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 | -556.644602 |
Energy at 298.15K | -556.655365 |
HF Energy | -556.644602 |
Nuclear repulsion energy | 234.207721 |
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 | 3132 | 2996 | 28.97 | |||
2 | A | 3127 | 2991 | 36.90 | |||
3 | A | 3124 | 2988 | 35.86 | |||
4 | A | 3116 | 2981 | 35.42 | |||
5 | A | 3112 | 2976 | 7.47 | |||
6 | A | 3066 | 2933 | 32.73 | |||
7 | A | 3049 | 2917 | 9.58 | |||
8 | A | 3043 | 2910 | 16.85 | |||
9 | A | 3039 | 2907 | 25.55 | |||
10 | A | 2801 | 2679 | 6.51 | |||
11 | A | 1515 | 1449 | 11.85 | |||
12 | A | 1514 | 1448 | 9.69 | |||
13 | A | 1503 | 1437 | 5.62 | |||
14 | A | 1491 | 1426 | 0.24 | |||
15 | A | 1478 | 1414 | 4.50 | |||
16 | A | 1431 | 1369 | 10.11 | |||
17 | A | 1415 | 1353 | 9.08 | |||
18 | A | 1387 | 1326 | 3.38 | |||
19 | A | 1367 | 1308 | 1.88 | |||
20 | A | 1298 | 1241 | 27.17 | |||
21 | A | 1251 | 1196 | 4.09 | |||
22 | A | 1206 | 1153 | 5.37 | |||
23 | A | 1160 | 1110 | 3.50 | |||
24 | A | 1102 | 1054 | 5.43 | |||
25 | A | 990 | 947 | 1.58 | |||
26 | A | 980 | 938 | 0.47 | |||
27 | A | 943 | 902 | 1.62 | |||
28 | A | 923 | 882 | 2.31 | |||
29 | A | 883 | 845 | 3.60 | |||
30 | A | 814 | 779 | 3.49 | |||
31 | A | 742 | 709 | 1.95 | |||
32 | A | 432 | 413 | 0.12 | |||
33 | A | 403 | 386 | 1.30 | |||
34 | A | 346 | 331 | 0.17 | |||
35 | A | 260 | 249 | 0.07 | |||
36 | A | 235 | 225 | 0.28 | |||
37 | A | 213 | 204 | 2.03 | |||
38 | A | 173 | 165 | 18.47 | |||
39 | A | 80 | 76 | 8.97 |
A | B | C |
---|---|---|
0.24688 | 0.07123 | 0.05959 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.023 | 1.449 | 0.163 |
H2 | 0.141 | 2.052 | -0.062 |
H3 | 1.176 | 1.473 | 1.247 |
H4 | 1.885 | 1.927 | -0.309 |
S5 | -1.911 | 0.068 | -0.124 |
H6 | -2.706 | -0.860 | 0.433 |
C7 | 2.156 | -0.788 | -0.059 |
H8 | 2.081 | -1.810 | -0.443 |
H9 | 3.015 | -0.312 | -0.539 |
H10 | 2.362 | -0.844 | 1.015 |
C11 | -0.312 | -0.714 | 0.327 |
H12 | -0.337 | -1.753 | -0.006 |
H13 | -0.200 | -0.699 | 1.415 |
C14 | 0.874 | 0.006 | -0.324 |
H15 | 0.702 | 0.021 | -1.407 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0920 | 1.0954 | 1.0931 | 3.2548 | 4.3943 | 2.5183 | 3.4799 | 2.7507 | 2.7891 | 2.5469 | 3.4828 | 2.7705 | 1.5305 | 2.1467 | H2 | 1.0920 | 1.7670 | 1.7665 | 2.8545 | 4.1025 | 3.4833 | 4.3393 | 3.7528 | 3.8059 | 2.8298 | 3.8355 | 3.1410 | 2.1898 | 2.5002 | H3 | 1.0954 | 1.7670 | 1.7690 | 3.6585 | 4.6024 | 2.7899 | 3.8020 | 3.1243 | 2.6136 | 2.8009 | 3.7774 | 2.5768 | 2.1712 | 3.0627 | H4 | 1.0931 | 1.7665 | 1.7690 | 4.2306 | 5.4222 | 2.7405 | 3.7447 | 2.5190 | 3.1078 | 3.4938 | 4.3096 | 3.7701 | 2.1712 | 2.4983 | S5 | 3.2548 | 2.8545 | 3.6585 | 4.2306 | 1.3434 | 4.1566 | 4.4232 | 4.9581 | 4.5152 | 1.8359 | 2.4097 | 2.4257 | 2.7926 | 2.9105 | H6 | 4.3943 | 4.1025 | 4.6024 | 5.4222 | 1.3434 | 4.8881 | 4.9592 | 5.8296 | 5.1021 | 2.4012 | 2.5700 | 2.6970 | 3.7607 | 3.9717 | C7 | 2.5183 | 3.4833 | 2.7899 | 2.7405 | 4.1566 | 4.8881 | 1.0936 | 1.0931 | 1.0952 | 2.4995 | 2.6737 | 2.7807 | 1.5312 | 2.1417 | H8 | 3.4799 | 4.3393 | 3.8020 | 3.7447 | 4.4232 | 4.9592 | 1.0936 | 1.7678 | 1.7708 | 2.7428 | 2.4581 | 3.1445 | 2.1837 | 2.4871 | H9 | 2.7507 | 3.7528 | 3.1243 | 2.5190 | 4.9581 | 5.8296 | 1.0931 | 1.7678 | 1.7672 | 3.4617 | 3.6875 | 3.7820 | 2.1754 | 2.4937 | H10 | 2.7891 | 3.8059 | 2.6136 | 3.1078 | 4.5152 | 5.1021 | 1.0952 | 1.7708 | 1.7672 | 2.7644 | 3.0255 | 2.5972 | 2.1747 | 3.0612 | C11 | 2.5469 | 2.8298 | 2.8009 | 3.4938 | 1.8359 | 2.4012 | 2.4995 | 2.7428 | 3.4617 | 2.7644 | 1.0915 | 1.0936 | 1.5326 | 2.1387 | H12 | 3.4828 | 3.8355 | 3.7774 | 4.3096 | 2.4097 | 2.5700 | 2.6737 | 2.4581 | 3.6875 | 3.0255 | 1.0915 | 1.7743 | 2.1590 | 2.4875 | H13 | 2.7705 | 3.1410 | 2.5768 | 3.7701 | 2.4257 | 2.6970 | 2.7807 | 3.1445 | 3.7820 | 2.5972 | 1.0936 | 1.7743 | 2.1619 | 3.0484 | C14 | 1.5305 | 2.1898 | 2.1712 | 2.1712 | 2.7926 | 3.7607 | 1.5312 | 2.1837 | 2.1754 | 2.1747 | 1.5326 | 2.1590 | 2.1619 | 1.0966 | H15 | 2.1467 | 2.5002 | 3.0627 | 2.4983 | 2.9105 | 3.9717 | 2.1417 | 2.4871 | 2.4937 | 3.0612 | 2.1387 | 2.4875 | 3.0484 | 1.0966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.669 | C1 | C14 | C11 | 112.497 | |
C1 | C14 | H15 | 108.462 | H2 | C1 | H3 | 107.762 | |
H2 | C1 | H4 | 107.878 | H2 | C1 | C14 | 112.144 | |
H3 | C1 | H4 | 107.866 | H3 | C1 | C14 | 110.451 | |
H4 | C1 | C14 | 110.584 | S5 | C11 | H12 | 108.097 | |
S5 | C11 | H13 | 109.157 | S5 | C11 | C14 | 111.684 | |
H6 | S5 | C11 | 96.878 | C7 | C14 | C11 | 109.332 | |
C7 | C14 | H15 | 108.030 | H8 | C7 | H9 | 107.885 | |
H8 | C7 | H10 | 108.008 | H8 | C7 | C14 | 111.514 | |
H9 | C7 | H10 | 107.720 | H9 | C7 | C14 | 110.873 | |
H10 | C7 | C14 | 110.693 | C11 | C14 | H15 | 107.704 | |
H12 | C11 | H13 | 108.584 | H12 | C11 | C14 | 109.575 | |
H13 | C11 | C14 | 109.678 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.292 | |||
2 | H | 0.140 | |||
3 | H | 0.112 | |||
4 | H | 0.119 | |||
5 | S | -0.049 | |||
6 | H | 0.074 | |||
7 | C | -0.301 | |||
8 | H | 0.119 | |||
9 | H | 0.124 | |||
10 | H | 0.114 | |||
11 | C | -0.371 | |||
12 | H | 0.163 | |||
13 | H | 0.156 | |||
14 | C | -0.253 | |||
15 | H | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
1.093 | -1.117 | 0.716 | 1.719 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.487 | -0.148 | -0.001 |
y | -0.148 | 8.972 | -0.382 |
z | -0.001 | -0.382 | 7.913 |
<r2> | 201.704 |
---|---|
(<r2>)1/2 | 14.202 |