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 | -556.580292 |
Energy at 298.15K | -556.591009 |
Nuclear repulsion energy | 234.823861 |
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 | 3144 | 3007 | 27.05 | |||
2 | A | 3137 | 3001 | 31.24 | |||
3 | A | 3134 | 2998 | 38.04 | |||
4 | A | 3129 | 2993 | 22.89 | |||
5 | A | 3125 | 2990 | 10.25 | |||
6 | A | 3070 | 2937 | 32.55 | |||
7 | A | 3053 | 2920 | 25.66 | |||
8 | A | 3048 | 2916 | 24.22 | |||
9 | A | 3048 | 2915 | 8.64 | |||
10 | A | 2734 | 2616 | 10.94 | |||
11 | A | 1506 | 1440 | 12.97 | |||
12 | A | 1503 | 1438 | 10.18 | |||
13 | A | 1493 | 1428 | 4.83 | |||
14 | A | 1484 | 1420 | 0.63 | |||
15 | A | 1474 | 1410 | 4.22 | |||
16 | A | 1419 | 1357 | 11.14 | |||
17 | A | 1402 | 1341 | 8.92 | |||
18 | A | 1370 | 1310 | 2.43 | |||
19 | A | 1355 | 1296 | 2.70 | |||
20 | A | 1279 | 1224 | 24.96 | |||
21 | A | 1235 | 1182 | 5.63 | |||
22 | A | 1197 | 1145 | 4.67 | |||
23 | A | 1151 | 1101 | 3.35 | |||
24 | A | 1089 | 1042 | 3.29 | |||
25 | A | 984 | 941 | 1.66 | |||
26 | A | 969 | 927 | 0.76 | |||
27 | A | 931 | 890 | 1.74 | |||
28 | A | 910 | 870 | 2.41 | |||
29 | A | 877 | 839 | 2.50 | |||
30 | A | 810 | 775 | 3.12 | |||
31 | A | 736 | 704 | 1.29 | |||
32 | A | 417 | 399 | 0.09 | |||
33 | A | 386 | 370 | 1.35 | |||
34 | A | 333 | 319 | 0.16 | |||
35 | A | 246 | 235 | 0.07 | |||
36 | A | 227 | 217 | 8.36 | |||
37 | A | 214 | 205 | 8.31 | |||
38 | A | 199 | 190 | 5.36 | |||
39 | A | 100 | 96 | 4.51 |
A | B | C |
---|---|---|
0.24832 | 0.07197 | 0.06003 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.982 | 1.447 | 0.164 |
H2 | 0.080 | 2.024 | -0.051 |
H3 | 1.143 | 1.474 | 1.248 |
H4 | 1.827 | 1.953 | -0.312 |
S5 | -1.893 | 0.065 | -0.121 |
H6 | -2.688 | -0.874 | 0.418 |
C7 | 2.161 | -0.764 | -0.056 |
H8 | 2.105 | -1.790 | -0.431 |
H9 | 3.012 | -0.276 | -0.539 |
H10 | 2.370 | -0.808 | 1.018 |
C11 | -0.303 | -0.731 | 0.318 |
H12 | -0.323 | -1.767 | -0.030 |
H13 | -0.187 | -0.733 | 1.407 |
C14 | 0.870 | 0.006 | -0.326 |
H15 | 0.698 | 0.020 | -1.409 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0927 | 1.0954 | 1.0933 | 3.2034 | 4.3499 | 2.5150 | 3.4772 | 2.7537 | 2.7826 | 2.5342 | 3.4740 | 2.7680 | 1.5261 | 2.1437 | H2 | 1.0927 | 1.7663 | 1.7677 | 2.7812 | 4.0343 | 3.4787 | 4.3345 | 3.7584 | 3.7964 | 2.8060 | 3.8116 | 3.1298 | 2.1840 | 2.4985 | H3 | 1.0954 | 1.7663 | 1.7687 | 3.6163 | 4.5691 | 2.7825 | 3.7940 | 3.1220 | 2.6016 | 2.7964 | 3.7793 | 2.5816 | 2.1691 | 3.0617 | H4 | 1.0933 | 1.7677 | 1.7687 | 4.1760 | 5.3762 | 2.7491 | 3.7548 | 2.5348 | 3.1128 | 3.4841 | 4.3051 | 3.7709 | 2.1693 | 2.4933 | S5 | 3.2034 | 2.7812 | 3.6163 | 4.1760 | 1.3426 | 4.1383 | 4.4181 | 4.9348 | 4.4988 | 1.8314 | 2.4138 | 2.4251 | 2.7711 | 2.8941 | H6 | 4.3499 | 4.0343 | 4.5691 | 5.3762 | 1.3426 | 4.8730 | 4.9527 | 5.8103 | 5.0943 | 2.3908 | 2.5669 | 2.6931 | 3.7394 | 3.9497 | C7 | 2.5150 | 3.4787 | 2.7825 | 2.7491 | 4.1383 | 4.8730 | 1.0937 | 1.0934 | 1.0953 | 2.4926 | 2.6788 | 2.7656 | 1.5274 | 2.1419 | H8 | 3.4772 | 4.3345 | 3.7940 | 3.7548 | 4.4181 | 4.9527 | 1.0937 | 1.7678 | 1.7702 | 2.7352 | 2.4610 | 3.1213 | 2.1823 | 2.4926 | H9 | 2.7537 | 3.7584 | 3.1220 | 2.5348 | 4.9348 | 5.8103 | 1.0934 | 1.7678 | 1.7660 | 3.4544 | 3.6881 | 3.7712 | 2.1713 | 2.4904 | H10 | 2.7826 | 3.7964 | 2.6016 | 3.1128 | 4.4988 | 5.0943 | 1.0953 | 1.7702 | 1.7660 | 2.7651 | 3.0452 | 2.5874 | 2.1732 | 3.0625 | C11 | 2.5342 | 2.8060 | 2.7964 | 3.4841 | 1.8314 | 2.3908 | 2.4926 | 2.7352 | 3.4544 | 2.7651 | 1.0923 | 1.0944 | 1.5279 | 2.1334 | H12 | 3.4740 | 3.8116 | 3.7793 | 4.3051 | 2.4138 | 2.5669 | 2.6788 | 2.4610 | 3.6881 | 3.0452 | 1.0923 | 1.7748 | 2.1569 | 2.4770 | H13 | 2.7680 | 3.1298 | 2.5816 | 3.7709 | 2.4251 | 2.6931 | 2.7656 | 3.1213 | 3.7712 | 2.5874 | 1.0944 | 1.7748 | 2.1592 | 3.0460 | C14 | 1.5261 | 2.1840 | 2.1691 | 2.1693 | 2.7711 | 3.7394 | 1.5274 | 2.1823 | 2.1713 | 2.1732 | 1.5279 | 2.1569 | 2.1592 | 1.0974 | H15 | 2.1437 | 2.4985 | 3.0617 | 2.4933 | 2.8941 | 3.9497 | 2.1419 | 2.4926 | 2.4904 | 3.0625 | 2.1334 | 2.4770 | 3.0460 | 1.0974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.897 | C1 | C14 | C11 | 112.152 | |
C1 | C14 | H15 | 108.484 | H2 | C1 | H3 | 107.655 | |
H2 | C1 | H4 | 107.925 | H2 | C1 | C14 | 111.954 | |
H3 | C1 | H4 | 107.821 | H3 | C1 | C14 | 110.594 | |
H4 | C1 | C14 | 110.731 | S5 | C11 | H12 | 108.646 | |
S5 | C11 | H13 | 109.370 | S5 | C11 | C14 | 110.835 | |
H6 | S5 | C11 | 96.534 | C7 | C14 | C11 | 109.337 | |
C7 | C14 | H15 | 108.261 | H8 | C7 | H9 | 107.858 | |
H8 | C7 | H10 | 107.935 | H8 | C7 | C14 | 111.655 | |
H9 | C7 | H10 | 107.591 | H9 | C7 | C14 | 110.804 | |
H10 | C7 | C14 | 110.837 | C11 | C14 | H15 | 107.575 | |
H12 | C11 | H13 | 108.513 | H12 | C11 | C14 | 109.685 | |
H13 | C11 | C14 | 109.749 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.507 | |||
2 | H | 0.168 | |||
3 | H | 0.158 | |||
4 | H | 0.155 | |||
5 | S | -0.076 | |||
6 | H | 0.071 | |||
7 | C | -0.600 | |||
8 | H | 0.155 | |||
9 | H | 0.162 | |||
10 | H | 0.159 | |||
11 | C | -0.511 | |||
12 | H | 0.187 | |||
13 | H | 0.192 | |||
14 | C | 0.118 | |||
15 | H | 0.169 |
x | y | z | Total | |
---|---|---|---|---|
1.078 | -1.188 | 0.594 | 1.710 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.824 | -0.132 | 0.047 |
y | -0.132 | 9.485 | 0.010 |
z | 0.047 | 0.010 | 8.689 |
<r2> | 200.396 |
---|---|
(<r2>)1/2 | 14.156 |