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 | -556.574549 |
Energy at 298.15K | -556.585131 |
Nuclear repulsion energy | 233.719689 |
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 | 3127 | 3017 | 28.04 | |||
2 | A | 3122 | 3012 | 27.27 | |||
3 | A | 3120 | 3009 | 28.35 | |||
4 | A | 3112 | 3002 | 34.63 | |||
5 | A | 3107 | 2997 | 8.82 | |||
6 | A | 3056 | 2948 | 30.37 | |||
7 | A | 3037 | 2929 | 20.18 | |||
8 | A | 3032 | 2925 | 4.67 | |||
9 | A | 3030 | 2923 | 25.16 | |||
10 | A | 2693 | 2598 | 3.69 | |||
11 | A | 1481 | 1429 | 11.26 | |||
12 | A | 1477 | 1425 | 6.77 | |||
13 | A | 1467 | 1415 | 4.17 | |||
14 | A | 1458 | 1406 | 0.62 | |||
15 | A | 1449 | 1397 | 3.65 | |||
16 | A | 1399 | 1349 | 9.29 | |||
17 | A | 1382 | 1333 | 8.38 | |||
18 | A | 1355 | 1307 | 1.08 | |||
19 | A | 1340 | 1292 | 1.44 | |||
20 | A | 1258 | 1214 | 16.20 | |||
21 | A | 1223 | 1180 | 5.38 | |||
22 | A | 1190 | 1148 | 4.69 | |||
23 | A | 1144 | 1103 | 2.65 | |||
24 | A | 1075 | 1037 | 2.36 | |||
25 | A | 977 | 942 | 1.93 | |||
26 | A | 963 | 929 | 0.97 | |||
27 | A | 921 | 888 | 1.71 | |||
28 | A | 900 | 868 | 1.51 | |||
29 | A | 867 | 836 | 2.23 | |||
30 | A | 803 | 775 | 3.27 | |||
31 | A | 730 | 704 | 1.90 | |||
32 | A | 424 | 409 | 0.13 | |||
33 | A | 392 | 378 | 0.96 | |||
34 | A | 337 | 325 | 0.11 | |||
35 | A | 246 | 237 | 0.15 | |||
36 | A | 215 | 207 | 0.15 | |||
37 | A | 203 | 195 | 1.58 | |||
38 | A | 151 | 146 | 8.20 | |||
39 | A | 71 | 69 | 9.40 |
A | B | C |
---|---|---|
0.24618 | 0.07115 | 0.05941 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.001 | 1.451 | 0.165 |
H2 | 0.097 | 2.036 | -0.046 |
H3 | 1.174 | 1.484 | 1.252 |
H4 | 1.848 | 1.951 | -0.325 |
S5 | -1.905 | 0.066 | -0.126 |
H6 | -2.707 | -0.874 | 0.431 |
C7 | 2.164 | -0.776 | -0.063 |
H8 | 2.098 | -1.804 | -0.447 |
H9 | 3.018 | -0.289 | -0.552 |
H10 | 2.384 | -0.831 | 1.014 |
C11 | -0.304 | -0.725 | 0.330 |
H12 | -0.329 | -1.767 | -0.012 |
H13 | -0.198 | -0.715 | 1.424 |
C14 | 0.873 | 0.006 | -0.319 |
H15 | 0.695 | 0.021 | -1.407 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0979 | 1.1007 | 1.0987 | 3.2331 | 4.3846 | 2.5225 | 3.4884 | 2.7584 | 2.8001 | 2.5429 | 3.4869 | 2.7776 | 1.5290 | 2.1473 | H2 | 1.0979 | 1.7750 | 1.7751 | 2.8105 | 4.0690 | 3.4903 | 4.3484 | 3.7677 | 3.8181 | 2.8157 | 3.8276 | 3.1335 | 2.1905 | 2.5042 | H3 | 1.1007 | 1.7750 | 1.7773 | 3.6596 | 4.6146 | 2.7954 | 3.8141 | 3.1300 | 2.6227 | 2.8133 | 3.7983 | 2.5978 | 2.1775 | 3.0723 | H4 | 1.0987 | 1.7751 | 1.7773 | 4.2049 | 5.4125 | 2.7579 | 3.7649 | 2.5372 | 3.1340 | 3.4960 | 4.3200 | 3.7887 | 2.1752 | 2.4952 | S5 | 3.2331 | 2.8105 | 3.6596 | 4.2049 | 1.3546 | 4.1560 | 4.4298 | 4.9548 | 4.5282 | 1.8434 | 2.4205 | 2.4344 | 2.7862 | 2.8989 | H6 | 4.3846 | 4.0690 | 4.6146 | 5.4125 | 1.3546 | 4.8964 | 4.9716 | 5.8381 | 5.1242 | 2.4094 | 2.5783 | 2.7026 | 3.7622 | 3.9682 | C7 | 2.5225 | 3.4903 | 2.7954 | 2.7579 | 4.1560 | 4.8964 | 1.0991 | 1.0988 | 1.1006 | 2.4994 | 2.6831 | 2.7915 | 1.5308 | 2.1450 | H8 | 3.4884 | 4.3484 | 3.8141 | 3.7649 | 4.4298 | 4.9716 | 1.0991 | 1.7758 | 1.7789 | 2.7450 | 2.4656 | 3.1555 | 2.1889 | 2.4936 | H9 | 2.7584 | 3.7677 | 3.1300 | 2.5372 | 4.9548 | 5.8381 | 1.0988 | 1.7758 | 1.7750 | 3.4649 | 3.6989 | 3.7990 | 2.1775 | 2.4951 | H10 | 2.8001 | 3.8181 | 2.6227 | 3.1340 | 4.5282 | 5.1242 | 1.1006 | 1.7789 | 1.7750 | 2.7758 | 3.0480 | 2.6171 | 2.1821 | 3.0729 | C11 | 2.5429 | 2.8157 | 2.8133 | 3.4960 | 1.8434 | 2.4094 | 2.4994 | 2.7450 | 3.4649 | 2.7758 | 1.0971 | 1.0991 | 1.5306 | 2.1378 | H12 | 3.4869 | 3.8276 | 3.7983 | 4.3200 | 2.4205 | 2.5783 | 2.6831 | 2.4656 | 3.6989 | 3.0480 | 1.0971 | 1.7850 | 2.1647 | 2.4881 | H13 | 2.7776 | 3.1335 | 2.5978 | 3.7887 | 2.4344 | 2.7026 | 2.7915 | 3.1555 | 3.7990 | 2.6171 | 1.0991 | 1.7850 | 2.1696 | 3.0582 | C14 | 1.5290 | 2.1905 | 2.1775 | 2.1752 | 2.7862 | 3.7622 | 1.5308 | 2.1889 | 2.1775 | 2.1821 | 1.5306 | 2.1647 | 2.1696 | 1.1025 | H15 | 2.1473 | 2.5042 | 3.0723 | 2.4952 | 2.8989 | 3.9682 | 2.1450 | 2.4936 | 2.4951 | 3.0729 | 2.1378 | 2.4881 | 3.0582 | 1.1025 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 111.056 | C1 | C14 | C11 | 112.429 | |
C1 | C14 | H15 | 108.285 | H2 | C1 | H3 | 107.674 | |
H2 | C1 | H4 | 107.820 | H2 | C1 | C14 | 111.949 | |
H3 | C1 | H4 | 107.819 | H3 | C1 | C14 | 110.740 | |
H4 | C1 | C14 | 110.675 | S5 | C11 | H12 | 108.107 | |
S5 | C11 | H13 | 109.010 | S5 | C11 | C14 | 111.001 | |
H6 | S5 | C11 | 96.579 | C7 | C14 | C11 | 109.456 | |
C7 | C14 | H15 | 107.990 | H8 | C7 | H9 | 107.790 | |
H8 | C7 | H10 | 107.934 | H8 | C7 | C14 | 111.616 | |
H9 | C7 | H10 | 107.614 | H9 | C7 | C14 | 110.734 | |
H10 | C7 | C14 | 110.989 | C11 | C14 | H15 | 107.455 | |
H12 | C11 | H13 | 108.732 | H12 | C11 | C14 | 109.832 | |
H13 | C11 | C14 | 110.102 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.868 | |||
2 | H | -0.199 | |||
3 | H | -0.100 | |||
4 | H | -0.157 | |||
5 | S | 0.129 | |||
6 | H | 0.066 | |||
7 | C | 0.783 | |||
8 | H | -0.179 | |||
9 | H | -0.170 | |||
10 | H | -0.077 | |||
11 | C | 0.543 | |||
12 | H | -0.309 | |||
13 | H | -0.246 | |||
14 | C | -0.544 | |||
15 | H | -0.408 |
x | y | z | Total | |
---|---|---|---|---|
1.150 | -1.046 | 0.536 | 1.644 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.028 | -0.147 | 0.048 |
y | -0.147 | 10.495 | -0.033 |
z | 0.048 | -0.033 | 9.493 |
<r2> | 202.227 |
---|---|
(<r2>)1/2 | 14.221 |