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 | -593.936673 |
Energy at 298.15K | -593.949893 |
Nuclear repulsion energy | 306.267971 |
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 | 3263 | 2965 | 16.02 | |||
2 | A | 3231 | 2936 | 42.01 | |||
3 | A | 3220 | 2925 | 98.09 | |||
4 | A | 3210 | 2917 | 72.44 | |||
5 | A | 3208 | 2915 | 16.60 | |||
6 | A | 3192 | 2900 | 19.38 | |||
7 | A | 3172 | 2882 | 14.85 | |||
8 | A | 3155 | 2867 | 19.31 | |||
9 | A | 3154 | 2866 | 57.68 | |||
10 | A | 3145 | 2857 | 11.10 | |||
11 | A | 3136 | 2849 | 7.45 | |||
12 | A | 2860 | 2598 | 4.19 | |||
13 | A | 1627 | 1478 | 7.82 | |||
14 | A | 1622 | 1473 | 6.93 | |||
15 | A | 1619 | 1471 | 4.30 | |||
16 | A | 1617 | 1469 | 1.30 | |||
17 | A | 1610 | 1463 | 4.36 | |||
18 | A | 1603 | 1456 | 4.50 | |||
19 | A | 1543 | 1402 | 4.28 | |||
20 | A | 1541 | 1400 | 5.12 | |||
21 | A | 1514 | 1375 | 2.74 | |||
22 | A | 1501 | 1364 | 1.38 | |||
23 | A | 1445 | 1313 | 1.53 | |||
24 | A | 1421 | 1291 | 15.55 | |||
25 | A | 1385 | 1258 | 5.92 | |||
26 | A | 1333 | 1211 | 6.94 | |||
27 | A | 1272 | 1156 | 1.51 | |||
28 | A | 1235 | 1122 | 3.09 | |||
29 | A | 1174 | 1067 | 1.12 | |||
30 | A | 1111 | 1009 | 1.39 | |||
31 | A | 1099 | 999 | 1.28 | |||
32 | A | 1058 | 961 | 3.04 | |||
33 | A | 1008 | 916 | 0.91 | |||
34 | A | 970 | 881 | 2.33 | |||
35 | A | 933 | 848 | 0.84 | |||
36 | A | 857 | 779 | 0.52 | |||
37 | A | 836 | 760 | 7.19 | |||
38 | A | 766 | 696 | 1.57 | |||
39 | A | 487 | 442 | 0.12 | |||
40 | A | 424 | 385 | 0.25 | |||
41 | A | 407 | 370 | 0.89 | |||
42 | A | 276 | 251 | 0.10 | |||
43 | A | 258 | 234 | 0.45 | |||
44 | A | 227 | 206 | 0.07 | |||
45 | A | 215 | 196 | 1.41 | |||
46 | A | 173 | 157 | 13.96 | |||
47 | A | 99 | 90 | 0.69 | |||
48 | A | 55 | 50 | 6.44 |
A | B | C |
---|---|---|
0.14795 | 0.05025 | 0.04019 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.046 | 1.913 | -0.008 |
H2 | -0.963 | 2.123 | -0.340 |
H3 | 0.106 | 2.170 | 1.045 |
H4 | 0.715 | 2.572 | -0.549 |
S5 | -2.209 | -0.409 | -0.173 |
H6 | -2.711 | -1.459 | 0.463 |
C7 | -0.513 | -0.509 | 0.494 |
H8 | -0.535 | -0.276 | 1.550 |
H9 | -0.181 | -1.527 | 0.375 |
C10 | 0.435 | 0.451 | -0.234 |
H11 | 0.368 | 0.241 | -1.299 |
C12 | 2.495 | -1.120 | -0.215 |
H13 | 3.545 | -1.159 | 0.049 |
H14 | 2.012 | -1.961 | 0.268 |
