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 | -556.667979 |
Energy at 298.15K | -556.678744 |
HF Energy | -556.667979 |
Nuclear repulsion energy | 234.757686 |
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 | 3134 | 2996 | 26.40 | |||
2 | A | 3127 | 2990 | 32.97 | |||
3 | A | 3126 | 2988 | 33.66 | |||
4 | A | 3118 | 2981 | 32.03 | |||
5 | A | 3114 | 2977 | 6.88 | |||
6 | A | 3069 | 2934 | 30.14 | |||
7 | A | 3052 | 2918 | 12.36 | |||
8 | A | 3046 | 2912 | 13.10 | |||
9 | A | 3044 | 2910 | 24.82 | |||
10 | A | 2795 | 2672 | 4.25 | |||
11 | A | 1517 | 1450 | 4.01 | |||
12 | A | 1516 | 1450 | 13.56 | |||
13 | A | 1505 | 1439 | 6.64 | |||
14 | A | 1492 | 1426 | 0.30 | |||
15 | A | 1479 | 1414 | 4.30 | |||
16 | A | 1434 | 1371 | 8.20 | |||
17 | A | 1416 | 1354 | 8.55 | |||
18 | A | 1385 | 1324 | 1.49 | |||
19 | A | 1367 | 1306 | 1.49 | |||
20 | A | 1288 | 1231 | 18.27 | |||
21 | A | 1249 | 1194 | 2.72 | |||
22 | A | 1206 | 1153 | 5.48 | |||
23 | A | 1159 | 1108 | 2.51 | |||
24 | A | 1095 | 1047 | 2.78 | |||
25 | A | 988 | 945 | 1.23 | |||
26 | A | 983 | 940 | 0.39 | |||
27 | A | 944 | 902 | 1.50 | |||
28 | A | 919 | 878 | 1.76 | |||
29 | A | 879 | 840 | 2.28 | |||
30 | A | 812 | 777 | 2.75 | |||
31 | A | 743 | 710 | 1.34 | |||
32 | A | 430 | 412 | 0.10 | |||
33 | A | 402 | 384 | 0.92 | |||
34 | A | 345 | 330 | 0.12 | |||
35 | A | 262 | 251 | 0.07 | |||
36 | A | 239 | 229 | 0.11 | |||
37 | A | 213 | 203 | 2.09 | |||
38 | A | 171 | 164 | 11.48 | |||
39 | A | 77 | 73 | 7.66 |
A | B | C |
---|---|---|
0.24778 | 0.07159 | 0.05989 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.016 | 1.446 | 0.163 |
H2 | 0.132 | 2.043 | -0.057 |
H3 | 1.174 | 1.469 | 1.244 |
H4 | 1.873 | 1.926 | -0.310 |
S5 | -1.904 | 0.068 | -0.124 |
H6 | -2.703 | -0.858 | 0.425 |
C7 | 2.152 | -0.784 | -0.060 |
H8 | 2.079 | -1.803 | -0.444 |
H9 | 3.009 | -0.306 | -0.535 |
H10 | 2.356 | -0.841 | 1.012 |
C11 | -0.310 | -0.714 | 0.327 |
H12 | -0.338 | -1.751 | -0.005 |
H13 | -0.199 | -0.701 | 1.412 |
C14 | 0.872 | 0.006 | -0.324 |
H15 | 0.698 | 0.022 | -1.404 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0894 | 1.0926 | 1.0904 | 3.2416 | 4.3830 | 2.5125 | 3.4712 | 2.7440 | 2.7829 | 2.5402 | 3.4755 | 2.7650 | 1.5270 | 2.1410 | H2 | 1.0894 | 1.7629 | 1.7631 | 2.8375 | 4.0853 | 3.4747 | 4.3276 | 3.7450 | 3.7955 | 2.8189 | 3.8229 | 3.1302 | 2.1835 | 2.4937 | H3 | 1.0926 | 1.7629 | 1.7645 | 3.6473 | 4.5950 | 2.7810 | 3.7908 | 3.1125 | 2.6052 | 2.7945 | 3.7696 | 2.5731 | 2.1657 | 3.0546 | H4 | 1.0904 | 1.7631 | 1.7645 | 4.2136 | 5.4070 | 2.7361 | 3.7367 | 2.5150 | 3.1045 | 3.4851 | 4.3012 | 3.7632 | 2.1660 | 2.4908 | S5 | 3.2416 | 2.8375 | 3.6473 | 4.2136 | 1.3407 | 4.1452 | 