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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -556.605779 |
Energy at 298.15K | |
HF Energy | -556.605779 |
Nuclear repulsion energy | 223.035833 |
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' | 3110 | 2995 | 36.37 | |||
2 | A' | 3058 | 2945 | 37.78 | |||
3 | A' | 3034 | 2922 | 43.62 | |||
4 | A' | 3030 | 2918 | 16.44 | |||
5 | A' | 3020 | 2909 | 8.79 | |||
6 | A' | 2696 | 2596 | 7.31 | |||
7 | A' | 1506 | 1450 | 8.07 | |||
8 | A' | 1494 | 1438 | 1.44 | |||
9 | A' | 1486 | 1431 | 1.43 | |||
10 | A' | 1480 | 1425 | 1.29 | |||
11 | A' | 1408 | 1356 | 3.45 | |||
12 | A' | 1396 | 1345 | 4.90 | |||
13 | A' | 1338 | 1288 | 12.18 | |||
14 | A' | 1257 | 1210 | 25.32 | |||
15 | A' | 1137 | 1095 | 2.44 | |||
16 | A' | 1080 | 1040 | 0.60 | |||
17 | A' | 1043 | 1005 | 0.37 | |||
18 | A' | 931 | 897 | 2.94 | |||
19 | A' | 854 | 822 | 1.32 | |||
20 | A' | 749 | 722 | 4.04 | |||
21 | A' | 389 | 375 | 0.76 | |||
22 | A' | 320 | 308 | 0.86 | |||
23 | A' | 152 | 146 | 1.41 | |||
24 | A" | 3115 | 3000 | 36.32 | |||
25 | A" | 3105 | 2990 | 38.75 | |||
26 | A" | 3072 | 2959 | 15.86 | |||
27 | A" | 3048 | 2935 | 2.58 | |||
28 | A" | 1495 | 1440 | 8.73 | |||
29 | A" | 1332 | 1283 | 0.23 | |||
30 | A" | 1307 | 1259 | 1.00 | |||
31 | A" | 1227 | 1181 | 1.18 | |||
32 | A" | 1080 | 1040 | 2.59 | |||
33 | A" | 928 | 894 | 3.21 | |||
34 | A" | 794 | 765 | 0.27 | |||
35 | A" | 743 | 715 | 5.41 | |||
36 | A" | 247 | 237 | 0.01 | |||
37 | A" | 173 | 167 | 18.21 | |||
38 | A" | 110 | 106 | 1.29 | |||
39 | A" | 93 | 89 | 5.02 |
A | B | C |
---|---|---|
0.53433 | 0.04435 | 0.04224 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.380 | -1.857 | 0.000 |
C2 | -0.235 | -0.985 | 0.000 |
C3 | 0.000 | 0.520 | 0.000 |
C4 | -1.305 | 1.317 | 0.000 |
C5 | -1.077 | 2.826 | 0.000 |
H6 | 0.887 | -3.111 | 0.000 |
H7 | -0.799 | -1.280 | 0.888 |
H8 | -0.799 | -1.280 | -0.888 |
H9 | 0.596 | 0.794 | -0.879 |
H10 | 0.596 | 0.794 | 0.879 |
H11 | -1.901 | 1.036 | 0.877 |
H12 | -1.901 | 1.036 | -0.877 |
H13 | -2.025 | 3.370 | 0.000 |
H14 | -0.513 | 3.141 | 0.883 |
H15 | -0.513 | 3.141 | -0.883 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8349 | 2.7483 | 4.1566 | 5.2878 | 1.3475 | 2.4221 | 2.4221 | 2.9007 | 2.9007 | 4.4610 | 4.4610 | 6.2382 | 5.4168 | 5.4168 | C2 | 1.8349 | 1.5234 | 2.5383 | 3.9025 | 2.4042 | 1.0927 | 1.0927 | 2.1515 | 2.1515 | 2.7622 | 2.7622 | 4.7088 | 4.2287 | 4.2287 | C3 | 2.7483 | 1.5234 | 1.5286 | 2.5446 | 3.7382 | 2.1609 | 2.1609 | 1.0967 | 1.0967 | 2.1561 | 2.1561 | 3.4964 | 2.8129 | 2.8129 | C4 | 4.1566 | 2.5383 | 1.5286 | 1.5256 | 4.9408 | 2.7912 | 2.7912 | 2.1583 | 2.1583 | 1.0971 | 1.0971 | 2.1761 | 2.1759 | 2.1759 | C5 | 5.2878 | 