H15 | 2.419 | -1.266 | -1.287 |
C16 | 1.890 | 0.219 | 0.201 |
H17 | 2.494 | 1.014 | -0.225 |
H18 | 1.963 | 0.333 | 1.280 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0821 | 1.0858 | 1.0837 | 3.2410 | 4.3809 | 2.5356 | 2.7488 | 3.4692 | 1.5301 | 2.1367 | 3.9040 | 4.6568 | 4.3531 | 4.1684 | 2.5129 | 2.6172 | 2.7985 | H2 | 1.0821 | 1.7507 | 1.7490 | 2.8267 | 4.0654 | 2.7966 | 3.0836 | 3.8007 | 2.1815 | 2.4956 | 4.7416 | 5.5891 | 5.0883 | 4.8799 | 3.4718 | 3.6318 | 3.7930 | H3 | 1.0858 | 1.7507 | 1.7532 | 3.6738 | 4.6311 | 2.8044 | 2.5785 | 3.7687 | 2.1681 | 3.0469 | 4.2564 | 4.8887 | 4.6150 | 4.7534 | 2.7748 | 2.9414 | 2.6223 | H4 | 1.0837 | 1.7490 | 1.7532 | 4.1925 | 5.3859 | 3.4764 | 3.7521 | 4.2966 | 2.1626 | 2.4728 | 4.1123 | 4.7208 | 4.7850 | 4.2635 | 2.7348 | 2.3870 | 3.1491 | S5 | 3.2410 | 2.8267 | 3.6738 | 4.1925 | 1.3259 | 1.8252 | 2.4061 | 2.3807 | 2.7813 | 2.8866 | 4.7577 | 5.8075 | 4.5192 | 4.8373 | 4.1642 | 4.9142 | 4.4799 | H6 | 4.3809 | 4.0654 | 4.6311 | 5.3859 | 1.3259 | 2.3949 | 2.7052 | 2.5332 | 3.7458 | 3.9336 | 5.2607 | 6.2774 | 4.7538 | 5.4241 | 4.9049 | 5.8037 | 5.0722 | C7 | 2.5356 | 2.7966 | 2.8044 | 3.4764 | 1.8252 | 2.3949 | 1.0823 | 1.0780 | 1.5326 | 2.1332 | 3.1498 | 4.1340 | 2.9213 | 3.5131 | 2.5280 | 3.4465 | 2.7310 | H8 | 2.7488 | 3.0836 | 2.5785 | 3.7521 | 2.4061 | 2.7052 | 1.0823 | 1.7530 | 2.1569 | 3.0329 | 3.6065 | 4.4364 | 3.3119 | 4.2140 | 2.8189 | 3.7404 | 2.5851 | H9 | 3.4692 | 3.8007 | 3.7687 | 4.2966 | 2.3807 | 2.5332 | 1.0780 | 1.7530 | 2.1595 | 2.4961 | 2.7696 | 3.7582 | 2.2375 | 3.0969 | 2.7147 | 3.7380 | 2.9792 | C10 | 1.5301 | 2.1815 | 2.1681 | 2.1626 | 2.7813 | 3.7458 | 1.5326 | 2.1569 | 2.1595 | 1.0872 | 2.5904 | 3.5134 | 2.9248 | 2.8271 | 1.5364 | 2.1347 | 2.1545 | H11 | 2.1367 | 2.4956 | 3.0469 | 2.4728 | 2.8866 | 3.9336 | 2.1332 | 3.0329 | 2.4961 | 1.0872 | 2.7479 | 3.7244 | 3.1634 | 2.5453 | 2.1373 | 2.5040 | 3.0339 | C12 | 3.9040 | 4.7416 | 4.2564 | 4.1123 | 4.7577 | 5.2607 | 3.1498 | 3.6065 | 2.7696 | 2.5904 | 2.7479 | 1.0839 | 1.0831 | 1.0850 | 1.5273 | 2.1342 | 2.1518 | H13 | 4.6568 | 5.5891 | 4.8887 | 4.7208 | 5.8075 | 6.2774 | 4.1340 | 4.4364 | 3.7582 | 3.5134 | 3.7244 | 1.0839 | 1.7443 | 1.7507 | 2.1590 | 2.4291 | 2.4992 | H14 | 4.3531 | 5.0883 | 4.6150 | 4.7850 | 4.5192 | 4.7538 | 