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 | -592.807610 |
Energy at 298.15K | -592.820447 |
Nuclear repulsion energy | 284.246440 |
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' | 3126 | 3004 | 31.03 | |||
2 | A' | 3099 | 2979 | 21.18 | |||
3 | A' | 3065 | 2946 | 20.47 | |||
4 | A' | 3052 | 2934 | 38.71 | |||
5 | A' | 3050 | 2932 | 9.65 | |||
6 | A' | 3039 | 2921 | 3.16 | |||
7 | A' | 2473 | 2377 | 40.61 | |||
8 | A' | 1564 | 1504 | 10.32 | |||
9 | A' | 1554 | 1494 | 6.58 | |||
10 | A' | 1542 | 1482 | 0.60 | |||
11 | A' | 1538 | 1479 | 0.60 | |||
12 | A' | 1524 | 1465 | 3.99 | |||
13 | A' | 1460 | 1403 | 6.79 | |||
14 | A' | 1402 | 1348 | 0.33 | |||
15 | A' | 1396 | 1342 | 9.63 | |||
16 | A' | 1342 | 1290 | 16.79 | |||
17 | A' | 1280 | 1230 | 15.69 | |||
18 | A' | 1151 | 1106 | 11.26 | |||
19 | A' | 1066 | 1024 | 1.10 | |||
20 | A' | 1062 | 1021 | 3.20 | |||
21 | A' | 1019 | 979 | 0.33 | |||
22 | A' | 917 | 882 | 1.50 | |||
23 | A' | 837 | 805 | 3.73 | |||
24 | A' | 705 | 678 | 7.36 | |||
25 | A' | 442 | 425 | 2.99 | |||
26 | A' | 348 | 335 | 0.50 | |||
27 | A' | 248 | 238 | 2.36 | |||
28 | A' | 116 | 112 | 1.55 | |||
29 | A" | 3167 | 3045 | 18.19 | |||
30 | A" | 3128 | 3006 | 60.42 | |||
31 | A" | 3113 | 2993 | 7.16 | |||
32 | A" | 3091 | 2971 | 4.19 | |||
33 | A" | 3070 | 2951 | 0.60 | |||
34 | A" | 1563 | 1502 | 10.43 | |||
35 | A" | 1373 | 1319 | 0.53 | |||
36 | A" | 1372 | 1318 | 0.38 | |||
37 | A" | 1325 | 1274 | 0.35 | |||
38 | A" | 1251 | 1202 | 0.00 | |||
39 | A" | 1115 | 1072 | 1.47 | |||
40 | A" | 992 | 953 | 0.02 | |||
41 | A" | 861 | 828 | 3.01 | |||
42 | A" | 779 | 749 | 0.31 | |||
43 | A" | 753 | 723 | 9.50 | |||
44 | A" | 252 | 242 | 0.01 | |||
45 | A" | 162 | 156 | 16.17 | |||
46 | A" | 147 | 141 | 9.13 | |||
47 | A" | 100 | 96 | 7.32 | |||
48 | A" | 67 | 64 | 2.20 |
A | B | C |
---|---|---|
0.46366 | 0.02621 | 0.02540 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -2.473 | 1.653 | 0.000 |
H2 | -3.726 | 1.086 | 0.000 |
C3 | -1.493 | 0.019 | 0.000 |
H4 | -1.769 | -0.542 | 0.897 |
H5 | -1.769 | -0.542 | -0.897 |
C6 | 0.000 | 0.352 | 0.000 |
H7 | 0.239 | 0.953 | -0.887 |
H8 | 0.239 | 0.953 | 0.887 |
C9 | 0.856 | -0.931 | 0.000 |
H10 | 0.609 | -1.534 | 0.886 |
H11 | 0.609 | -1.534 | -0.886 |
