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 | -167.122197 |
Energy at 298.15K | -167.133110 |
Nuclear repulsion energy | 168.841886 |
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 | 3333 | 2999 | 41.87 | |||
2 | A | 3297 | 2967 | 46.29 | |||
3 | A | 3280 | 2952 | 128.57 | |||
4 | A | 3273 | 2946 | 59.85 | |||
5 | A | 3267 | 2940 | 11.11 | |||
6 | A | 3262 | 2936 | 34.16 | |||
7 | A | 3222 | 2899 | 6.67 | |||
8 | A | 3195 | 2876 | 44.67 | |||
9 | A | 3188 | 2868 | 48.80 | |||
10 | A | 2711 | 2440 | 37.86 | |||
11 | A | 1658 | 1492 | 21.98 | |||
12 | A | 1651 | 1486 | 6.49 | |||
13 | A | 1644 | 1479 | 6.46 | |||
14 | A | 1640 | 1476 | 1.09 | |||
15 | A | 1629 | 1465 | 5.09 | |||
16 | A | 1578 | 1420 | 12.01 | |||
17 | A | 1559 | 1403 | 10.49 | |||
18 | A | 1517 | 1365 | 1.76 | |||
19 | A | 1500 | 1349 | 4.07 | |||
20 | A | 1432 | 1288 | 29.20 | |||
21 | A | 1367 | 1230 | 2.69 | |||
22 | A | 1315 | 1183 | 11.13 | |||
23 | A | 1254 | 1129 | 4.98 | |||
24 | A | 1201 | 1080 | 3.22 | |||
25 | A | 1063 | 956 | 0.47 | |||
26 | A | 1057 | 951 | 0.86 | |||
27 | A | 1034 | 930 | 2.52 | |||
28 | A | 968 | 871 | 1.69 | |||
29 | A | 959 | 863 | 6.41 | |||
30 | A | 843 | 758 | 6.76 | |||
31 | A | 743 | 668 | 7.39 | |||
32 | A | 460 | 414 | 0.30 | |||
33 | A | 422 | 380 | 1.83 | |||
34 | A | 357 | 322 | 0.67 | |||
35 | A | 263 | 236 | 0.32 | |||
36 | A | 230 | 207 | 0.97 | |||
37 | A | 220 | 198 | 2.21 | |||
38 | A | 157 | 141 | 22.39 | |||
39 | A | 80 | 72 | 18.21 |
A | B | C |
---|---|---|
0.24416 | 0.06899 | 0.05794 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.598 | 1.455 | 0.150 |
H2 | -0.258 | 2.074 | -0.088 |
H3 | 0.741 | 1.482 | 1.227 |
H4 | 1.472 | 1.900 | -0.313 |
S5 | -2.413 | 0.152 | -0.280 |
H6 | -3.296 | -0.686 | 0.311 |
C7 | 1.670 | -0.833 | -0.033 |
H8 | 1.574 | -1.844 | -0.415 |
H9 | 2.546 | -0.386 | -0.491 |
H10 | 1.848 | -0.893 | 1.037 |
C11 | -0.813 | -0.672 | 0.296 |
H12 | -0.862 | -1.710 | 0.001 |
H13 | -0.771 | -0.610 | 1.374 |
C14 | 0.414 | 0.007 | -0.338 |
H15 | 0.271 | 0.021 | -1.413 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0825 | 1.0864 | 1.0848 | 3.3095 | 4.4463 | 2.5337 | 3.4869 | 2.7564 | 2.8041 | 2.5570 | 3.4886 | 2.7637 | 1.5395 | 2.1469 | H2 | 1.0825 | 1.7542 | 1.7530 | 2.8942 | 4.1234 | 3.4885 | 4.3373 | 3.7518 | 3.8082 | 2.8279 | 3.8323 | 3.0992 | 2.1874 | 2.4996 | H3 | 1.0864 | 1.7542 | 1.7554 | 3.7402 | 4.6724 | 2.7948 | 3.8019 | 3.1145 | 2.6273 | 2.8144 | 3.7758 | 2.5856 | 2.1751 | 3.0539 | H4 | 1.0848 | 1.7530 | 1.7554 | 4.2609 | 5.4596 | 2.7549 | 3.7474 | 2.5327 | 3.1251 | 3.4943 | 4.3104 | 3.7657 | 2.1695 | 2.4872 | S5 | 3.3095 | 2.8942 | 3.7402 | 4.2609 | 1.3524 | 4.2080 | 4.4612 | 