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 | -596.076547 |
Energy at 298.15K | -596.089383 |
HF Energy | -596.076547 |
Nuclear repulsion energy | 315.572609 |
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 | 3103 | 3005 | 30.09 | |||
2 | A | 3099 | 3001 | 34.28 | |||
3 | A | 3099 | 3000 | 30.15 | |||
4 | A | 3087 | 2989 | 33.03 | |||
5 | A | 3084 | 2987 | 60.94 | |||
6 | A | 3078 | 2981 | 1.32 | |||
7 | A | 3033 | 2936 | 28.68 | |||
8 | A | 3025 | 2929 | 21.26 | |||
9 | A | 3021 | 2925 | 26.04 | |||
10 | A | 3017 | 2922 | 17.52 | |||
11 | A | 3002 | 2907 | 3.34 | |||
12 | A | 2682 | 2597 | 8.03 | |||
13 | A | 1526 | 1478 | 3.00 | |||
14 | A | 1514 | 1466 | 3.20 | |||
15 | A | 1509 | 1461 | 17.81 | |||
16 | A | 1501 | 1453 | 1.25 | |||
17 | A | 1498 | 1451 | 3.88 | |||
18 | A | 1495 | 1447 | 1.05 | |||
19 | A | 1427 | 1382 | 4.04 | |||
20 | A | 1414 | 1370 | 7.81 | |||
21 | A | 1404 | 1360 | 2.40 | |||
22 | A | 1375 | 1332 | 0.58 | |||
23 | A | 1344 | 1301 | 0.71 | |||
24 | A | 1319 | 1277 | 3.18 | |||
25 | A | 1244 | 1205 | 23.23 | |||
26 | A | 1195 | 1157 | 2.31 | |||
27 | A | 1176 | 1139 | 9.02 | |||
28 | A | 1145 | 1109 | 0.48 | |||
29 | A | 1079 | 1045 | 1.59 | |||
30 | A | 1030 | 998 | 9.02 | |||
31 | A | 979 | 948 | 1.98 | |||
32 | A | 963 | 933 | 0.50 | |||
33 | A | 924 | 894 | 0.60 | |||
34 | A | 916 | 887 | 1.77 | |||
35 | A | 887 | 859 | 2.32 | |||
36 | A | 780 | 755 | 3.01 | |||
37 | A | 678 | 656 | 2.81 | |||
38 | A | 461 | 447 | 0.40 | |||
39 | A | 389 | 377 | 0.76 | |||
40 | A | 358 | 346 | 0.20 | |||
41 | A | 343 | 333 | 0.15 | |||
42 | A | 320 | 309 | 1.19 | |||
43 | A | 245 | 237 | 7.32 | |||
44 | A | 238 | 230 | 1.96 | |||
45 | A | 218 | 211 | 0.39 | |||
46 | A | 208 | 202 | 5.77 | |||
47 | A | 186 | 180 | 1.28 | |||
48 | A | 63 | 61 | 0.77 |
A | B | C |
---|---|---|
0.12272 | 0.07085 | 0.04799 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.152 | -1.656 | 0.122 |
H2 | -2.034 | -2.074 | -0.368 |
H3 | -0.296 | -2.286 | -0.125 |
H4 | -1.309 | -1.714 | 1.204 |
C5 | 0.537 | 1.879 | -0.035 |
H6 | -0.277 | 2.515 | 0.322 |
H7 | 1.464 | 2.250 | 0.405 |
H8 | 0.613 | 1.983 | -1.120 |
S9 | 1.758 | -0.614 | -0.108 |
H10 | 2.677 | 0.164 | 0.490 |
C11 | 0.298 | 0.421 | 0.354 |
H12 | 0.179 | 0.343 | 1.438 |
C13 | -0.942 | -0.202 | -0.315 |
H14 | -0.772 | -0.186 | -1.397 |
