' | 1656 | 1491 | 14.33 | |||
10 | A' | 1639 | 1476 | 0.59 | |||
11 | A' | 1626 | 1464 | 4.64 | |||
12 | A' | 1585 | 1427 | 11.45 | |||
13 | A' | 1556 | 1401 | 12.94 | |||
14 | A' | 1460 | 1314 | 21.01 | |||
15 | A' | 1412 | 1271 | 18.14 | |||
16 | A' | 1350 | 1216 | 15.24 | |||
17 | A' | 1159 | 1044 | 0.75 | |||
18 | A' | 1047 | 942 | 0.21 | |||
19 | A' | 1013 | 912 | 1.91 | |||
20 | A' | 936 | 843 | 11.62 | |||
21 | A' | 793 | 714 | 9.32 | |||
22 | A' | 718 | 646 | 2.31 | |||
23 | A' | 490 | 442 | 2.65 | |||
24 | A' | 421 | 379 | 0.16 | |||
25 | A' | 335 | 301 | 1.24 | |||
26 | A' | 276 | 249 | 0.02 | |||
27 | A' | 215 | 193 | 2.40 | |||
28 | A" | 3327 | 2995 | 35.61 | |||
29 | A" | 3291 | 2963 | 7.27 | |||
30 | A" | 3269 | 2944 | 68.63 | |||
31 | A" | 3264 | 2939 | 0.91 | |||
32 | A" | 3191 | 2873 | 66.35 | |||
33 | A" | 1656 | 1491 | 11.46 | |||
34 | A" | 1639 | 1476 | 0.01 | |||
35 | A" | 1632 | 1470 | 0.32 | |||
36 | A" | 1561 | 1406 | 16.04 | |||
37 | A" | 1440 | 1296 | 2.84 | |||
38 | A" | 1266 | 1140 | 2.56 | |||
39 | A" | 1160 | 1045 | 0.81 | |||
40 | A" | 1071 | 965 | 0.01 | |||
41 | A" | 1034 | 931 | 0.13 | |||
42 | A" | 965 | 869 | 2.15 | |||
43 | A" | 446 | 402 | 0.05 | |||
44 | A" | 355 | 320 | 0.15 | |||
45 | A" | 287 | 258 | 0.00 | |||
46 | A" | 230 | 207 | 0.26 | |||
47 | A" | 139 | 125 | 11.37 | |||
48 | A" | 56 | 51 | 23.93 |
A | B | C |
---|---|---|
0.14366 | 0.05541 | 0.05504 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.806 | 0.000 |
C2 | -0.948 | 2.030 | 0.000 |
H3 | -0.374 | 2.951 | 0.000 |
S4 | 0.088 | -2.063 | 0.000 |
H5 | -0.960 | -2.918 | 0.000 |
C6 | -0.900 | -0.451 | 0.000 |
C7 | 0.884 | 0.856 | 1.264 |
C8 | 0.884 | 0.856 | -1.264 |
H9 | -1.526 | -0.458 | 0.880 |
H10 | -1.526 | -0.458 | -0.880 |
H11 | 1.448 | 1.782 | 1.288 |
H12 | 1.448 | 1.782 | -1.288 |
H13 | 1.588 | 0.034 | 1.294 |
H14 | 1.588 | 0.034 | -1.294 |
H15 | 0.279 | 0.809 | 2.165 |
H16 | 0.279 | 0.809 | -2.165 |
H17 | -1.585 | 2.034 | -0.879 |
H18 | -1.585 | 2.034 | 0.879 |
C1 | C2 | H3 | S4 | H5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5477 | 2.1771 | 2.8705 | 3.8459 | 1.5455 | 1.5433 | 1.5433 | 2.1677 | 2.1677 | 2.1701 | 2.1701 | 2.1889 | 2.1889 | 2.1826 | 2.1826 | 2.1892 | 2.1892 | C2 | 1.5477 | 1.0848 | 4.2218 | 4.9480 | 2.4807 | 2.5161 | 2.5161 | 2.7011 | 2.7011 | 2.7314 | 2.7314 | 3.4765 | 3.4765 | 2.7714 | 2.7714 | 1.0856 | 1.0856 | H3 | 2.1771 | 1.0848 | 5.0351 | 5.8980 | 3.4415 | 2.7513 | 2.7513 | 3.7036 | 3.7036 | 2.5192 | 2.5192 | 3.7459 | 3.7459 | 3.1143 | 3.1143 | 1.7543 | 1.7543 | S4 | 2.8705 | 4.2218 | 5.0351 | 1.3520 | 1.8910 | 3.2791 | 3.2791 | 2.4401 | 2.4401 | 4.2775 | 4.2775 | 2.8849 | 2.8849 | 3.6017 | 3.6017 | 4.5120 | 4.5120 | H5 | 3.8459 | 4.9480 | 5.8980 | 1.3520 | 2.4685 | 4.3863 | 4.3863 | 2.6737 | 2.6737 | 5.4361 | 5.4361 | 4.1085 | 4.1085 | 4.4848 | 4.4848 | 5.0685 | 5.0685 | C6 | 1.5455 | 2.4807 | 3.4415 | 1.8910 | 2.4685 | 2.5468 | 2.5468 | 1.0798 | 1.0798 | 3.4868 | 3.4868 | 2.8457 | 2.8457 | 2.7681 | 2.7681 | 2.7231 | 2.7231 | C7 | 1.5433 | 2.5161 | 2.7513 | 3.2791 | 4.3863 | 2.5468 | 2.5284 | 2.7709 | 3.4826 | 1.0851 | 2.7730 | 1.0826 | 2.7772 | 1.0856 | 3.4820 | 3.4750 | 2.7625 | C8 | 1.5433 | 2.5161 | 2.7513 | 3.2791 | 4.3863 | 