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 | -556.577694 |
Energy at 298.15K | -556.588411 |
HF Energy | -556.577694 |
Nuclear repulsion energy | 243.976577 |
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' | 3136 | 3025 | 24.97 | |||
2 | A' | 3118 | 3008 | 30.04 | |||
3 | A' | 3108 | 2998 | 37.56 | |||
4 | A' | 3039 | 2932 | 25.77 | |||
5 | A' | 3030 | 2923 | 35.59 | |||
6 | A' | 2683 | 2588 | 5.35 | |||
7 | A' | 1488 | 1435 | 6.90 | |||
8 | A' | 1473 | 1420 | 9.69 | |||
9 | A' | 1458 | 1406 | 0.09 | |||
10 | A' | 1407 | 1357 | 1.30 | |||
11 | A' | 1378 | 1329 | 12.71 | |||
12 | A' | 1253 | 1209 | 0.76 | |||
13 | A' | 1180 | 1139 | 44.62 | |||
14 | A' | 1044 | 1007 | 1.37 | |||
15 | A' | 938 | 905 | 0.36 | |||
16 | A' | 865 | 834 | 2.36 | |||
17 | A' | 829 | 800 | 1.57 | |||
18 | A' | 589 | 568 | 5.21 | |||
19 | A' | 393 | 379 | 0.81 | |||
20 | A' | 366 | 353 | 0.43 | |||
21 | A' | 294 | 284 | 0.38 | |||
22 | A' | 279 | 269 | 0.47 | |||
23 | A" | 3135 | 3024 | 23.01 | |||
24 | A" | 3129 | 3018 | 6.46 | |||
25 | A" | 3104 | 2994 | 0.95 | |||
26 | A" | 3026 | 2919 | 18.94 | |||
27 | A" | 1475 | 1422 | 8.34 | |||
28 | A" | 1454 | 1403 | 0.09 | |||
29 | A" | 1445 | 1394 | 0.00 | |||
30 | A" | 1378 | 1330 | 14.18 | |||
31 | A" | 1241 | 1197 | 2.82 | |||
32 | A" | 1036 | 999 | 0.26 | |||
33 | A" | 952 | 919 | 0.01 | |||
34 | A" | 932 | 899 | 0.13 | |||
35 | A" | 399 | 385 | 0.30 | |||
36 | A" | 298 | 288 | 1.54 | |||
37 | A" | 276 | 266 | 0.12 | |||
38 | A" | 240 | 232 | 6.58 | |||
39 | A" | 198 | 191 | 7.12 |
A | B | C |
---|---|---|
0.14910 | 0.09909 | 0.09820 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.357 | -0.010 | 0.000 |
S2 | -1.505 | 0.095 | 0.000 |
C3 | 0.834 | 1.444 | 0.000 |
C4 | 0.834 | -0.733 | 1.259 |
C5 | 0.834 | -0.733 | -1.259 |
H6 | -1.743 | -1.241 | 0.000 |
H7 | 1.934 | 1.471 | 0.000 |
H8 | 0.481 | 1.981 | -0.891 |
H9 | 0.481 | 1.981 | 0.891 |
H10 | 1.935 | -0.759 | 1.284 |
H11 | 1.935 | -0.759 | -1.284 |
H12 | 0.478 | -0.226 | 2.165 |
H13 | 0.473 | -1.770 | 1.284 |
H14 | 0.478 | -0.226 | -2.165 |