4.9932 | 4.5813 | 1.8905 | 2.4395 | 2.4521 | 2.8313 | 2.9164 | H6 | 4.4463 | 4.1234 | 4.6724 | 5.4596 | 1.3524 | 4.9797 | 5.0577 | 5.9040 | 5.1990 | 2.4830 | 2.6580 | 2.7401 | 3.8285 | 4.0235 | C7 | 2.5337 | 3.4885 | 2.7948 | 2.7549 | 4.2080 | 4.9797 | 1.0851 | 1.0846 | 1.0862 | 2.5097 | 2.6799 | 2.8263 | 1.5419 | 2.1432 | H8 | 3.4869 | 4.3373 | 3.8019 | 3.7474 | 4.4612 | 5.0577 | 1.0851 | 1.7539 | 1.7574 | 2.7522 | 2.4752 | 3.1972 | 2.1860 | 2.4848 | H9 | 2.7564 | 3.7518 | 3.1145 | 2.5327 | 4.9932 | 5.9040 | 1.0846 | 1.7539 | 1.7539 | 3.4616 | 3.6892 | 3.8118 | 2.1740 | 2.4892 | H10 | 2.8041 | 3.8082 | 2.6273 | 3.1251 | 4.5813 | 5.1990 | 1.0862 | 1.7574 | 1.7539 | 2.7709 | 3.0142 | 2.6561 | 2.1811 | 3.0541 | C11 | 2.5570 | 2.8279 | 2.8144 | 3.4943 | 1.8905 | 2.4830 | 2.5097 | 2.7522 | 3.4616 | 2.7709 | 1.0793 | 1.0802 | 1.5383 | 2.1392 | H12 | 3.4886 | 3.8323 | 3.7758 | 4.3104 | 2.4395 | 2.6580 | 2.6799 | 2.4752 | 3.6892 | 3.0142 | 1.0793 | 1.7605 | 2.1652 | 2.5060 | H13 | 2.7637 | 3.0992 | 2.5856 | 3.7657 | 2.4521 | 2.7401 | 2.8263 | 3.1972 | 3.8118 | 2.6561 | 1.0802 | 1.7605 | 2.1709 | 3.0415 | C14 | 1.5395 | 2.1874 | 2.1751 | 2.1695 | 2.8313 | 3.8285 | 1.5419 | 2.1860 | 2.1740 | 2.1811 | 1.5383 | 2.1652 | 2.1709 | 1.0853 | H15 | 2.1469 | 2.4996 | 3.0539 | 2.4872 | 2.9164 | 4.0235 | 2.1432 | 2.4848 | 2.4892 | 3.0541 | 2.1392 | 2.5060 | 3.0415 | 1.0853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.625 | C1 | C14 | C11 | 112.359 | |
C1 | C14 | H15 | 108.516 | H2 | C1 | H3 | 107.959 | |
H2 | C1 | H4 | 107.962 | H2 | C1 | C14 | 111.895 | |
H3 | C1 | H4 | 107.896 | H3 | C1 | C14 | 110.669 | |
H4 | C1 | C14 | 110.321 | S5 | C11 | H12 | 107.284 | |
S5 | C11 | H13 | 108.147 | S5 | C11 | C14 | 110.910 | |
H6 | S5 | C11 | 98.570 | C7 | C14 | C11 | 109.133 | |
C7 | C14 | H15 | 108.076 | H8 | C7 | H9 | 107.868 | |
H8 | C7 | H10 | 108.065 | H8 | C7 | C14 | 111.454 | |
H9 | C7 | H10 | 107.795 | H9 | C7 | C14 | 110.525 | |
H10 | C7 | C14 | 110.992 | C11 | C14 | H15 | 108.004 | |
H12 | C11 | H13 | 109.217 | H12 | C11 | C14 | 110.394 | |
H13 | C11 | C14 | 110.789 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.546 | |||
2 | H | 0.201 | |||
3 | H | 0.159 | |||
4 | H | 0.173 | |||
5 | S | -0.041 | |||
6 | H | 0.059 | |||
7 | C | -0.558 | |||
8 | H | 0.174 | |||
9 | H | 0.182 | |||
10 | H | 0.164 | |||
11 | C | -0.587 | |||
12 | H | 0.221 | |||
13 | H | 0.210 | |||
14 | C | 0.011 | |||
15 | H | 0.179 |
x | y | z | Total | |
---|---|---|---|---|
1.293 | -1.470 | 0.958 | 2.180 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.496 | -0.304 | 0.195 |
y | -0.304 | 7.614 | -0.746 |
z | 0.195 | -0.746 | 6.456 |
<r2> | 159.102 |
---|---|
(<r2>)1/2 | 12.614 |