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 | -556.655190 |
Energy at 298.15K | |
HF Energy | -556.655190 |
Nuclear repulsion energy | 224.518478 |
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' | 3130 | 2996 | 34.19 | |||
2 | A' | 3078 | 2946 | 34.53 | |||
3 | A' | 3054 | 2923 | 46.67 | |||
4 | A' | 3051 | 2920 | 14.98 | |||
5 | A' | 3042 | 2912 | 4.99 | |||
6 | A' | 2725 | 2608 | 4.96 | |||
7 | A' | 1511 | 1446 | 7.06 | |||
8 | A' | 1498 | 1433 | 1.49 | |||
9 | A' | 1488 | 1424 | 0.82 | |||
10 | A' | 1484 | 1421 | 1.67 | |||
11 | A' | 1411 | 1350 | 2.73 | |||
12 | A' | 1398 | 1338 | 3.25 | |||
13 | A' | 1333 | 1276 | 5.69 | |||
14 | A' | 1245 | 1192 | 18.47 | |||
15 | A' | 1142 | 1093 | 1.80 | |||
16 | A' | 1088 | 1041 | 0.37 | |||
17 | A' | 1050 | 1005 | 0.15 | |||
18 | A' | 933 | 893 | 2.09 | |||
19 | A' | 859 | 822 | 1.12 | |||
20 | A' | 761 | 729 | 3.15 | |||
21 | A' | 383 | 367 | 0.59 | |||
22 | A' | 317 | 303 | 0.79 | |||
23 | A' | 148 | 142 | 1.19 | |||
24 | A" | 3134 | 2999 | 32.59 | |||
25 | A" | 3124 | 2990 | 36.34 | |||
26 | A" | 3093 | 2960 | 14.91 | |||
27 | A" | 3069 | 2937 | 1.33 | |||
28 | A" | 1498 | 1434 | 7.63 | |||
29 | A" | 1332 | 1275 | 0.28 | |||
30 | A" | 1304 | 1248 | 0.73 | |||
31 | A" | 1228 | 1175 | 0.55 | |||
32 | A" | 1071 | 1026 | 0.98 | |||
33 | A" | 923 | 884 | 1.49 | |||
34 | A" | 788 | 754 | 0.00 | |||
35 | A" | 737 | 706 | 4.00 | |||
36 | A" | 242 | 232 | 0.00 | |||
37 | A" | 149 | 143 | 7.15 | |||
38 | A" | 102 | 98 | 0.23 | |||
39 | A" | 76 | 73 | 10.38 |
A | B | C |
---|---|---|
0.53678 | 0.04508 | 0.04290 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.368 | -1.840 | 0.000 |
C2 | -0.238 | -0.983 | 0.000 |
C3 | 0.000 | 0.514 | 0.000 |
C4 | -1.297 | 1.307 | 0.000 |
C5 | -1.063 | 2.807 | 0.000 |
H6 | 0.890 | -3.092 | 0.000 |
H7 | -0.800 | -1.277 | 0.883 |
H8 | -0.800 | -1.277 | -0.883 |
H9 | 0.595 | 0.785 | -0.874 |
H10 | 0.595 | 0.785 | 0.874 |
H11 | -1.889 | 1.028 | 0.873 |
H12 | -1.889 | 1.028 | -0.873 |
H13 | -2.002 | 3.356 | 0.000 |
H14 | -0.498 | 3.115 | 0.879 |
H15 | -0.498 | 3.115 | -0.879 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8200 | 2.7221 | 4.1233 | 5.2441 | 1.3402 | 2.4072 | 2.4072 | 2.8721 | 2.8721 | 4.4267 | 4.4267 | 6.1930 | 5.3672 | 5.3672 | C2 | 1.8200 | 1.5157 | 2.5231 | 3.8789 | 2.3913 | 1.0873 | 1.0873 | 2.1406 | 2.1406 | 2.7449 | 2.7449 | 4.6841 | 4.1998 | 4.1998 | C3 | 2.7221 | 1.5157 | 1.5201 | 2.5276 | 3.7137 | 2.1514 | 2.1514 | 1.0913 | 1.0913 | 2.1440 | 2.1440 | 3.4767 | 2.7908 | 2.7908 | C4 | 4.1233 | 2.5231 | 1.5201 | 1.5181 | 4.9123 | 2.7762 | 2.7762 | 2.1480 | 2.1480 | 1.0915 | 1.0915 | 2.1670 | 2.1633 | 2.1633 | C5 | 5.2441 | 3.8789 | 2.5276 | 1.5181 | 