Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -588.018725 |
Energy at 298.15K | -588.030306 |
Nuclear repulsion energy | 308.637180 |
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 | 3482 | 3107 | 1.85 | |||
2 | A | 3478 | 3104 | 1.68 | |||
3 | A | 3454 | 3083 | 3.08 | |||
4 | A | 3422 | 3054 | 5.71 | |||
5 | A | 3420 | 3052 | 2.66 | |||
6 | A | 3370 | 3007 | 3.76 | |||
7 | A | 3342 | 2982 | 2.48 | |||
8 | A | 3316 | 2959 | 5.25 | |||
9 | A | 3311 | 2954 | 2.59 | |||
10 | A | 3310 | 2954 | 9.62 | |||
11 | A | 1694 | 1512 | 2.80 | |||
12 | A | 1690 | 1508 | 0.61 | |||
13 | A | 1686 | 1504 | 1.68 | |||
14 | A | 1678 | 1497 | 1.87 | |||
15 | A | 1666 | 1487 | 0.54 | |||
16 | A | 1576 | 1406 | 1.25 | |||
17 | A | 1499 | 1338 | 10.27 | |||
18 | A | 1473 | 1315 | 0.87 | |||
19 | A | 1454 | 1298 | 2.32 | |||
20 | A | 1416 | 1263 | 1.36 | |||
21 | A | 1384 | 1235 | 9.73 | |||
22 | A | 1338 | 1194 | 1.20 | |||
23 | A | 1298 | 1158 | 3.05 | |||
24 | A | 1244 | 1110 | 0.45 | |||
25 | A | 1181 | 1054 | 1.57 | |||
26 | A | 1161 | 1036 | 1.06 | |||
27 | A | 1133 | 1011 | 0.43 | |||
28 | A | 1082 | 966 | 1.53 | |||
29 | A | 1039 | 927 | 0.43 | |||
30 | A | 1017 | 908 | 0.45 | |||
31 | A | 972 | 868 | 0.94 | |||
32 | A | 914 | 816 | 0.68 | |||
33 | A | 874 | 780 | 1.34 | |||
34 | A | 814 | 726 | 0.38 | |||
35 | A | 805 | 718 | 0.23 | |||
36 | A | 671 | 599 | 1.56 | |||
37 | A | 537 | 479 | 0.95 | |||
38 | A | 380 | 340 | 0.26 | |||
39 | A | 362 | 323 | 0.04 | |||
40 | A | 221 | 197 | 0.03 | |||
41 | A | 173 | 154 | 0.05 | |||
42 | A | 85 | 76 | 0.65 |
A | B | C |
---|---|---|
0.13902 | 0.08373 | 0.06811 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -1.483 | -0.470 | -0.263 |
C2 | 1.933 | -0.343 | -0.818 |
H3 | 1.259 | -0.269 | -1.685 |
H4 | 2.722 | 0.418 | -0.922 |
H5 | 2.406 | -1.336 | -0.832 |
C6 | -0.039 | -1.151 | 0.652 |
H7 | 0.234 | -2.140 | 0.246 |
H8 | -0.283 | -1.288 | 1.722 |
C9 | 1.146 | -0.135 | 0.512 |
H10 | 1.846 | -0.261 | 1.360 |
C11 | -0.803 | 1.241 | -0.310 |
H12 | -1.553 | 1.966 | 0.052 |
H13 | -0.550 | 1.524 | -1.348 |
C14 | 0.478 | 1.280 | 0.585 |
H15 | 0.192 | 1.489 | 1.630 |
H16 | 1.171 | 2.072 | 0.255 |
S1 | C2 | H3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.4633 | 3.0958 | 4.3478 | 4.0249 | 1.8397 | 2.4485 | 2.4588 | 2.7611 | 3.7087 | 1.8425 | 2.4575 | 2.4545 | 2.7611 | 3.1976 | 3.7114 | C2 | 3.4633 | 1.1004 | 1.1008 | 1.1007 | 2.5893 | 2.6929 | 3.5009 | 1.5595 | 2.1807 | 3.2019 | 4.2708 | 3.1515 | 2.5918 | 3.5178 | 2.7503 | H3 | 3.0958 | 1.1004 | 1.7866 | 1.7838 | 2.8153 | 2.8780 | 3.8761 | 2.2040 | 3.1003 | 2.9024 | 3.9900 | 2.5694 | 2.8564 | 3.9004 | 3.0417 | H4 | 4.3478 | 1.1008 | 1.7866 | 1.7852 | 3.5446 | 3.7552 | 4.3512 | 2.2017 | 2.5368 | 3.6707 | 4.6494 | 3.4797 | 2.8369 | 3.7490 | 2.5548 | H5 | 4.0249 | 1.1007 | 1.7838 | 1.7852 | 2.8665 | 2.5550 | 3.7092 | 2.1996 | 2.5047 | 4.1491 | 5.2310 | 4.1458 | 3.5455 | 4.3523 | 3.7851 | C6 | 1.8397 | 2.5893 | 2.8153 | 3.5446 | 2.8665 | 1.1035 | 1.1058 | 1.5672 | 2.2012 | 2.6894 | 3.5171 | 3.3788 | 2.4862 | 2.8246 | 3.4658 | H7 | 2.4485 | 2.6929 | 2.8780 | 3.7552 | 2.5550 | 1.1035 | 1.7808 | 2.2188 | 2.7146 | 3.5805 | 4.4826 | 4.0721 | 3.4454 | 3.8840 | 4.3155 | H8 | 2.4588 | 3.5009 | 3.8761 | 4.3512 | 3.7092 | 1.1058 | 1.7808 | 2.1988 | 2.3913 | 3.2857 | 3.8720 | 4.1714 | 2.9097 | 2.8187 | 3.9442 | C9 | 2.7611 | 1.5595 | 2.2040 | 2.2017 | 2.1996 | 1.5672 | 2.2188 | 2.1988 | 1.1061 | 2.5236 | 3.4515 | 3.0149 | 1.5666 | 2.1898 | 2.2225 | H10 | 3.7087 | 2.1807 | 3.1003 | 2.5368 | 2.5047 | 2.2012 | 2.7146 | 2.3913 | 1.1061 | 3.4726 | 4.2689 | 4.0319 | 2.2015 | 2.4225 | 2.6682 | C11 | 1.8425 | 3.2019 | 2.9024 | 3.6707 | 4.1491 | 2.6894 | 3.5805 | 3.2857 | 2.5236 | 3.4726 | 1.1040 | 1.1049 | 1.5623 | 2.1939 | 2.2145 | H12 | 2.4575 | 4.2708 | 3.9900 | 4.6494 | 5.2310 | 3.5171 | 4.4826 | 3.8720 | 3.4515 | 4.2689 | 1.1040 | 1.7775 | 2.2088 | 2.4010 | 2.7335 | H13 | 2.4545 | 3.1515 | 2.5694 | 3.4797 | 4.1458 | 3.3788 | 4.0721 | 4.1714 | 3.0149 | 4.0319 | 1.1049 | 1.7775 | 2.2022 | 3.0688 | 2.4150 | C14 | 2.7611 | 2.5918 | 2.8564 | 2.8369 | 3.5455 | 2.4862 | 3.4454 | 2.9097 | 1.5666 | 2.2015 | 1.5623 | 2.2088 | 2.2022 | 1.1034 | 1.1031 | H15 | 3.1976 | 3.5178 | 3.9004 | 3.7490 | 4.3523 | 2.8246 | 3.8840 | 2.8187 | 2.1898 | 2.4225 | 2.1939 | 2.4010 | 3.0688 | 1.1034 | 1.7851 | H16 | 3.7114 | 2.7503 | 3.0417 | 2.5548 | 3.7851 | 3.4658 | 4.3155 | 3.9442 | 2.2225 | 2.6682 | 2.2145 | 2.7335 | 2.4150 | 1.1031 | 1.7851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | H7 | 110.065 | S1 | C6 | H8 | 110.701 | |
S1 | C6 | C9 | 108.009 | S1 | C11 | H12 | 110.516 | |
S1 | C11 | H13 | 110.242 | S1 | C11 | C14 | 108.097 | |
C2 | C9 | C6 | 111.815 | C2 | C9 | H10 | 108.593 | |
C2 | C9 | C14 | 112.010 | H3 | C2 | H4 | 108.511 | |
H3 | C2 | H5 | 108.276 | H3 | C2 | C9 | 110.730 | |
H4 | C2 | H5 | 108.365 | H4 | C2 | C9 | 110.518 | |
H5 | C2 | C9 | 110.364 | C6 | S1 | C11 | 93.836 | |
C6 | C9 | H10 | 109.652 | C6 | C9 | C14 | 105.002 | |
H7 | C6 | H8 | 107.427 | H7 | C6 | C9 | 111.173 | |
H8 | C6 | C9 | 109.481 | C9 | C14 | C11 | 107.522 | |
C9 | C14 | H15 | 108.968 | C9 | C14 | H16 | 111.536 | |
H10 | C9 | C14 | 109.718 | C11 | C14 | H15 | 109.573 | |
C11 | C14 | H16 | 111.206 | H12 | C11 | H13 | 107.161 | |
H12 | C11 | C14 | 110.704 | H13 | C11 | C14 | 110.132 | |
H15 | C14 | H16 | 108.007 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.127 | |||
2 | C | -0.221 | |||
3 | H | 0.074 | |||
4 | H | 0.072 | |||
5 | H | 0.072 | |||
6 | C | -0.218 | |||
7 | H | 0.073 | |||
8 | H | 0.068 | |||
9 | C | -0.048 | |||
10 | H | 0.069 | |||
11 | C | -0.218 | |||
12 | H | 0.072 | |||
13 | H | 0.069 | |||
14 | C | -0.136 | |||
15 | H | 0.071 | |||
16 | H | 0.072 |
x | y | z | Total | |
---|---|---|---|---|
0.922 | 0.407 | 0.356 | 1.069 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.176 | -0.147 | 0.344 |
y | -0.147 | 5.617 | -0.359 |
z | 0.344 | -0.359 | 4.291 |
<r2> | 197.537 |
---|---|
(<r2>)1/2 | 14.055 |