4.4120 | 4.9445 | 4.5009 | 1.8312 | 2.4025 | 2.4195 | 2.7832 | 2.9004 | H6 | 4.3830 | 4.0853 | 4.5950 | 5.4070 | 1.3407 | 4.8801 | 4.9514 | 5.8187 | 5.0925 | 2.3988 | 2.5640 | 2.6958 | 3.7529 | 3.9608 | C7 | 2.5125 | 3.4747 | 2.7810 | 2.7361 | 4.1452 | 4.8801 | 1.0907 | 1.0904 | 1.0924 | 2.4940 | 2.6719 | 2.7754 | 1.5279 | 2.1378 | H8 | 3.4712 | 4.3276 | 3.7908 | 3.7367 | 4.4120 | 4.9514 | 1.0907 | 1.7640 | 1.7662 | 2.7367 | 2.4574 | 3.1382 | 2.1779 | 2.4812 | H9 | 2.7440 | 3.7450 | 3.1125 | 2.5150 | 4.9445 | 5.8187 | 1.0904 | 1.7640 | 1.7631 | 3.4541 | 3.6839 | 3.7740 | 2.1708 | 2.4903 | H10 | 2.7829 | 3.7955 | 2.6052 | 3.1045 | 4.5009 | 5.0925 | 1.0924 | 1.7662 | 1.7631 | 2.7556 | 3.0195 | 2.5897 | 2.1691 | 3.0540 | C11 | 2.5402 | 2.8189 | 2.7945 | 3.4851 | 1.8312 | 2.3988 | 2.4940 | 2.7367 | 3.4541 | 2.7556 | 1.0886 | 1.0907 | 1.5294 | 2.1341 | H12 | 3.4755 | 3.8229 | 3.7696 | 4.3012 | 2.4025 | 2.5640 | 2.6719 | 2.4574 | 3.6839 | 3.0195 | 1.0886 | 1.7689 | 2.1562 | 2.4840 | H13 | 2.7650 | 3.1302 | 2.5731 | 3.7632 | 2.4195 | 2.6958 | 2.7754 | 3.1382 | 3.7740 | 2.5897 | 1.0907 | 1.7689 | 2.1585 | 3.0423 | C14 | 1.5270 | 2.1835 | 2.1657 | 2.1660 | 2.7832 | 3.7529 | 1.5279 | 2.1779 | 2.1708 | 2.1691 | 1.5294 | 2.1562 | 2.1585 | 1.0937 | H15 | 2.1410 | 2.4937 | 3.0546 | 2.4908 | 2.9004 | 3.9608 | 2.1378 | 2.4812 | 2.4903 | 3.0540 | 2.1341 | 2.4840 | 3.0423 | 1.0937 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.661 | C1 | C14 | C11 | 112.428 | |
C1 | C14 | H15 | 108.434 | H2 | C1 | H3 | 107.790 | |
H2 | C1 | H4 | 107.965 | H2 | C1 | C14 | 112.050 | |
H3 | C1 | H4 | 107.865 | H3 | C1 | C14 | 110.433 | |
H4 | C1 | C14 | 110.587 | S5 | C11 | H12 | 108.030 | |
S5 | C11 | H13 | 109.159 | S5 | C11 | C14 | 111.512 | |
H6 | S5 | C11 | 97.065 | C7 | C14 | C11 | 109.323 | |
C7 | C14 | H15 | 108.118 | H8 | C7 | H9 | 107.951 | |
H8 | C7 | H10 | 108.002 | H8 | C7 | C14 | 111.448 | |
H9 | C7 | H10 | 107.749 | H9 | C7 | C14 | 110.901 | |
H10 | C7 | C14 | 110.647 | C11 | C14 | H15 | 107.738 | |
H12 | C11 | H13 | 108.523 | H12 | C11 | C14 | 109.747 | |
H13 | C11 | C14 | 109.804 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.287 | |||
2 | H | 0.112 | |||
3 | H | 0.087 | |||
4 | H | 0.095 | |||
5 | S | -0.182 | |||
6 | H | 0.098 | |||
7 | C | -0.289 | |||
8 | H | 0.095 | |||
9 | H | 0.097 | |||
10 | H | 0.089 | |||
11 | C | -0.178 | |||
12 | H | 0.116 | |||
13 | H | 0.110 | |||
14 | C | -0.076 | |||
15 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
1.068 | -1.027 | 0.624 | 1.608 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.019 | -0.131 | 0.005 |
y | -0.131 | 9.535 | -0.285 |
z | 0.005 | -0.285 | 8.414 |
<r2> | 200.662 |
---|---|
(<r2>)1/2 | 14.166 |