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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -556.609394 |
Energy at 298.15K | -556.620125 |
HF Energy | -556.609394 |
Nuclear repulsion energy | 244.464779 |
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' | 3125 | 3010 | 25.47 | |||
2 | A' | 3109 | 2994 | 28.53 | |||
3 | A' | 3099 | 2984 | 41.65 | |||
4 | A' | 3036 | 2924 | 23.33 | |||
5 | A' | 3028 | 2916 | 34.88 | |||
6 | A' | 2688 | 2589 | 7.42 | |||
7 | A' | 1507 | 1451 | 8.64 | |||
8 | A' | 1493 | 1438 | 11.09 | |||
9 | A' | 1479 | 1424 | 0.63 | |||
10 | A' | 1422 | 1369 | 1.17 | |||
11 | A' | 1393 | 1341 | 13.65 | |||
12 | A' | 1255 | 1209 | 0.70 | |||
13 | A' | 1192 | 1148 | 48.91 | |||
14 | A' | 1053 | 1015 | 2.44 | |||
15 | A' | 942 | 907 | 0.73 | |||
16 | A' | 876 | 844 | 4.58 | |||
17 | A' | 827 | 797 | 1.62 | |||
18 | A' | 588 | 567 | 5.62 | |||
19 | A' | 387 | 372 | 1.07 | |||
20 | A' | 363 | 350 | 0.36 | |||
21 | A' | 293 | 282 | 0.32 | |||
22 | A' | 279 | 269 | 0.67 | |||
23 | A" | 3123 | 3008 | 25.68 | |||
24 | A" | 3118 | 3003 | 5.43 | |||
25 | A" | 3094 | 2980 | 0.87 | |||
26 | A" | 3023 | 2912 | 18.54 | |||
27 | A" | 1495 | 1440 | 8.93 | |||
28 | A" | 1475 | 1420 | 0.37 | |||
29 | A" | 1467 | 1412 | 0.05 | |||
30 | A" | 1393 | 1342 | 12.42 | |||
31 | A" | 1243 | 1198 | 4.06 | |||
32 | A" | 1044 | 1005 | 0.28 | |||
33 | A" | 961 | 926 | 0.01 | |||
34 | A" | 935 | 900 | 0.35 | |||
35 | A" | 395 | 381 | 0.30 | |||
36 | A" | 299 | 288 | 2.45 | |||
37 | A" | 277 | 267 | 0.05 | |||
38 | A" | 247 | 238 | 7.56 | |||
39 | A" | 207 | 199 | 9.80 |
A | B | C |
---|---|---|
0.14955 | 0.09938 | 0.09854 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.353 | -0.011 | 0.000 |
S2 | -1.503 | 0.095 | 0.000 |
C3 | 0.833 | 1.442 | 0.000 |
C4 | 0.833 | -0.732 | 1.258 |
C5 | 0.833 | -0.732 | -1.258 |
H6 | -1.734 | -1.234 | 0.000 |
H7 | 1.928 | 1.466 | 0.000 |
H8 | 0.482 | 1.977 | -0.887 |
H9 | 0.482 | 1.977 | 0.887 |
H10 | 1.929 | -0.756 | 1.282 |
H11 | 1.929 | -0.756 | -1.282 |
H12 | 0.479 | -0.228 | 2.160 |
H13 | 0.477 | -1.766 | 1.285 |
H14 | 0.479 | -0.228 | -2.160 |
H15 | 0.477 | -1.766 | -1.285 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8584 | 1.5301 | 1.5282 | 1.5282 | 2.4189 | 2.1594 | 2.1802 | 2.1802 | 2.1644 | 2.1644 | 2.1748 | 2.1791 | 2.1748 | 2.1791 | S2 | 1.8584 | 2.6971 | 2.7795 | 2.7795 | 1.3485 | 3.6949 | 2.8760 | 2.8760 | 3.7611 | 3.7611 | 2.9495 | 3.0055 | 2.9495 | 3.0055 | C3 | 1.5301 | 2.6971 | 2.5121 | 2.5121 | 3.7086 | 1.0947 | 1.0934 | 1.0934 | 2.7704 | 2.7704 | 2.7532 | 3.4742 | 2.7532 | 3.4742 | C4 | 1.5282 | 2.7795 | 2.5121 | 2.5167 | 2.9030 | 2.7595 | 3.4733 | 2.7570 | 1.0963 | 2.7665 | 1.0922 | 1.0938 | 3.4736 | 2.7687 | C5 | 1.5282 | 2.7795 | 2.5121 | 2.5167 | 2.9030 | 2.7595 | 2.7570 | 3.4733 | 2.7665 | 1.0963 | 3.4736 | 2.7687 | 1.0922 | 1.0938 | H6 | 2.4189 | 1.3485 | 3.7086 | 2.9030 | 2.9030 | 4.5500 | 4.0012 | 4.0012 | 3.9104 | 3.9104 | 3.2524 | 2.6122 | 3.2524 | 2.6122 | H7 | 2.1594 | 3.6949 | 1.0947 | 2.7595 | 2.7595 | 4.5500 | 1.7709 | 1.7709 | 2.5655 | 2.5655 | 3.1040 | 3.7690 | 3.1040 | 3.7690 | H8 | 2.1802 | 2.8760 | 1.0934 | 3.4733 | 2.7570 | 4.0012 | 1.7709 | 1.7732 | 3.7768 | 3.1175 | 3.7609 | 4.3274 | 2.5462 | 3.7641 | H9 | 2.1802 | 2.8760 | 1.0934 | 2.7570 | 3.4733 | 4.0012 | 1.7709 | 1.7732 | 3.1175 | 3.7768 | 2.5462 | 3.7641 | 3.7609 | 4.3274 | H10 | 2.1644 | 3.7611 | 2.7704 | 1.0963 | 2.7665 | 3.9104 | 2.5655 | 3.7768 | 3.1175 | 2.5634 | 1.7756 | 1.7690 | 3.7719 | 3.1174 | H11 | 2.1644 | 3.7611 | 2.7704 | 2.7665 | 1.0963 | 3.9104 | 2.5655 | 3.1175 | 3.7768 | 2.5634 | 3.7719 | 3.1174 | 1.7756 | 1.7690 | H12 | 2.1748 | 2.9495 | 2.7532 | 1.0922 | 3.4736 | 3.2524 | 3.1040 | 3.7609 | 2.5462 | 1.7756 | 3.7719 | 1.7696 | 4.3203 | 3.7731 | H13 | 2.1791 | 3.0055 | 3.4742 | 1.0938 | 2.7687 | 2.6122 | 3.7690 | 4.3274 | 3.7641 | 1.7690 | 3.1174 | 1.7696 | 3.7731 | 2.5705 | H14 | 2.1748 | 2.9495 | 2.7532 | 3.4736 | 1.0922 | 3.2524 | 3.1040 | 2.5462 | 3.7609 | 3.7719 | 1.7756 | 4.3203 | 3.7731 | 1.7696 | H15 | 2.1791 | 3.0055 | 3.4742 | 2.7687 | 1.0938 | 2.6122 | 3.7690 | 3.7641 | 4.3274 | 3.1174 | 1.7690 | 3.7731 | 2.5705 | 1.7696 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.629 | C1 | C3 | H7 | 109.591 | |
C1 | C3 | H8 | 111.320 | C1 | C3 | H9 | 111.320 | |
C1 | C4 | H10 | 110.019 | C1 | C4 | H12 | 111.088 | |
C1 | C4 | H13 | 111.342 | C1 | C5 | H11 | 110.019 | |
C1 | C5 | H14 | 111.088 | C1 | C5 | H15 | 111.342 | |
S2 | C1 | C3 | 105.074 | S2 | C1 | C4 | 109.930 | |
S2 | C1 | C5 | 109.930 | C3 | C1 | C4 | 110.450 | |
C3 | C1 | C5 | 110.450 | C4 | C1 | C5 | 110.856 | |
H7 | C3 | H8 | 108.065 | H7 | C3 | H9 | 108.065 | |
H8 | C3 | H9 | 108.366 | H10 | C4 | H12 | 108.450 | |
H10 | C4 | H13 | 107.739 | H11 | C5 | H14 | 108.450 | |
H11 | C5 | H15 | 107.739 | H12 | C4 | H13 | 108.087 | |
H14 | C5 | H15 | 108.087 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.444 | |||
2 | S | -0.033 | |||
3 | C | -0.289 | |||
4 | C | -0.250 | |||
5 | C | -0.250 | |||
6 | H | 0.075 | |||
7 | H | 0.127 | |||
8 | H | 0.143 | |||
9 | H | 0.143 | |||
10 | H | 0.119 | |||
11 | H | 0.119 | |||
12 | H | 0.146 | |||
13 | H | 0.125 | |||
14 | H | 0.146 | |||
15 | H | 0.125 |
x | y | z | Total | |
---|---|---|---|---|
1.681 | -0.831 | 0.000 | 1.875 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.000 | 0.048 | 0.000 |
y | 0.048 | 9.411 | 0.000 |
z | 0.000 | 0.000 | 8.766 |
<r2> | 165.313 |
---|---|
(<r2>)1/2 | 12.857 |