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 | -556.211726 |
Energy at 298.15K | -556.222190 |
HF Energy | -556.211726 |
Nuclear repulsion energy | 232.658639 |
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 | 3065 | 3015 | 27.23 | |||
2 | A | 3058 | 3008 | 30.64 | |||
3 | A | 3054 | 3003 | 57.04 | |||
4 | A | 3048 | 2998 | 11.85 | |||
5 | A | 3044 | 2994 | 1.53 | |||
6 | A | 2989 | 2940 | 35.15 | |||
7 | A | 2980 | 2930 | 18.77 | |||
8 | A | 2975 | 2926 | 21.35 | |||
9 | A | 2965 | 2916 | 4.93 | |||
10 | A | 2618 | 2575 | 24.95 | |||
11 | A | 1490 | 1466 | 11.10 | |||
12 | A | 1487 | 1462 | 6.96 | |||
13 | A | 1476 | 1452 | 3.11 | |||
14 | A | 1468 | 1444 | 0.50 | |||
15 | A | 1456 | 1432 | 4.09 | |||
16 | A | 1398 | 1375 | 7.74 | |||
17 | A | 1378 | 1356 | 6.63 | |||
18 | A | 1344 | 1322 | 2.94 | |||
19 | A | 1328 | 1306 | 2.03 | |||
20 | A | 1253 | 1232 | 28.71 | |||
21 | A | 1215 | 1195 | 4.53 | |||
22 | A | 1173 | 1153 | 5.37 | |||
23 | A | 1126 | 1108 | 3.55 | |||
24 | A | 1066 | 1049 | 3.63 | |||
25 | A | 960 | 944 | 2.00 | |||
26 | A | 951 | 935 | 1.44 | |||
27 | A | 914 | 899 | 1.99 | |||
28 | A | 886 | 871 | 2.07 | |||
29 | A | 861 | 847 | 3.04 | |||
30 | A | 784 | 771 | 3.34 | |||
31 | A | 713 | 702 | 2.21 | |||
32 | A | 414 | 407 | 0.15 | |||
33 | A | 382 | 376 | 1.26 | |||
34 | A | 327 | 322 | 0.18 | |||
35 | A | 248 | 244 | 0.06 | |||
36 | A | 224 | 220 | 0.17 | |||
37 | A | 201 | 198 | 2.03 | |||
38 | A | 151 | 149 | 11.43 | |||
39 | A | 72 | 71 | 13.79 |
A | B | C |
---|---|---|
0.24406 | 0.07055 | 0.05887 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.010 | 1.459 | 0.168 |
H2 | 0.105 | 2.052 | -0.046 |
H3 | 1.179 | 1.486 | 1.260 |
H4 | 1.865 | 1.957 | -0.319 |
S5 | -1.913 | 0.063 | -0.131 |
H6 | -2.709 | -0.854 | 0.480 |
C7 | 2.169 | -0.785 | -0.064 |
H8 | 2.100 | -1.815 | -0.454 |
H9 | 3.029 | -0.295 | -0.551 |
H10 | 2.386 | -0.844 | 1.017 |
C11 | -0.308 | -0.724 | 0.334 |
H12 | -0.321 | -1.777 | 0.006 |
H13 | -0.194 | -0.701 | 1.432 |
C14 | 0.875 | 0.008 | -0.324 |
H15 | 0.693 | 0.025 | -1.416 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1026 | 1.1049 | 1.1034 | 3.2523 | 4.3898 | 2.5364 | 3.5067 | 2.7700 | 2.8145 | 2.5552 | 3.5024 | 2.7771 | 1.5382 | 2.1602 | H2 | 1.1026 | 1.7831 | 1.7841 | 2.8342 | 4.0786 | 3.5082 | 4.3705 | 3.7833 | 3.8370 | 2.8319 | 3.8525 | 3.1391 | 2.2016 | 2.5162 | H3 | 1.1049 | 1.7831 | 1.7846 | 3.6768 | 4.6041 | 2.8088 | 3.8320 | 3.1422 | 2.6355 | 2.8201 | 3.8037 | 2.5884 | 2.1876 | 3.0871 | H4 | 1.1034 | 1.7841 | 1.7846 | 4.2302 | 5.4275 | 2.7697 | 3.7812 | 2.5448 | 3.1468 | 3.5121 | 4.3386 | 3.7909 | 2.1858 | 2.5117 | S5 | 3.2523 | 2.8342 | 3.6768 | 4.2302 | 1.3592 | 4.1696 | 4.4429 | 4.9728 | 4.5412 | 1.8469 | 2.4367 | 2.4459 | 2.7948 | 2.9057 | H6 | 4.3898 | 4.0786 | 4.6041 | 5.4275 | 1.3592 | 4.9084 | 4.9923 | 5.8565 | 5.1228 | 2.4083 | 2.6029 | 2.6932 | 3.7722 | 3.9921 | C7 | 2.5364 | 3.5082 | 2.8088 | 2.7697 | 4.1696 | 4.9084 | 1.1038 | 1.1032 | 1.1049 | 2.5098 | 2.6816 | 2.7981 | 1.5399 | 2.1587 | H8 | 3.5067 | 4.3705 | 3.8320 | 3.7812 | 4.4429 | 4.9923 | 1.1038 | 1.7841 | 1.7860 | 2.7593 | 2.4655 | 3.1722 | 2.2006 | 2.5078 | H9 | 2.7700 | 3.7833 | 3.1422 | 2.5448 | 4.9728 | 5.8565 | 1.1032 | 1.7841 | 1.7823 | 3.4794 | 3.7058 | 3.8062 | 2.1875 | 2.5114 | H10 | 2.8145 | 3.8370 | 2.6355 | 3.1468 | 4.5412 | 5.1228 | 1.1049 | 1.7860 | 1.7823 | 2.7821 | 3.0367 | 2.6169 | 2.1932 | 3.0890 | C11 | 2.5552 | 2.8319 | 2.8201 | 3.5121 | 1.8469 | 2.4083 | 2.5098 | 2.7593 | 3.4794 | 2.7821 | 1.1027 | 1.1042 | 1.5388 | 2.1505 | H12 | 3.5024 | 3.8525 | 3.8037 | 4.3386 | 2.4367 | 2.6029 | 2.6816 | 2.4655 | 3.7058 | 3.0367 | 1.1027 | 1.7905 | 2.1736 | 2.5091 | H13 | 2.7771 | 3.1391 | 2.5884 | 3.7909 | 2.4459 | 2.6932 | 2.7981 | 3.1722 | 3.8062 | 2.6169 | 1.1042 | 1.7905 | 2.1747 | 3.0698 | C14 | 1.5382 | 2.2016 | 2.1876 | 2.1858 | 2.7948 | 3.7722 | 1.5399 | 2.2006 | 2.1875 | 2.1932 | 1.5388 | 2.1736 | 2.1747 | 1.1068 | H15 | 2.1602 | 2.5162 | 3.0871 | 2.5117 | 2.9057 | 3.9921 | 2.1587 | 2.5078 | 2.5114 | 3.0890 | 2.1505 | 2.5091 | 3.0698 | 1.1068 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.976 | C1 | C14 | C11 | 112.280 | |
C1 | C14 | H15 | 108.415 | H2 | C1 | H3 | 107.753 | |
H2 | C1 | H4 | 107.948 | H2 | C1 | C14 | 111.904 | |
H3 | C1 | H4 | 107.828 | H3 | C1 | C14 | 110.654 | |
H4 | C1 | C14 | 110.600 | S5 | C11 | H12 | 108.765 | |
S5 | C11 | H13 | 109.362 | S5 | C11 | C14 | 110.947 | |
H6 | S5 | C11 | 96.193 | C7 | C14 | C11 | 109.214 | |
C7 | C14 | H15 | 108.185 | H8 | C7 | H9 | 107.882 | |
H8 | C7 | H10 | 107.928 | H8 | C7 | C14 | 111.633 | |
H9 | C7 | H10 | 107.638 | H9 | C7 | C14 | 110.625 | |
H10 | C7 | C14 | 110.977 | C11 | C14 | H15 | 107.628 | |
H12 | C11 | H13 | 108.450 | H12 | C11 | C14 | 109.636 | |
H13 | C11 | C14 | 109.636 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.483 | |||
2 | H | 0.183 | |||
3 | H | 0.155 | |||
4 | H | 0.157 | |||
5 | S | -0.101 | |||
6 | H | 0.103 | |||
7 | C | -0.481 | |||
8 | H | 0.157 | |||
9 | H | 0.163 | |||
10 | H | 0.156 | |||
11 | C | -0.430 | |||
12 | H | 0.184 | |||
13 | H | 0.181 | |||
14 | C | -0.105 | |||
15 | H | 0.161 |
x | y | z | Total | |
---|---|---|---|---|
1.108 | -1.200 | 0.630 | 1.750 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.966 | -0.023 | -0.031 |
y | -0.023 | 8.511 | -0.237 |
z | -0.031 | -0.237 | 7.425 |
<r2> | 203.392 |
---|---|
(<r2>)1/2 | 14.262 |