C12 | 2.365 | -0.624 | 0.000 |
H13 | 2.609 | -0.019 | 0.884 |
H14 | 2.609 | -0.019 | -0.884 |
C15 | 3.214 | -1.908 | 0.000 |
H16 | 2.996 | -2.513 | 0.888 |
H17 | 2.996 | -2.513 | -0.888 |
H18 | 4.285 | -1.673 | 0.000 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3748 | 1.9050 | 2.4733 | 2.4733 | 2.7948 | 2.9385 | 2.9385 | 4.2138 | 4.5215 | 4.5215 | 5.3473 | 5.4232 | 5.4232 | 6.7095 | 6.9321 | 6.9321 | 7.5319 | H2 | 1.3748 | 2.4749 | 2.6994 | 2.6994 | 3.7980 | 4.0656 | 4.0656 | 5.0060 | 5.1428 | 5.1428 | 6.3268 | 6.4917 | 6.4917 | 7.5580 | 7.6764 | 7.6764 | 8.4726 | C3 | 1.9050 | 2.4749 | 1.0932 | 1.0932 | 1.5295 | 2.1585 | 2.1585 | 2.5335 | 2.7601 | 2.7601 | 3.9114 | 4.1968 | 4.1968 | 5.0858 | 5.2298 | 5.2298 | 6.0203 | H4 | 2.4733 | 2.6994 | 1.0932 | 1.7932 | 2.1750 | 3.0737 | 2.5035 | 2.8003 | 2.5768 | 3.1333 | 4.2308 | 4.4092 | 4.7553 | 5.2433 | 5.1560 | 5.4562 | 6.2230 | H5 | 2.4733 | 2.6994 | 1.0932 | 1.7932 | 2.1750 | 2.5035 | 3.0737 | 2.8003 | 3.1333 | 2.5768 | 4.2308 | 4.7553 | 4.4092 | 5.2433 | 5.4562 | 5.1560 | 6.2230 | C6 | 2.7948 | 3.7980 | 1.5295 | 2.1750 | 2.1750 | 1.0979 | 1.0979 | 1.5414 | 2.1706 | 2.1706 | 2.5583 | 2.7799 | 2.7799 | 3.9282 | 4.2391 | 4.2391 | 4.7387 | H7 | 2.9385 | 4.0656 | 2.1585 | 3.0737 | 2.5035 | 1.0979 | 1.7734 | 2.1712 | 3.0765 | 2.5145 | 2.7913 | 3.1143 | 2.5616 | 4.2208 | 4.7711 | 4.4286 | 4.9037 | H8 | 2.9385 | 4.0656 | 2.1585 | 2.5035 | 3.0737 | 1.0979 | 1.7734 | 2.1712 | 2.5145 | 3.0765 | 2.7913 | 2.5616 | 3.1143 | 4.2208 | 4.4286 | 4.7711 | 4.9037 | C9 | 4.2138 | 5.0060 | 2.5335 | 2.8003 | 2.8003 | 1.5414 | 2.1712 | 2.1712 | 1.0997 | 1.0997 | 1.5404 | 2.1654 | 2.1654 | 2.5524 | 2.8060 | 2.8060 | 3.5084 | H10 | 4.5215 | 5.1428 | 2.7601 | 2.5768 | 3.1333 | 2.1706 | 3.0765 | 2.5145 | 1.0997 | 1.7718 | 2.1670 | 2.5089 | 3.0706 | 2.7759 | 2.5792 | 3.1306 | 3.7829 | H11 | 4.5215 | 5.1428 | 2.7601 | 3.1333 | 2.5768 | 2.1706 | 2.5145 | 3.0765 | 1.0997 | 1.7718 | 2.1670 | 3.0706 | 2.5089 | 2.7759 | 3.1306 | 2.5792 | 3.7829 | C12 | 5.3473 | 6.3268 | 3.9114 | 4.2308 | 4.2308 | 2.5583 | 2.7913 | 2.7913 | 1.5404 | 2.1670 | 2.1670 | 1.0989 | 1.0989 | 1.5388 | 2.1811 | 2.1811 | 2.1875 | H13 | 5.4232 | 6.4917 | 4.1968 | 4.4092 | 4.7553 | 2.7799 | 3.1143 | 2.5616 | 2.1654 | 2.5089 | 3.0706 | 1.0989 | 1.7689 | 2.1712 | 2.5241 | 3.0845 | 2.5148 | H14 | 5.4232 | 6.4917 | 4.1968 | 4.7553 | 4.4092 | 2.7799 | 2.5616 | 3.1143 | 2.1654 | 3.0706 | 2.5089 | 1.0989 | 1.7689 | 2.1712 | 3.0845 | 2.5241 | 2.5148 | C15 | 6.7095 | 7.5580 | 5.0858 | 5.2433 | 5.2433 | 3.9282 | 4.2208 | 4.2208 | 2.5524 | 2.7759 | 2.7759 | 1.5388 | 2.1712 | 2.1712 | 1.0971 | 1.0971 | 1.0964 | H16 | 6.9321 | 7.6764 | 5.2298 | 5.1560 | 5.4562 | 4.2391 | 4.7711 | 4.4286 | 2.8060 | 2.5792 | 3.1306 | 2.1811 | 2.5241 | 3.0845 | 1.0971 | 1.7768 | 1.7768 | H17 | 6.9321 | 7.6764 | 5.2298 | 5.4562 | 5.1560 | 4.2391 | 4.4286 | 4.7711 | 2.8060 | 3.1306 | 2.5792 | 2.1811 | 3.0845 | 2.5241 | 1.0971 | 1.7768 | 1.7768 | H18 | 7.5319 | 8.4726 | 6.0203 | 6.2230 | 6.2230 | 4.7387 | 4.9037 | 4.9037 | 3.5084 | 3.7829 | 3.7829 | 2.1875 | 2.5148 | 2.5148 | 1.0964 | 1.7768 | 1.7768 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H4 | 108.089 | S1 | C3 | H5 | 108.089 | |
S1 | C3 | C6 | 108.434 | H2 | S1 | C3 | 96.646 | |
C3 | C6 | H7 | 109.375 | C3 | C6 | H8 | 109.375 | |
C3 | C6 | C9 | 111.173 | H4 | C3 | H5 | 110.202 | |
H4 | C3 | C6 | 110.959 | H5 | C3 | C6 | 110.959 | |
C6 | C9 | H10 | 109.401 | C6 | C9 | H11 | 109.401 | |
C6 | C9 | C12 | 112.224 | H7 | C6 | H8 | 107.731 | |
H7 | C6 | C9 | 109.559 | H8 | C6 | C9 | 109.559 | |
C9 | C12 | H13 | 109.108 | C9 | C12 | H14 | 109.108 | |
C9 | C12 | C15 | 111.968 | H10 | C9 | H11 | 107.327 | |
H10 | C9 | C12 | 109.182 | H11 | C9 | C12 | 109.182 | |
C12 | C15 | H16 | 110.552 | C12 | C15 | H17 | 110.552 | |
C12 | C15 | H18 | 111.102 | H13 | C12 | H14 | 107.191 | |
H13 | C12 | C15 | 109.672 | H14 | C12 | C15 | 109.672 | |
H16 | C15 | H17 | 108.140 | H16 | C15 | H18 | 108.197 | |
H17 | C15 | H18 | 108.197 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.001 | |||
2 | H | 0.084 | |||
3 | C | -0.655 | |||
4 | H | 0.251 | |||
5 | H | 0.251 | |||
6 | C | -0.421 | |||
7 | H | 0.232 | |||
8 | H | 0.232 | |||
9 | C | -0.402 | |||
10 | H | 0.210 | |||
11 | H | 0.210 | |||
12 | C | -0.429 | |||
13 | H | 0.213 | |||
14 | H | 0.213 | |||
15 | C | -0.616 | |||
16 | H | 0.208 | |||
17 | H | 0.208 | |||
18 | H | 0.211 |
x | y | z | Total | |
---|---|---|---|---|
0.373 | -2.135 | 0.000 | 2.167 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 417.790 |
---|---|
(<r2>)1/2 | 20.440 |