2.5468 | 2.5284 | 3.4826 | 2.7709 | 2.7730 | 1.0851 | 2.7772 | 1.0826 | 3.4820 | 1.0856 | 2.7625 | 3.4750 | H9 | 2.1677 | 2.7011 | 3.7036 | 2.4401 | 2.6737 | 1.0798 | 2.7709 | 3.4826 | 1.7601 | 3.7454 | 4.3083 | 3.1792 | 3.8290 | 2.5519 | 3.7593 | 3.0508 | 2.4927 | H10 | 2.1677 | 2.7011 | 3.7036 | 2.4401 | 2.6737 | 1.0798 | 3.4826 | 2.7709 | 1.7601 | 4.3083 | 3.7454 | 3.8290 | 3.1792 | 3.7593 | 2.5519 | 2.4927 | 3.0508 | H11 | 2.1701 | 2.7314 | 2.5192 | 4.2775 | 5.4361 | 3.4868 | 1.0851 | 2.7730 | 3.7454 | 4.3083 | 2.5757 | 1.7538 | 3.1208 | 1.7557 | 3.7727 | 3.7361 | 3.0710 | H12 | 2.1701 | 2.7314 | 2.5192 | 4.2775 | 5.4361 | 3.4868 | 2.7730 | 1.0851 | 4.3083 | 3.7454 | 2.5757 | 3.1208 | 1.7538 | 3.7727 | 1.7557 | 3.0710 | 3.7361 | H13 | 2.1889 | 3.4765 | 3.7459 | 2.8849 | 4.1085 | 2.8457 | 1.0826 | 2.7772 | 3.1792 | 3.8290 | 1.7538 | 3.1208 | 2.5870 | 1.7529 | 3.7779 | 4.3345 | 3.7736 | H14 | 2.1889 | 3.4765 | 3.7459 | 2.8849 | 4.1085 | 2.8457 | 2.7772 | 1.0826 | 3.8290 | 3.1792 | 3.1208 | 1.7538 | 2.5870 | 3.7779 | 1.7529 | 3.7736 | 4.3345 | H15 | 2.1826 | 2.7714 | 3.1143 | 3.6017 | 4.4848 | 2.7681 | 1.0856 | 3.4820 | 2.5519 | 3.7593 | 1.7557 | 3.7727 | 1.7529 | 3.7779 | 4.3293 | 3.7734 | 2.5746 | H16 | 2.1826 | 2.7714 | 3.1143 | 3.6017 | 4.4848 | 2.7681 | 3.4820 | 1.0856 | 3.7593 | 2.5519 | 3.7727 | 1.7557 | 3.7779 | 1.7529 | 4.3293 | 2.5746 | 3.7734 | H17 | 2.1892 | 1.0856 | 1.7543 | 4.5120 | 5.0685 | 2.7231 | 3.4750 | 2.7625 | 3.0508 | 2.4927 | 3.7361 | 3.0710 | 4.3345 | 3.7736 | 3.7734 | 2.5746 | 1.7578 | H18 | 2.1892 | 1.0856 | 1.7543 | 4.5120 | 5.0685 | 2.7231 | 2.7625 | 3.4750 | 2.4927 | 3.0508 | 3.0710 | 3.7361 | 3.7736 | 4.3345 | 2.5746 | 3.7734 | 1.7578 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H3 | 110.345 | C1 | C2 | H17 | 111.259 | |
C1 | C2 | H18 | 111.259 | C1 | C6 | S4 | 112.913 | |
C1 | C6 | H9 | 110.049 | C1 | C6 | H10 | 110.049 | |
C1 | C7 | H11 | 110.079 | C1 | C7 | H13 | 111.732 | |
C1 | C7 | H15 | 111.043 | C1 | C8 | H12 | 110.079 | |
C1 | C8 | H14 | 111.732 | C1 | C8 | H16 | 111.043 | |
C2 | C1 | C6 | 106.640 | C2 | C1 | C7 | 108.975 | |
C2 | C1 | C8 | 108.975 | H3 | C2 | H17 | 107.861 | |
H3 | C2 | H18 | 107.861 | S4 | C6 | H9 | 107.268 | |
S4 | C6 | H10 | 107.268 | H5 | S4 | C6 | 97.752 | |
C6 | C1 | C7 | 111.079 | C6 | C1 | C8 | 111.079 | |
C7 | C1 | C8 | 109.994 | H9 | C6 | H10 | 109.173 | |
H11 | C7 | H13 | 108.003 | H11 | C7 | H15 | 107.958 | |
H12 | C8 | H14 | 108.003 | H12 | C8 | H16 | 107.958 | |
H13 | C7 | H15 | 107.890 | H14 | C8 | H16 | 107.890 | |
H17 | C2 | H18 | 108.118 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.263 | |||
2 | C | -0.581 | |||
3 | H | 0.183 | |||
4 | S | -0.067 | |||
5 | H | 0.074 | |||
6 | C | -0.609 | |||
7 | C | -0.572 | |||
8 | C | -0.572 | |||
9 | H | 0.222 | |||
10 | H | 0.222 | |||
11 | H | 0.172 | |||
12 | H | 0.172 | |||
13 | H | 0.200 | |||
14 | H | 0.200 | |||
15 | H | 0.171 | |||
16 | H | 0.171 | |||
17 | H | 0.175 | |||
18 | H | 0.175 |
x | y | z | Total | |
---|---|---|---|---|
-1.674 | 1.226 | 0.000 | 2.075 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.297 | -0.204 | 0.000 |
y | -0.204 | 11.792 | 0.000 |
z | 0.000 | 0.000 | 8.096 |
<r2> | 248.861 |
---|---|
(<r2>)1/2 | 15.775 |