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 | -556.559116 |
Energy at 298.15K | -556.569586 |
HF Energy | -556.559116 |
Nuclear repulsion energy | 232.691754 |
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 | 3073 | 3020 | 32.33 | |||
2 | A | 3062 | 3010 | 44.74 | |||
3 | A | 3061 | 3009 | 55.68 | |||
4 | A | 3054 | 3002 | 23.23 | |||
5 | A | 3050 | 2997 | 10.94 | |||
6 | A | 2999 | 2947 | 40.72 | |||
7 | A | 2983 | 2931 | 32.33 | |||
8 | A | 2976 | 2925 | 35.75 | |||
9 | A | 2975 | 2924 | 5.26 | |||
10 | A | 2644 | 2599 | 18.15 | |||
11 | A | 1487 | 1461 | 15.01 | |||
12 | A | 1482 | 1457 | 4.90 | |||
13 | A | 1472 | 1447 | 3.94 | |||
14 | A | 1465 | 1439 | 0.55 | |||
15 | A | 1453 | 1428 | 3.78 | |||
16 | A | 1399 | 1374 | 8.34 | |||
17 | A | 1378 | 1354 | 6.22 | |||
18 | A | 1344 | 1321 | 3.09 | |||
19 | A | 1330 | 1308 | 2.38 | |||
20 | A | 1261 | 1239 | 31.47 | |||
21 | A | 1217 | 1196 | 4.49 | |||
22 | A | 1170 | 1150 | 5.02 | |||
23 | A | 1121 | 1101 | 3.50 | |||
24 | A | 1068 | 1050 | 3.47 | |||
25 | A | 956 | 940 | 1.23 | |||
26 | A | 950 | 934 | 0.54 | |||
27 | A | 920 | 905 | 1.60 | |||
28 | A | 886 | 870 | 2.03 | |||
29 | A | 864 | 849 | 2.44 | |||
30 | A | 776 | 763 | 3.69 | |||
31 | A | 704 | 692 | 2.71 | |||
32 | A | 421 | 414 | 0.11 | |||
33 | A | 389 | 382 | 1.50 | |||
34 | A | 333 | 328 | 0.23 | |||
35 | A | 245 | 241 | 0.16 | |||
36 | A | 216 | 212 | 0.25 | |||
37 | A | 202 | 198 | 1.82 | |||
38 | A | 140 | 137 | 8.80 | |||
39 | A | 67 | 66 | 13.76 |
A | B | C |
---|---|---|
0.24438 | 0.07034 | 0.05875 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.008 | 1.458 | 0.165 |
H2 | 0.109 | 2.047 | -0.057 |
H3 | 1.164 | 1.483 | 1.255 |
H4 | 1.865 | 1.954 | -0.310 |
S5 | -1.919 | 0.067 | -0.123 |
H6 | -2.705 | -0.886 | 0.424 |
C7 | 2.176 | -0.780 | -0.059 |
H8 | 2.110 | -1.809 | -0.438 |
H9 | 3.032 | -0.293 | -0.546 |
H10 | 2.387 | -0.827 | 1.020 |
C11 | -0.303 | -0.729 | 0.326 |
H12 | -0.327 | -1.772 | -0.017 |
H13 | -0.190 | -0.721 | 1.419 |
C14 | 0.879 | 0.007 | -0.327 |
H15 | 0.704 | 0.021 | -1.416 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0975 | 1.1007 | 1.0988 | 3.2533 | 4.3984 | 2.5343 | 3.5008 | 2.7700 | 2.8027 | 2.5551 | 3.4995 | 2.7847 | 1.5378 | 2.1581 | H2 | 1.0975 | 1.7755 | 1.7771 | 2.8354 | 4.0932 | 3.5021 | 4.3617 | 3.7769 | 3.8227 | 2.8330 | 3.8441 | 3.1514 | 2.1978 | 2.5113 | H3 | 1.1007 | 1.7755 | 1.7786 | 3.6612 | 4.6118 | 2.8050 | 3.8208 | 3.1446 | 2.6241 | 2.8120 | 3.7986 | 2.5913 | 2.1819 | 3.0788 | H4 | 1.0988 | 1.7771 | 1.7786 | 4.2327 | 5.4305 | 2.7623 | 3.7731 | 2.5428 | 3.1263 | 3.5078 | 4.3326 | 3.7907 | 2.1822 | 2.5110 | S5 | 3.2533 | 2.8354 | 3.6612 | 4.2327 | 1.3505 | 4.1816 | 