2.9213 | 3.3119 | 2.2375 | 2.9248 | 3.1634 | 1.0831 | 1.7443 | 1.7518 | 2.1845 | 3.0537 | 2.5077 | H15 | 4.1684 | 4.8799 | 4.7534 | 4.2635 | 4.8373 | 5.4241 | 3.5131 | 4.2140 | 3.0969 | 2.8271 | 2.5453 | 1.0850 | 1.7507 | 1.7518 | 2.1682 | 2.5161 | 3.0591 | C16 | 2.5129 | 3.4718 | 2.7748 | 2.7348 | 4.1642 | 4.9049 | 2.5280 | 2.8189 | 2.7147 | 1.5364 | 2.1373 | 1.5273 | 2.1590 | 2.1845 | 2.1682 | 1.0854 | 1.0875 | H17 | 2.6172 | 3.6318 | 2.9414 | 2.3870 | 4.9142 | 5.8037 | 3.4465 | 3.7404 | 3.7380 | 2.1347 | 2.5040 | 2.1342 | 2.4291 | 3.0537 | 2.5161 | 1.0854 | 1.7358 | H18 | 2.7985 | 3.7930 | 2.6223 | 3.1491 | 4.4799 | 5.0722 | 2.7310 | 2.5851 | 2.9792 | 2.1545 | 3.0339 | 2.1518 | 2.4992 | 2.5077 | 3.0591 | 1.0875 | 1.7358 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | C7 | 111.771 | C1 | C10 | H11 | 108.259 | |
C1 | C10 | C16 | 110.065 | H2 | C1 | H3 | 107.711 | |
H2 | C1 | H4 | 107.712 | H2 | C1 | C10 | 112.122 | |
H3 | C1 | H4 | 107.821 | H3 | C1 | C10 | 110.812 | |
H4 | C1 | C10 | 110.494 | S5 | C7 | H8 | 109.007 | |
S5 | C7 | H9 | 107.360 | S5 | C7 | C10 | 111.552 | |
H6 | S5 | C7 | 97.673 | C7 | C10 | H11 | 107.812 | |
C7 | C10 | C16 | 110.919 | H8 | C7 | H9 | 108.474 | |
H8 | C7 | C10 | 109.947 | H9 | C7 | C10 | 110.412 | |
C10 | C16 | C12 | 115.454 | C10 | C16 | H17 | 107.773 | |
C10 | C16 | H18 | 109.189 | H11 | C10 | C16 | 107.872 | |
C12 | C16 | H17 | 108.350 | C12 | C16 | H18 | 109.611 | |
H13 | C12 | H14 | 107.212 | H13 | C12 | H15 | 107.649 | |
H13 | C12 | C16 | 110.394 | H14 | C12 | H15 | 107.807 | |
H14 | C12 | C16 | 112.503 | H15 | C12 | C16 | 111.067 | |
H17 | C16 | H18 | 106.035 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.366 | |||
2 | H | 0.139 | |||
3 | H | 0.133 | |||
4 | H | 0.124 | |||
5 | S | -0.391 | |||
6 | H | 0.129 | |||
7 | C | -0.294 | |||
8 | H | 0.158 | |||
9 | H | 0.132 | |||
10 | C | -0.107 | |||
11 | H | 0.117 | |||
12 | C | -0.426 | |||
13 | H | 0.114 | |||
14 | H | 0.127 | |||
15 | H | 0.131 | |||
16 | C | 0.044 | |||
17 | H | 0.109 | |||
18 | H | 0.128 |
x | y | z | Total | |
---|---|---|---|---|
1.518 | -0.541 | 0.848 | 1.820 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.695 | 0.132 | 0.149 |
y | 0.132 | 11.452 | 0.065 |
z | 0.149 | 0.065 | 10.144 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |