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 | -595.977871 |
Energy at 298.15K | -595.990758 |
Nuclear repulsion energy | 285.422929 |
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' | 3100 | 3007 | 37.71 | |||
2 | A' | 3046 | 2955 | 38.26 | |||
3 | A' | 3024 | 2933 | 34.17 | |||
4 | A' | 3022 | 2931 | 37.20 | |||
5 | A' | 3012 | 2921 | 23.18 | |||
6 | A' | 3001 | 2911 | 9.67 | |||
7 | A' | 2661 | 2582 | 11.74 | |||
8 | A' | 1487 | 1442 | 4.10 | |||
9 | A' | 1477 | 1433 | 0.15 | |||
10 | A' | 1465 | 1421 | 1.54 | |||
11 | A' | 1464 | 1420 | 0.60 | |||
12 | A' | 1460 | 1416 | 0.05 | |||
13 | A' | 1403 | 1361 | 1.33 | |||
14 | A' | 1400 | 1358 | 0.03 | |||
15 | A' | 1365 | 1324 | 9.26 | |||
16 | A' | 1297 | 1258 | 4.80 | |||
17 | A' | 1230 | 1193 | 24.75 | |||
18 | A' | 1135 | 1101 | 2.41 | |||
19 | A' | 1076 | 1044 | 0.20 | |||
20 | A' | 1064 | 1032 | 0.39 | |||
21 | A' | 1030 | 999 | 0.12 | |||
22 | A' | 910 | 883 | 0.55 | |||
23 | A' | 862 | 836 | 1.06 | |||
24 | A' | 731 | 709 | 4.56 | |||
25 | A' | 438 | 425 | 1.30 | |||
26 | A' | 347 | 337 | 0.22 | |||
27 | A' | 247 | 239 | 1.05 | |||
28 | A' | 116 | 113 | 0.87 | |||
29 | A" | 3102 | 3009 | 38.84 | |||
30 | A" | 3093 | 3000 | 50.54 | |||
31 | A" | 3063 | 2971 | 36.61 | |||
32 | A" | 3046 | 2955 | 8.69 | |||
33 | A" | 3026 | 2935 | 1.09 | |||
34 | A" | 1472 | 1428 | 5.95 | |||
35 | A" | 1323 | 1283 | 0.57 | |||
36 | A" | 1320 | 1280 | 0.16 | |||
37 | A" | 1276 | 1237 | 0.28 | |||
38 | A" | 1212 | 1175 | 0.10 | |||
39 | A" | 1067 | 1035 | 1.70 | |||
40 | A" | 958 | 929 | 0.03 | |||
41 | A" | 840 | 815 | 1.44 | |||
42 | A" | 764 | 741 | 0.11 | |||
43 | A" | 744 | 721 | 3.95 | |||
44 | A" | 256 | 248 | 0.04 | |||
45 | A" | 208 | 202 | 15.51 | |||
46 | A" | 151 | 146 | 0.78 | |||
47 | A" | 105 | 102 | 1.52 | |||
48 | A" | 67 | 65 | 1.17 |
A | B | C |
---|---|---|
0.47343 | 0.02635 | 0.02556 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -2.433 | 1.678 | 0.000 |
H2 | -3.680 | 1.139 | 0.000 |
C3 | -1.503 | 0.077 | 0.000 |
H4 | -1.790 | -0.500 | 0.893 |
H5 | -1.790 | -0.500 | -0.893 |
C6 | 0.000 | 0.353 | 0.000 |
H7 | 0.258 | 0.963 | -0.884 |
H8 | 0.258 | 0.963 | 0.884 |
C9 | 0.835 | -0.932 | 0.000 |
H10 | 0.570 | -1.543 | 0.883 |
H11 | 0.570 | -1.543 | -0.883 |
C12 | 2.346 | -0.675 | 0.000 |
H13 | 2.610 | -0.063 | 0.882 |
H14 | 2.610 | -0.063 | -0.882 |
C15 | 3.177 | -1.959 | 0.000 |
H16 | 2.962 | -2.576 | 0.889 |
H17 | 2.962 | -2.576 | -0.889 |
H18 | 4.257 | -1.741 | 0.000 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3586 | 1.8518 | 2.4403 | 2.4403 | 2.7706 | 2.9221 | 2.9221 | 4.1833 | 4.4919 | 4.4919 | 5.3274 | 5.4081 | 5.4081 | 6.6868 | 6.9281 | 6.9281 | 7.5141 | H2 | 1.3586 | 2.4218 | 2.6557 | 2.6557 | 3.7628 | 4.0402 | 4.0402 | 4.9676 | 5.1021 | 5.1021 | 6.2932 | 6.4645 | 6.4645 | 7.5247 | 7.6617 | 7.6617 | 8.4438 | C3 | 1.8518 | 2.4218 | 1.1013 | 1.1013 | 1.5284 | 2.1611 | 2.1611 | 2.5472 | 2.7753 | 2.7753 | 3.9222 | 4.2093 | 4.2093 | 5.1045 | 5.2694 | 5.2694 | 6.0409 | H4 | 2.4403 | 2.6557 | 1.1013 | 1.7864 | 2.1751 | 3.0817 | 2.5174 | 2.8071 | 2.5804 | 3.1328 | 4.2355 | 4.4222 | 4.7653 | 5.2543 | 5.1859 | 5.4837 | 6.2382 | H5 | 2.4403 | 2.6557 | 1.1013 | 1.7864 | 2.1751 | 2.5174 | 3.0817 | 2.8071 | 3.1328 | 2.5804 | 4.2355 | 4.7653 | 4.4222 | 5.2543 | 5.4837 | 5.1859 | 6.2382 | C6 | 2.7706 | 3.7628 | 1.5284 | 2.1751 | 2.1751 | 1.1048 | 1.1048 | 1.5332 | 2.1684 | 2.1684 | 2.5617 | 2.7866 | 2.7866 | 3.9300 | 4.2597 | 4.2597 | 4.7449 | H7 | 2.9221 | 4.0402 | 2.1611 | 3.0817 | 2.5174 | 1.1048 | 1.7686 | 2.1697 | 3.0828 | 2.5257 | 2.7972 | 3.1152 | 2.5660 | 4.2243 | 4.7938 | 4.4537 | 4.9081 | H8 | 2.9221 | 4.0402 | 2.1611 | 2.5174 | 3.0817 | 1.1048 | 1.7686 | 2.1697 | 2.5257 | 3.0828 | 2.7972 | 2.5660 | 3.1152 | 4.2243 | 4.4537 | 4.7938 | 4.9081 | C9 | 4.1833 | 4.9676 | 2.5472 | 2.8071 | 2.8071 | 1.5332 | 2.1697 | 2.1697 | 1.1065 | 1.1065 | 1.5325 | 2.1642 | 2.1642 | 2.5573 | 2.8309 | 2.8309 | 3.5164 | H10 | 4.4919 | 5.1021 | 2.7753 | 2.5804 | 3.1328 | 2.1684 | 3.0828 | 2.5257 | 1.1065 | 1.7665 | 2.1658 | 2.5210 | 3.0777 | 2.7846 | 2.6056 | 3.1513 | 3.7973 | H11 | 4.4919 | 5.1021 | 2.7753 | 3.1328 | 2.5804 | 2.1684 | 2.5257 | 3.0828 | 1.1065 | 1.7665 | 2.1658 | 3.0777 | 2.5210 | 2.7846 | 3.1513 | 2.6056 | 3.7973 | C12 | 5.3274 | 6.2932 | 3.9222 | 4.2355 | 4.2355 | 2.5617 | 2.7972 | 2.7972 | 1.5325 | 2.1658 | 2.1658 | 1.1056 | 1.1056 | 1.5300 | 2.1873 | 2.1873 | 2.1887 | H13 | 5.4081 | 6.4645 | 4.2093 | 4.4222 | 4.7653 | 2.7866 | 3.1152 | 2.5660 | 2.1642 | 2.5210 | 3.0777 | 1.1056 | 1.7643 | 2.1671 | 2.5376 | 3.0947 | 2.5117 | H14 | 5.4081 | 6.4645 | 4.2093 | 4.7653 | 4.4222 | 2.7866 | 2.5660 | 3.1152 | 2.1642 | 3.0777 | 2.5210 | 1.1056 | 1.7643 | 2.1671 | 3.0947 | 2.5376 | 2.5117 | C15 | 6.6868 | 7.5247 | 5.1045 | 5.2543 | 5.2543 | 3.9300 | 4.2243 | 4.2243 | 2.5573 | 2.7846 | 2.7846 | 1.5300 | 2.1671 | 2.1671 | 1.1034 | 1.1034 | 1.1018 | H16 | 6.9281 | 7.6617 | 5.2694 | 5.1859 | 5.4837 | 4.2597 | 4.7938 | 4.4537 | 2.8309 | 2.6056 | 3.1513 | 2.1873 | 2.5376 | 3.0947 | 1.1034 | 1.7783 | 1.7794 | H17 | 6.9281 | 7.6617 | 5.2694 | 5.4837 | 5.1859 | 4.2597 | 4.4537 | 4.7938 | 2.8309 | 3.1513 | 2.6056 | 2.1873 | 3.0947 | 2.5376 | 1.1034 | 1.7783 | 1.7794 | H18 | 7.5141 | 8.4438 | 6.0409 | 6.2382 | 6.2382 | 4.7449 | 4.9081 | 4.9081 | 3.5164 | 3.7973 | 3.7973 | 2.1887 | 2.5117 | 2.5117 | 1.1018 | 1.7794 | 1.7794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H4 | 108.780 | S1 | C3 | H5 | 108.780 | |
S1 | C3 | C6 | 109.734 | H2 | S1 | C3 | 96.736 | |
C3 | C6 | H7 | 109.257 | C3 | C6 | H8 | 109.257 | |
C3 | C6 | C9 | 112.604 | H4 | C3 | H5 | 108.392 | |
H4 | C3 | C6 | 110.553 | H5 | C3 | C6 | 110.553 | |
C6 | C9 | H10 | 109.400 | C6 | C9 | H11 | 109.400 | |
C6 | C9 | C12 | 113.354 | H7 | C6 | H8 | 106.336 | |
H7 | C6 | C9 | 109.595 | H8 | C6 | C9 | 109.595 | |
C9 | C12 | H13 | 109.170 | C9 | C12 | H14 | 109.170 | |
C9 | C12 | C15 | 113.241 | H10 | C9 | H11 | 105.931 | |
H10 | C9 | C12 | 109.244 | H11 | C9 | C12 | 109.244 | |
C12 | C15 | H16 | 111.289 | C12 | C15 | H17 | 111.289 | |
C12 | C15 | H18 | 111.494 | H13 | C12 | H14 | 105.857 | |
H13 | C12 | C15 | 109.568 | H14 | C12 | C15 | 109.568 | |
H16 | C15 | H17 | 107.382 | H16 | C15 | H18 | 107.590 | |
H17 | C15 | H18 | 107.590 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.101 | |||
2 | H | 0.064 | |||
3 | C | -0.102 | |||
4 | H | 0.045 | |||
5 | H | 0.045 | |||
6 | C | -0.003 | |||
7 | H | 0.020 | |||
8 | H | 0.020 | |||
9 | C | -0.017 | |||
10 | H | 0.004 | |||
11 | H | 0.004 | |||
12 | C | -0.039 | |||
13 | H | 0.008 | |||
14 | H | 0.008 | |||
15 | C | -0.005 | |||
16 | H | 0.017 | |||
17 | H | 0.017 | |||
18 | H | 0.014 |
x | y | z | Total | |
---|---|---|---|---|
0.309 | -1.572 | 0.000 | 1.602 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.432 | -1.972 | 0.000 |
y | -1.972 | 11.101 | 0.000 |
z | 0.000 | 0.000 | 8.637 |
<r2> | 415.733 |
---|---|
(<r2>)1/2 | 20.390 |