4.4551 | 4.9823 | 4.5437 | 1.8558 | 2.4337 | 2.4464 | 2.8063 | 2.9249 | H6 | 4.3984 | 4.0932 | 4.6118 | 5.4305 | 1.3505 | 4.9058 | 4.9778 | 5.8489 | 5.1273 | 2.4088 | 2.5753 | 2.7097 | 3.7695 | 3.9787 | C7 | 2.5343 | 3.5021 | 2.8050 | 2.7623 | 4.1816 | 4.9058 | 1.0993 | 1.0989 | 1.1007 | 2.5093 | 2.6928 | 2.7907 | 1.5400 | 2.1559 | H8 | 3.5008 | 4.3617 | 3.8208 | 3.7731 | 4.4551 | 4.9778 | 1.0993 | 1.7780 | 1.7801 | 2.7520 | 2.4736 | 3.1507 | 2.1967 | 2.5065 | H9 | 2.7700 | 3.7769 | 3.1446 | 2.5428 | 4.9823 | 5.8489 | 1.0989 | 1.7780 | 1.7760 | 3.4752 | 3.7085 | 3.7989 | 2.1848 | 2.5051 | H10 | 2.8027 | 3.8227 | 2.6241 | 3.1263 | 4.5437 | 5.1273 | 1.1007 | 1.7801 | 1.7760 | 2.7803 | 3.0554 | 2.6104 | 2.1873 | 3.0799 | C11 | 2.5551 | 2.8330 | 2.8120 | 3.5078 | 1.8558 | 2.4088 | 2.5093 | 2.7520 | 3.4752 | 2.7803 | 1.0975 | 1.0995 | 1.5385 | 2.1474 | H12 | 3.4995 | 3.8441 | 3.7986 | 4.3326 | 2.4337 | 2.5753 | 2.6928 | 2.4736 | 3.7085 | 3.0554 | 1.0975 | 1.7848 | 2.1716 | 2.4972 | H13 | 2.7847 | 3.1514 | 2.5913 | 3.7907 | 2.4464 | 2.7097 | 2.7907 | 3.1507 | 3.7989 | 2.6104 | 1.0995 | 1.7848 | 2.1736 | 3.0642 | C14 | 1.5378 | 2.1978 | 2.1819 | 2.1822 | 2.8063 | 3.7695 | 1.5400 | 2.1967 | 2.1848 | 2.1873 | 1.5385 | 2.1716 | 2.1736 | 1.1027 | H15 | 2.1581 | 2.5113 | 3.0788 | 2.5110 | 2.9249 | 3.9787 | 2.1559 | 2.5065 | 2.5051 | 3.0799 | 2.1474 | 2.4972 | 3.0642 | 1.1027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.815 | C1 | C14 | C11 | 112.648 | |
C1 | C14 | H15 | 108.386 | H2 | C1 | H3 | 107.665 | |
H2 | C1 | H4 | 107.867 | H2 | C1 | C14 | 112.165 | |
H3 | C1 | H4 | 107.819 | H3 | C1 | C14 | 110.457 | |
H4 | C1 | C14 | 110.704 | S5 | C11 | H12 | 108.270 | |
S5 | C11 | H13 | 109.313 | S5 | C11 | C14 | 111.728 | |
H6 | S5 | C11 | 96.786 | C7 | C14 | C11 | 109.362 | |
C7 | C14 | H15 | 107.969 | H8 | C7 | H9 | 107.860 | |
H8 | C7 | H10 | 107.945 | H8 | C7 | C14 | 111.664 | |
H9 | C7 | H10 | 107.621 | H9 | C7 | C14 | 110.850 | |
H10 | C7 | C14 | 110.743 | C11 | C14 | H15 | 107.493 | |
H12 | C11 | H13 | 108.284 | H12 | C11 | C14 | 109.575 | |
H13 | C11 | C14 | 109.598 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.553 | |||
2 | H | 0.164 | |||
3 | H | 0.150 | |||
4 | H | 0.149 | |||
5 | S | -0.079 | |||
6 | H | 0.067 | |||
7 | C | -0.620 | |||
8 | H | 0.149 | |||
9 | H | 0.156 | |||
10 | H | 0.152 | |||
11 | C | -0.527 | |||
12 | H | 0.180 | |||
13 | H | 0.182 | |||
14 | C | 0.277 | |||
15 | H | 0.153 |
x | y | z | Total | |
---|---|---|---|---|
1.125 | -1.164 | 0.590 | 1.723 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.380 | -0.164 | 0.051 |
y | -0.164 | 9.881 | 0.033 |
z | 0.051 | 0.033 | 9.023 |
<r2> | 204.196 |
---|---|
(<r2>)1/2 | 14.290 |