6.2136 | 4.1872 | 4.1872 | 2.7571 | 2.7571 | 2.1471 | 2.1471 | 1.0880 | 1.0892 | 1.0892 | H6 | 1.3402 | 2.3913 | 3.7137 | 4.9123 | 6.2136 | 2.6318 | 2.6318 | 3.9847 | 3.9847 | 5.0458 | 5.0458 | 7.0667 | 6.4208 | 6.4208 | H7 | 2.4072 | 1.0873 | 2.1514 | 2.7762 | 4.1872 | 2.6318 | 1.7665 | 3.0471 | 2.4893 | 2.5502 | 3.0964 | 4.8678 | 4.4032 | 4.7427 | H8 | 2.4072 | 1.0873 | 2.1514 | 2.7762 | 4.1872 | 2.6318 | 1.7665 | 2.4893 | 3.0471 | 3.0964 | 2.5502 | 4.8678 | 4.7427 | 4.4032 | H9 | 2.8721 | 2.1406 | 1.0913 | 2.1480 | 2.7571 | 3.9847 | 3.0471 | 2.4893 | 1.7483 | 3.0466 | 2.4959 | 3.7576 | 3.1143 | 2.5742 | H10 | 2.8721 | 2.1406 | 1.0913 | 2.1480 | 2.7571 | 3.9847 | 2.4893 | 3.0471 | 1.7483 | 2.4959 | 3.0466 | 3.7576 | 2.5742 | 3.1143 | H11 | 4.4267 | 2.7449 | 2.1440 | 1.0915 | 2.1471 | 5.0458 | 2.5502 | 3.0964 | 3.0466 | 2.4959 | 1.7459 | 2.4888 | 2.5086 | 3.0596 | H12 | 4.4267 | 2.7449 | 2.1440 | 1.0915 | 2.1471 | 5.0458 | 3.0964 | 2.5502 | 2.4959 | 3.0466 | 1.7459 | 2.4888 | 3.0596 | 2.5086 | H13 | 6.1930 | 4.6841 | 3.4767 | 2.1670 | 1.0880 | 7.0667 | 4.8678 | 4.8678 | 3.7576 | 3.7576 | 2.4888 | 2.4888 | 1.7586 | 1.7586 | H14 | 5.3672 | 4.1998 | 2.7908 | 2.1633 | 1.0892 | 6.4208 | 4.4032 | 4.7427 | 3.1143 | 2.5742 | 2.5086 | 3.0596 | 1.7586 | 1.7575 | H15 | 5.3672 | 4.1998 | 2.7908 | 2.1633 | 1.0892 | 6.4208 | 4.7427 | 4.4032 | 2.5742 | 3.1143 | 3.0596 | 2.5086 | 1.7586 | 1.7575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.039 | S1 | C2 | H7 | 109.172 | |
S1 | C2 | H8 | 109.172 | C2 | S1 | H6 | 97.180 | |
C2 | C3 | C4 | 112.425 | C2 | C3 | H9 | 109.308 | |
C2 | C3 | H10 | 109.308 | C3 | C2 | H7 | 110.393 | |
C3 | C2 | H8 | 110.393 | C3 | C4 | C5 | 112.601 | |
C3 | C4 | H11 | 109.261 | C3 | C4 | H12 | 109.261 | |
C4 | C3 | H9 | 109.585 | C4 | C3 | H10 | 109.585 | |
C4 | C5 | H13 | 111.444 | C4 | C5 | H14 | 111.073 | |
C4 | C5 | H15 | 111.073 | C5 | C4 | H11 | 109.648 | |
C5 | C4 | H12 | 109.648 | H7 | C2 | H8 | 108.647 | |
H9 | C3 | H10 | 106.452 | H11 | C4 | H12 | 106.218 | |
H13 | C5 | H14 | 107.752 | H13 | C5 | H15 | 107.752 | |
H14 | C5 | H15 | 107.570 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.197 | |||
2 | C | -0.212 | |||
3 | C | -0.221 | |||
4 | C | -0.211 | |||
5 | C | -0.362 | |||
6 | H | 0.109 | |||
7 | H | 0.132 | |||
8 | H | 0.132 | |||
9 | H | 0.128 | |||
10 | H | 0.128 | |||
11 | H | 0.113 | |||
12 | H | 0.113 | |||
13 | H | 0.120 | |||
14 | H | 0.114 | |||
15 | H | 0.114 |
x | y | z | Total | |
---|---|---|---|---|
-1.689 | 0.298 | 0.000 | 1.715 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.176 | -1.595 | 0.000 |
y | -1.595 | 12.008 | 0.000 |
z | 0.000 | 0.000 | 8.091 |
<r2> | 259.349 |
---|---|
(<r2>)1/2 | 16.104 |