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 | -554.804996 |
Energy at 298.15K | -554.815896 |
HF Energy | -554.804996 |
Nuclear repulsion energy | 241.191854 |
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 | 3314 | 2978 | 15.44 | |||
2 | A | 3305 | 2969 | 18.52 | |||
3 | A | 3288 | 2954 | 49.34 | |||
4 | A | 3284 | 2951 | 29.86 | |||
5 | A | 3270 | 2939 | 65.51 | |||
6 | A | 3262 | 2931 | 8.54 | |||
7 | A | 3225 | 2897 | 35.14 | |||
8 | A | 3224 | 2897 | 10.04 | |||
9 | A | 3208 | 2883 | 39.44 | |||
10 | A | 3201 | 2876 | 25.69 | |||
11 | A | 1654 | 1486 | 6.46 | |||
12 | A | 1646 | 1479 | 3.17 | |||
13 | A | 1637 | 1471 | 8.35 | |||
14 | A | 1634 | 1469 | 1.76 | |||
15 | A | 1630 | 1464 | 2.88 | |||
16 | A | 1618 | 1454 | 8.15 | |||
17 | A | 1573 | 1414 | 2.68 | |||
18 | A | 1557 | 1399 | 2.94 | |||
19 | A | 1519 | 1365 | 5.51 | |||
20 | A | 1480 | 1330 | 1.50 | |||
21 | A | 1422 | 1278 | 39.31 | |||
22 | A | 1297 | 1165 | 9.09 | |||
23 | A | 1229 | 1104 | 1.71 | |||
24 | A | 1185 | 1065 | 2.63 | |||
25 | A | 1081 | 971 | 6.36 | |||
26 | A | 1072 | 963 | 2.66 | |||
27 | A | 1045 | 939 | 0.19 | |||
28 | A | 1020 | 917 | 0.85 | |||
29 | A | 959 | 862 | 1.36 | |||
30 | A | 795 | 714 | 1.89 | |||
31 | A | 697 | 627 | 3.30 | |||
32 | A | 457 | 411 | 1.11 | |||
33 | A | 374 | 336 | 0.66 | |||
34 | A | 358 | 322 | 0.43 | |||
35 | A | 274 | 247 | 0.05 | |||
36 | A | 247 | 222 | 0.03 | |||
37 | A | 223 | 200 | 0.41 | |||
38 | A | 180 | 161 | 0.58 | |||
39 | A | 69 | 62 | 2.10 |
A | B | C |
---|---|---|
0.20284 | 0.09063 | 0.07018 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.099 | 0.361 | 0.299 |
S2 | 0.768 | -0.694 | -0.326 |
C3 | -0.719 | 0.120 | 0.364 |
C4 | -0.992 | 1.489 | -0.257 |
C5 | -1.902 | -0.828 | 0.163 |
H6 | 3.032 | -0.117 | 0.031 |
H7 | 2.079 | 1.348 | -0.145 |
H8 | 2.053 | 0.448 | 1.378 |
H9 | -0.547 | 0.238 | 1.429 |
H10 | -0.167 | 2.176 | -0.104 |
H11 | -1.731 | -1.782 | 0.649 |
H12 | -1.164 | 1.401 | -1.324 |
H13 | -1.875 | 1.933 | 0.196 |
H14 | -2.803 | -0.390 | 0.581 |
H15 | -2.079 | -1.012 | -0.892 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8096 | 2.8284 | 3.3364 | 4.1758 | 1.0823 | 1.0817 | 1.0831 | 2.8796 | 2.9308 | 4.4024 | 3.7894 | 4.2741 | 4.9668 | 4.5556 | S2 | 1.8096 | 1.8292 | 2.8045 | 2.7172 | 2.3635 | 2.4330 | 2.4201 | 2.3824 | 3.0261 | 2.8944 | 3.0189 | 3.7619 | 3.6964 | 2.9195 | C3 | 2.8284 | 1.8292 | 1.5280 | 1.5293 | 3.7726 | 3.0977 | 2.9696 | 1.0852 | 2.1799 | 2.1729 | 2.1649 | 2.1566 | 2.1566 | 2.1696 | C4 | 3.3364 | 2.8045 | 1.5280 | 2.5247 | 4.3420 | 3.0765 | 3.6094 | 2.1453 | 1.0840 | 3.4734 | 1.0847 | 1.0869 | 2.7407 | 2.7999 | C5 | 4.1758 | 2.7172 | 1.5293 | 2.5247 | 4.9863 | 4.5474 | 4.3296 | 2.1389 | 3.4794 | 1.0837 | 2.7788 | 