3.9025 | 2.5446 | 1.5256 | 6.2533 | 4.2102 | 4.2102 | 2.7747 | 2.7747 | 2.1561 | 2.1561 | 1.0935 | 1.0946 | 1.0946 | H6 | 1.3475 | 2.4042 | 3.7382 | 4.9408 | 6.2533 | 2.6426 | 2.6426 | 4.0136 | 4.0136 | 5.0739 | 5.0739 | 7.1057 | 6.4678 | 6.4678 | H7 | 2.4221 | 1.0927 | 2.1609 | 2.7912 | 4.2102 | 2.6426 | 1.7762 | 3.0614 | 2.5002 | 2.5655 | 3.1141 | 4.8909 | 4.4309 | 4.7718 | H8 | 2.4221 | 1.0927 | 2.1609 | 2.7912 | 4.2102 | 2.6426 | 1.7762 | 2.5002 | 3.0614 | 3.1141 | 2.5655 | 4.8909 | 4.7718 | 4.4309 | H9 | 2.9007 | 2.1515 | 1.0967 | 2.1583 | 2.7747 | 4.0136 | 3.0614 | 2.5002 | 1.7573 | 3.0621 | 2.5088 | 3.7790 | 3.1372 | 2.5958 | H10 | 2.9007 | 2.1515 | 1.0967 | 2.1583 | 2.7747 | 4.0136 | 2.5002 | 3.0614 | 1.7573 | 2.5088 | 3.0621 | 3.7790 | 2.5958 | 3.1372 | H11 | 4.4610 | 2.7622 | 2.1561 | 1.0971 | 2.1561 | 5.0739 | 2.5655 | 3.1141 | 3.0621 | 2.5088 | 1.7541 | 2.4963 | 2.5213 | 3.0749 | H12 | 4.4610 | 2.7622 | 2.1561 | 1.0971 | 2.1561 | 5.0739 | 3.1141 | 2.5655 | 2.5088 | 3.0621 | 1.7541 | 2.4963 | 3.0749 | 2.5213 | H13 | 6.2382 | 4.7088 | 3.4964 | 2.1761 | 1.0935 | 7.1057 | 4.8909 | 4.8909 | 3.7790 | 3.7790 | 2.4963 | 2.4963 | 1.7664 | 1.7664 | H14 | 5.4168 | 4.2287 | 2.8129 | 2.1759 | 1.0946 | 6.4678 | 4.4309 | 4.7718 | 3.1372 | 2.5958 | 2.5213 | 3.0749 | 1.7664 | 1.7663 | H15 | 5.4168 | 4.2287 | 2.8129 | 2.1759 | 1.0946 | 6.4678 | 4.7718 | 4.4309 | 2.5958 | 3.1372 | 3.0749 | 2.5213 | 1.7664 | 1.7663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.495 | S1 | C2 | H7 | 109.002 | |
S1 | C2 | H8 | 109.002 | C2 | S1 | H6 | 96.937 | |
C2 | C3 | C4 | 112.540 | C2 | C3 | H9 | 109.318 | |
C2 | C3 | H10 | 109.318 | C3 | C2 | H7 | 110.291 | |
C3 | C2 | H8 | 110.291 | C3 | C4 | C5 | 112.847 | |
C3 | C4 | H11 | 109.301 | C3 | C4 | H12 | 109.301 | |
C4 | C3 | H9 | 109.495 | C4 | C3 | H10 | 109.495 | |
C4 | C5 | H13 | 111.302 | C4 | C5 | H14 | 111.219 | |
C4 | C5 | H15 | 111.219 | C5 | C4 | H11 | 109.507 | |
C5 | C4 | H12 | 109.507 | H7 | C2 | H8 | 108.730 | |
H9 | C3 | H10 | 106.491 | H11 | C4 | H12 | 106.156 | |
H13 | C5 | H14 | 107.668 | H13 | C5 | H15 | 107.668 | |
H14 | C5 | H15 | 107.581 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.053 | |||
2 | C | -0.402 | |||
3 | C | -0.267 | |||
4 | C | -0.264 | |||
5 | C | -0.328 | |||
6 | H | 0.080 | |||
7 | H | 0.166 | |||
8 | H | 0.166 | |||
9 | H | 0.144 | |||
10 | H | 0.144 | |||
11 | H | 0.125 | |||
12 | H | 0.125 | |||
13 | H | 0.124 | |||
14 | H | 0.120 | |||
15 | H | 0.120 |
x | y | z | Total | |
---|---|---|---|---|
-1.844 | 0.250 | 0.000 | 1.861 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.775 | -1.569 | 0.000 |
y | -1.569 | 11.426 | 0.000 |
z | 0.000 | 0.000 | 7.515 |
<r2> | 263.090 |
---|---|
(<r2>)1/2 | 16.220 |