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 | -556.380599 |
Energy at 298.15K | |
HF Energy | -556.380599 |
Nuclear repulsion energy | 223.557229 |
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' | 3124 | 3000 | 35.29 | |||
2 | A' | 3068 | 2947 | 36.94 | |||
3 | A' | 3044 | 2924 | 41.52 | |||
4 | A' | 3040 | 2919 | 19.27 | |||
5 | A' | 3031 | 2911 | 6.67 | |||
6 | A' | 2713 | 2606 | 6.47 | |||
7 | A' | 1507 | 1447 | 8.31 | |||
8 | A' | 1495 | 1436 | 1.59 | |||
9 | A' | 1486 | 1427 | 1.51 | |||
10 | A' | 1482 | 1423 | 1.14 | |||
11 | A' | 1411 | 1355 | 4.35 | |||
12 | A' | 1402 | 1347 | 4.87 | |||
13 | A' | 1340 | 1287 | 12.73 | |||
14 | A' | 1259 | 1209 | 23.71 | |||
15 | A' | 1144 | 1098 | 2.61 | |||
16 | A' | 1090 | 1047 | 0.45 | |||
17 | A' | 1053 | 1011 | 0.32 | |||
18 | A' | 936 | 899 | 3.02 | |||
19 | A' | 860 | 826 | 1.53 | |||
20 | A' | 760 | 730 | 3.69 | |||
21 | A' | 392 | 377 | 0.75 | |||
22 | A' | 323 | 310 | 0.83 | |||
23 | A' | 153 | 147 | 1.43 | |||
24 | A" | 3126 | 3003 | 35.76 | |||
25 | A" | 3117 | 2993 | 37.39 | |||
26 | A" | 3083 | 2961 | 16.05 | |||
27 | A" | 3060 | 2939 | 2.07 | |||
28 | A" | 1496 | 1437 | 9.10 | |||
29 | A" | 1335 | 1282 | 0.24 | |||
30 | A" | 1310 | 1258 | 1.08 | |||
31 | A" | 1230 | 1181 | 1.19 | |||
32 | A" | 1083 | 1040 | 2.72 | |||
33 | A" | 930 | 893 | 3.22 | |||
34 | A" | 796 | 764 | 0.28 | |||
35 | A" | 744 | 715 | 5.24 | |||
36 | A" | 249 | 239 | 0.02 | |||
37 | A" | 187 | 180 | 20.20 | |||
38 | A" | 113 | 109 | 1.19 | |||
39 | A" | 95 | 91 | 3.88 |
A | B | C |
---|---|---|
0.53424 | 0.04466 | 0.04252 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.375 | -1.849 | 0.000 |
C2 | -0.236 | -0.984 | 0.000 |
C3 | 0.000 | 0.518 | 0.000 |
C4 | -1.302 | 1.312 | 0.000 |
C5 | -1.072 | 2.817 | 0.000 |
H6 | 0.887 | -3.105 | 0.000 |
H7 | -0.800 | -1.278 | 0.888 |
H8 | -0.800 | -1.278 | -0.888 |
H9 | 0.596 | 0.792 | -0.879 |
H10 | 0.596 | 0.792 | 0.879 |
H11 | -1.898 | 1.031 | 0.877 |
H12 | -1.898 | 1.031 | -0.877 |
H13 | -2.017 | 3.365 | 0.000 |
H14 | -0.506 | 3.129 | 0.883 |
H15 | -0.506 | 3.129 | -0.883 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8287 | 2.7377 | 4.1427 | 5.2689 | 1.3469 | 2.4185 | 2.4185 | 2.8905 | 2.8905 | 4.4473 | 4.4473 | 6.2209 | 5.3948 | 5.3948 | C2 | 1.8287 | 1.5205 | 2.5316 | 3.8920 | 2.3996 | 1.0927 | 1.0927 | 2.1491 | 2.1491 | 2.7554 | 2.7554 | 4.7000 | 4.2159 | 4.2159 | C3 | 2.7377 | 1.5205 | 1.5252 | 2.5366 | 3.7297 | 2.1573 | 2.1573 | 1.0967 | 1.0967 | 2.1528 | 2.1528 | 3.4895 | 2.8027 | 2.8027 | C4 | 4.1427 | 2.5316 | 1.5252 | 1.5227 | 4.9295 | 2.7834 | 2.7834 | 2.1556 | 2.1556 | 1.0970 | 1.0970 | 2.1742 | 2.1720 | 2.1720 | C5 | 5.2689 | 3.8920 | 2.5366 | 1.5227 | 