2.7611 | 1.0857 | 1.0856 | H6 | 1.0823 | 2.3635 | 3.7726 | 4.3420 | 4.9863 | 1.7559 | 1.7578 | 3.8586 | 3.9383 | 5.0830 | 4.6633 | 5.3201 | 5.8669 | 5.2697 | H7 | 1.0817 | 2.4330 | 3.0977 | 3.0765 | 4.5474 | 1.7559 | 1.7690 | 3.2567 | 2.3948 | 4.9942 | 3.4516 | 4.0118 | 5.2328 | 4.8387 | H8 | 1.0831 | 2.4201 | 2.9696 | 3.6094 | 4.3296 | 1.7578 | 1.7690 | 2.6093 | 3.1802 | 4.4521 | 4.3078 | 4.3622 | 4.9918 | 4.9350 | H9 | 2.8796 | 2.3824 | 1.0852 | 2.1453 | 2.1389 | 3.8586 | 3.2567 | 2.6093 | 2.4999 | 2.4678 | 3.0508 | 2.4801 | 2.4903 | 3.0488 | H10 | 2.9308 | 3.0261 | 2.1799 | 1.0840 | 3.4794 | 3.9383 | 2.3948 | 3.1802 | 2.4999 | 4.3217 | 1.7556 | 1.7510 | 3.7416 | 3.7994 | H11 | 4.4024 | 2.8944 | 2.1729 | 3.4734 | 1.0837 | 5.0830 | 4.9942 | 4.4521 | 2.4678 | 4.3217 | 3.7868 | 3.7444 | 1.7581 | 1.7576 | H12 | 3.7894 | 3.0189 | 2.1649 | 1.0847 | 2.7788 | 4.6633 | 3.4516 | 4.3078 | 3.0508 | 1.7556 | 3.7868 | 1.7604 | 3.0851 | 2.6156 | H13 | 4.2741 | 3.7619 | 2.1566 | 1.0869 | 2.7611 | 5.3201 | 4.0118 | 4.3622 | 2.4801 | 1.7510 | 3.7444 | 1.7604 | 2.5302 | 3.1457 | H14 | 4.9668 | 3.6964 | 2.1566 | 2.7407 | 1.0857 | 5.8669 | 5.2328 | 4.9918 | 2.4903 | 3.7416 | 1.7581 | 3.0851 | 2.5302 | 1.7554 | H15 | 4.5556 | 2.9195 | 2.1696 | 2.7999 | 1.0856 | 5.2697 | 4.8387 | 4.9350 | 3.0488 | 3.7994 | 1.7576 | 2.6156 | 3.1457 | 1.7554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | C3 | 102.023 | S2 | C1 | H6 | 106.917 | |
S2 | C1 | H7 | 112.128 | S2 | C1 | H8 | 111.063 | |
S2 | C3 | C4 | 113.001 | S2 | C3 | C5 | 107.673 | |
S2 | C3 | H9 | 106.872 | C3 | C4 | H10 | 112.018 | |
C3 | C4 | H12 | 110.771 | C3 | C4 | H13 | 109.975 | |
C3 | C5 | H11 | 111.376 | C3 | C5 | H14 | 109.954 | |
C3 | C5 | H15 | 111.000 | C4 | C3 | C5 | 111.338 | |
C4 | C3 | H9 | 109.181 | C5 | C3 | H9 | 108.594 | |
H6 | C1 | H7 | 108.472 | H6 | C1 | H8 | 108.532 | |
H7 | C1 | H8 | 109.600 | H10 | C4 | H12 | 108.103 | |
H10 | C4 | H13 | 107.524 | H11 | C5 | H14 | 108.272 | |
H11 | C5 | H15 | 108.236 | H12 | C4 | H13 | 108.318 | |
H14 | C5 | H15 | 107.890 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.642 | |||
2 | S | 0.113 | |||
3 | C | -0.306 | |||
4 | C | -0.470 | |||
5 | C | -0.490 | |||
6 | H | 0.199 | |||
7 | H | 0.190 | |||
8 | H | 0.186 | |||
9 | H | 0.186 | |||
10 | H | 0.166 | |||
11 | H | 0.184 | |||
12 | H | 0.176 | |||
13 | H | 0.163 | |||
14 | H | 0.168 | |||
15 | H | 0.175 |
x | y | z | Total | |
---|---|---|---|---|
-0.289 | 1.459 | 1.046 | 1.819 | |
CHELPG | -0.216 | 1.428 | 1.018 | 1.768 |
AIM | ||||
ESP | -0.248 | 1.470 | 1.055 | 1.826 |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.286 | -0.009 | -0.072 |
y | -0.009 | 8.071 | 0.298 |
z | -0.072 | 0.298 | 7.165 |
<r2> | 183.827 |
---|---|
(<r2>)1/2 | 13.558 |