C15 | -2.203 | 0.619 | -0.012 |
H16 | -2.364 | 0.707 | 1.067 |
H17 | -2.156 | 1.625 | -0.432 |
H18 | -3.078 | 0.123 | -0.439 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | S9 | H10 | C11 | H12 | C13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0925 | 1.0910 | 1.0940 | 3.9215 | 4.2674 | 4.7103 | 4.2309 | 3.0999 | 4.2561 | 2.5439 | 2.7384 | 1.5335 | 2.1485 | 2.5103 | 2.8187 | 3.4758 | 2.6813 | H2 | 1.0925 | 1.7677 | 1.7679 | 4.7279 | 4.9631 | 5.6160 | 4.9023 | 4.0723 | 5.2866 | 3.4911 | 3.7419 | 2.1687 | 2.4939 | 2.7221 | 3.1465 | 3.7019 | 2.4334 | H3 | 1.0910 | 1.7677 | 1.7657 | 4.2491 | 4.8226 | 4.8949 | 4.4766 | 2.6493 | 3.9020 | 2.8128 | 3.0952 | 2.1906 | 2.5012 | 3.4773 | 3.8280 | 4.3415 | 3.6931 | H4 | 1.0940 | 1.7679 | 1.7657 | 4.2255 | 4.4420 | 4.9037 | 4.7705 | 3.5128 | 4.4643 | 2.8038 | 2.5492 | 2.1743 | 3.0640 | 2.7789 | 2.6443 | 3.8132 | 3.0332 | C5 | 3.9215 | 4.7279 | 4.2491 | 4.2255 | 1.0928 | 1.0916 | 1.0921 | 2.7770 | 2.7928 | 1.5284 | 2.1590 | 2.5682 | 2.7989 | 3.0162 | 3.3174 | 2.7331 | 4.0390 | H6 | 4.2674 | 4.9631 | 4.8226 | 4.4420 | 1.0928 | 1.7632 | 1.7762 | 3.7572 | 3.7794 | 2.1722 | 2.4849 | 2.8690 | 3.2405 | 2.7240 | 2.8607 | 2.2116 | 3.7617 | H7 | 4.7103 | 5.6160 | 4.8949 | 4.9037 | 1.0916 | 1.7632 | 1.7664 | 2.9241 | 2.4144 | 2.1702 | 2.5220 | 3.5100 | 3.7661 | 4.0358 | 4.1809 | 3.7675 | 5.0862 | H8 | 4.2309 | 4.9023 | 4.4766 | 4.7705 | 1.0921 | 1.7762 | 1.7664 | 3.0123 | 3.1872 | 2.1705 | 3.0696 | 2.7994 | 2.5881 | 3.3193 | 3.9079 | 2.8750 | 4.1887 | S9 | 3.0999 | 4.0723 | 2.6493 | 3.5128 | 2.7770 | 3.7572 | 2.9241 | 3.0123 | 1.3445 | 1.8483 | 2.4086 | 2.7391 | 2.8713 | 4.1500 | 4.4852 | 4.5201 | 4.9028 | H10 | 4.2561 | 5.2866 | 3.9020 | 4.4643 | 2.7928 | 3.7794 | 2.4144 | 3.1872 | 1.3445 | 2.3972 | 2.6788 | 3.7257 | 3.9471 | 4.9277 | 5.1036 | 5.1322 | 5.8298 | C11 | 2.5439 | 3.4911 | 2.8128 | 2.8038 | 1.5284 | 2.1722 | 2.1702 | 2.1705 | 1.8483 | 2.3972 | 1.0934 | 1.5403 | 2.1404 | 2.5359 | 2.7706 | 2.8438 | 3.4805 | H12 | 2.7384 | 3.7419 | 3.0952 | 2.5492 | 2.1590 | 2.4849 | 2.5220 | 3.0696 | 2.4086 | 2.6788 | 1.0934 | 2.1508 | 3.0372 | 2.8028 | 2.5957 | 3.2543 | 3.7653 | C13 | 1.5335 | 2.1687 | 2.1906 | 2.1743 | 2.5682 | 2.8690 | 3.5100 | 2.7994 | 2.7391 | 3.7257 | 1.5403 | 2.1508 | 1.0960 | 1.5351 | 2.1808 | 2.1961 | 2.1639 | H14 | 2.1485 | 2.4939 | 2.5012 | 3.0640 | 2.7989 | 3.2405 | 3.7661 | 2.5881 | 2.8713 | 3.9471 | 2.1404 | 3.0372 | 1.0960 | 2.1486 | 3.0666 | 2.4754 | 2.5164 | C15 | 2.5103 | 2.7221 | 3.4773 | 2.7789 | 3.0162 | 2.7240 | 4.0358 | 3.3193 | 4.1500 | 4.9277 | 2.5359 | 2.8028 | 1.5351 | 2.1486 | 1.0942 | 1.0909 | 1.0922 | H16 | 2.8187 | 3.1465 | 3.8280 | 2.6443 | 3.3174 | 2.8607 | 4.1809 | 3.9079 | 4.4852 | 5.1036 | 2.7706 | 2.5957 | 2.1808 | 3.0666 | 1.0942 | 1.7696 | 1.7652 | H17 | 3.4758 | 3.7019 | 4.3415 | 3.8132 | 2.7331 | 2.2116 | 3.7675 | 2.8750 | 4.5201 | 5.1322 | 2.8438 | 3.2543 | 2.1961 | 2.4754 | 1.0909 | 1.7696 | 1.7628 | H18 | 2.6813 | 2.4334 | 3.6931 | 3.0332 | 4.0390 | 3.7617 | 5.0862 | 4.1887 | 4.9028 | 5.8298 | 3.4805 | 3.7653 | 2.1639 | 2.5164 | 1.0922 | 1.7652 | 1.7628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C13 | C11 | 111.704 | C1 | C13 | H14 | 108.441 | |
C1 | C13 | C15 | 109.785 | H2 | C1 | H3 | 108.112 | |
H2 | C1 | H4 | 107.904 | H2 | C1 | C13 | 110.217 | |
H3 | C1 | H4 | 107.825 | H3 | C1 | C13 | 112.066 | |
H4 | C1 | C13 | 110.577 | C5 | C11 | S9 | 110.290 | |
C5 | C11 | H12 | 109.762 | C5 | C11 | C13 | 113.624 | |
H6 | C5 | H7 | 107.645 | H6 | C5 | H8 | 108.769 | |
H6 | C5 | C11 | 110.839 | H7 | C5 | H8 | 107.982 | |
H7 | C5 | C11 | 110.746 | H8 | C5 | C11 | 110.750 | |
S9 | C11 | H12 | 107.114 | S9 | C11 | C13 | 107.513 | |
H10 | S9 | C11 | 96.032 | C11 | C13 | H14 | 107.360 | |
C11 | C13 | C15 | 111.086 | H12 | C11 | C13 | 108.302 | |
C13 | C15 | H16 | 110.967 | C13 | C15 | H17 | 112.404 | |
C13 | C15 | H18 | 109.754 | H14 | C13 | C15 | 108.343 | |
H16 | C15 | H17 | 108.166 | H16 | C15 | H18 | 107.676 | |
H17 | C15 | H18 | 107.706 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.209 | |||
2 | H | 0.064 | |||
3 | H | 0.086 | |||
4 | H | 0.063 | |||
5 | C | -0.216 | |||
6 | H | 0.071 | |||
7 | H | 0.072 | |||
8 | H | 0.084 | |||
9 | S | -0.184 | |||
10 | H | 0.069 | |||
11 | C | -0.022 | |||
12 | H | 0.081 | |||
13 | C | -0.009 | |||
14 | H | 0.069 | |||
15 | C | -0.225 | |||
16 | H | 0.064 | |||
17 | H | 0.073 | |||
18 | H | 0.070 |
x | y | z | Total | |
---|---|---|---|---|
-0.966 | 1.293 | 0.502 | 1.690 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 13.796 | -0.279 | 0.022 |
y | -0.279 | 12.393 | 0.184 |
z | 0.022 | 0.184 | 9.705 |
<r2> | 249.707 |
---|---|
(<r2>)1/2 | 15.802 |