6.2373 | 4.1988 | 4.1988 | 2.7668 | 2.7668 | 2.1546 | 2.1546 | 1.0931 | 1.0944 | 1.0944 | H6 | 1.3469 | 2.3996 | 3.7297 | 4.9295 | 6.2373 | 2.6410 | 2.6410 | 4.0050 | 4.0050 | 5.0626 | 5.0626 | 7.0919 | 6.4485 | 6.4485 | H7 | 2.4185 | 1.0927 | 2.1573 | 2.7834 | 4.1988 | 2.6410 | 1.7765 | 3.0588 | 2.4967 | 2.5563 | 3.1067 | 4.8813 | 4.4170 | 4.7589 | H8 | 2.4185 | 1.0927 | 2.1573 | 2.7834 | 4.1988 | 2.6410 | 1.7765 | 2.4967 | 3.0588 | 3.1067 | 2.5563 | 4.8813 | 4.7589 | 4.4170 | H9 | 2.8905 | 2.1491 | 1.0967 | 2.1556 | 2.7668 | 4.0050 | 3.0588 | 2.4967 | 1.7578 | 3.0596 | 2.5054 | 3.7716 | 3.1277 | 2.5842 | H10 | 2.8905 | 2.1491 | 1.0967 | 2.1556 | 2.7668 | 4.0050 | 2.4967 | 3.0588 | 1.7578 | 2.5054 | 3.0596 | 3.7716 | 2.5842 | 3.1277 | H11 | 4.4473 | 2.7554 | 2.1528 | 1.0970 | 2.1546 | 5.0626 | 2.5563 | 3.1067 | 3.0596 | 2.5054 | 1.7546 | 2.4965 | 2.5183 | 3.0725 | H12 | 4.4473 | 2.7554 | 2.1528 | 1.0970 | 2.1546 | 5.0626 | 3.1067 | 2.5563 | 2.5054 | 3.0596 | 1.7546 | 2.4965 | 3.0725 | 2.5183 | H13 | 6.2209 | 4.7000 | 3.4895 | 2.1742 | 1.0931 | 7.0919 | 4.8813 | 4.8813 | 3.7716 | 3.7716 | 2.4965 | 2.4965 | 1.7666 | 1.7666 | H14 | 5.3948 | 4.2159 | 2.8027 | 2.1720 | 1.0944 | 6.4485 | 4.4170 | 4.7589 | 3.1277 | 2.5842 | 2.5183 | 3.0725 | 1.7666 | 1.7661 | H15 | 5.3948 | 4.2159 | 2.8027 | 2.1720 | 1.0944 | 6.4485 | 4.7589 | 4.4170 | 2.5842 | 3.1277 | 3.0725 | 2.5183 | 1.7666 | 1.7661 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.311 | S1 | C2 | H7 | 109.152 | |
S1 | C2 | H8 | 109.152 | C2 | S1 | H6 | 96.993 | |
C2 | C3 | C4 | 112.446 | C2 | C3 | H9 | 109.331 | |
C2 | C3 | H10 | 109.331 | C3 | C2 | H7 | 110.221 | |
C3 | C2 | H8 | 110.221 | C3 | C4 | C5 | 112.658 | |
C3 | C4 | H11 | 109.285 | C3 | C4 | H12 | 109.285 | |
C4 | C3 | H9 | 109.517 | C4 | C3 | H10 | 109.517 | |
C4 | C5 | H13 | 111.383 | C4 | C5 | H14 | 111.127 | |
C4 | C5 | H15 | 111.127 | C5 | C4 | H11 | 109.595 | |
C5 | C4 | H12 | 109.595 | H7 | C2 | H8 | 108.761 | |
H9 | C3 | H10 | 106.523 | H11 | C4 | H12 | 106.215 | |
H13 | C5 | H14 | 107.720 | H13 | C5 | H15 | 107.720 | |
H14 | C5 | H15 | 107.586 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.053 | |||
2 | C | -0.406 | |||
3 | C | -0.272 | |||
4 | C | -0.268 | |||
5 | C | -0.334 | |||
6 | H | 0.082 | |||
7 | H | 0.167 | |||
8 | H | 0.167 | |||
9 | H | 0.146 | |||
10 | H | 0.146 | |||
11 | H | 0.127 | |||
12 | H | 0.127 | |||
13 | H | 0.126 | |||
14 | H | 0.122 | |||
15 | H | 0.122 |
x | y | z | Total | |
---|---|---|---|---|
-1.855 | 0.237 | 0.000 | 1.870 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.761 | -1.549 | 0.000 |
y | -1.549 | 11.393 | 0.000 |
z | 0.000 | 0.000 | 7.528 |
<r2> | 261.697 |
---|---|
(<r2>)1/2 | 16.177 |