H15 | 0.473 | -1.770 | -1.284 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8649 | 1.5307 | 1.5286 | 1.5286 | 2.4342 | 2.1634 | 2.1845 | 2.1845 | 2.1681 | 2.1681 | 2.1791 | 2.1822 | 2.1791 | 2.1822 | S2 | 1.8649 | 2.7007 | 2.7827 | 2.7827 | 1.3563 | 3.7039 | 2.8799 | 2.8799 | 3.7699 | 3.7699 | 2.9538 | 3.0070 | 2.9538 | 3.0070 | C3 | 1.5307 | 2.7007 | 2.5153 | 2.5153 | 3.7219 | 1.0997 | 1.0982 | 1.0982 | 2.7779 | 2.7779 | 2.7576 | 3.4805 | 2.7576 | 3.4805 | C4 | 1.5286 | 2.7827 | 2.5153 | 2.5188 | 2.9134 | 2.7665 | 3.4803 | 2.7616 | 1.1013 | 2.7716 | 1.0971 | 1.0985 | 3.4799 | 2.7708 | C5 | 1.5286 | 2.7827 | 2.5153 | 2.5188 | 2.9134 | 2.7665 | 2.7616 | 3.4803 | 2.7716 | 1.1013 | 3.4799 | 2.7708 | 1.0971 | 1.0985 | H6 | 2.4342 | 1.3563 | 3.7219 | 2.9134 | 2.9134 | 4.5688 | 4.0145 | 4.0145 | 3.9257 | 3.9257 | 3.2639 | 2.6163 | 3.2639 | 2.6163 | H7 | 2.1634 | 3.7039 | 1.0997 | 2.7665 | 2.7665 | 4.5688 | 1.7788 | 1.7788 | 2.5738 | 2.5738 | 3.1121 | 3.7801 | 3.1121 | 3.7801 | H8 | 2.1845 | 2.8799 | 1.0982 | 3.4803 | 2.7616 | 4.0145 | 1.7788 | 1.7812 | 3.7885 | 3.1271 | 3.7693 | 4.3361 | 2.5485 | 3.7718 | H9 | 2.1845 | 2.8799 | 1.0982 | 2.7616 | 3.4803 | 4.0145 | 1.7788 | 1.7812 | 3.1271 | 3.7885 | 2.5485 | 3.7718 | 3.7693 | 4.3361 | H10 | 2.1681 | 3.7699 | 2.7779 | 1.1013 | 2.7716 | 3.9257 | 2.5738 | 3.7885 | 3.1271 | 2.5682 | 1.7836 | 1.7771 | 3.7817 | 3.1234 | H11 | 2.1681 | 3.7699 | 2.7779 | 2.7716 | 1.1013 | 3.9257 | 2.5738 | 3.1271 | 3.7885 | 2.5682 | 3.7817 | 3.1234 | 1.7836 | 1.7771 | H12 | 2.1791 | 2.9538 | 2.7576 | 1.0971 | 3.4799 | 3.2639 | 3.1121 | 3.7693 | 2.5485 | 1.7836 | 3.7817 | 1.7776 | 4.3299 | 3.7793 | H13 | 2.1822 | 3.0070 | 3.4805 | 1.0985 | 2.7708 | 2.6163 | 3.7801 | 4.3361 | 3.7718 | 1.7771 | 3.1234 | 1.7776 | 3.7793 | 2.5689 | H14 | 2.1791 | 2.9538 | 2.7576 | 3.4799 | 1.0971 | 3.2639 | 3.1121 | 2.5485 | 3.7693 | 3.7817 | 1.7836 | 4.3299 | 3.7793 | 1.7776 | H15 | 2.1822 | 3.0070 | 3.4805 | 2.7708 | 1.0985 | 2.6163 | 3.7801 | 3.7718 | 4.3361 | 3.1234 | 1.7771 | 3.7793 | 2.5689 | 1.7776 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.903 | C1 | C3 | H7 | 109.573 | |
C1 | C3 | H8 | 111.332 | C1 | C3 | H9 | 111.332 | |
C1 | C4 | H10 | 109.993 | C1 | C4 | H12 | 111.120 | |
C1 | C4 | H13 | 111.272 | C1 | C5 | H11 | 109.993 | |
C1 | C5 | H14 | 111.120 | C1 | C5 | H15 | 111.272 | |
S2 | C1 | C3 | 104.950 | S2 | C1 | C4 | 109.777 | |
S2 | C1 | C5 | 109.777 | C3 | C1 | C4 | 110.609 | |
C3 | C1 | C5 | 110.609 | C4 | C1 | C5 | 110.952 | |
H7 | C3 | H8 | 108.056 | H7 | C3 | H9 | 108.056 | |
H8 | C3 | H9 | 108.377 | H10 | C4 | H12 | 108.456 | |
H10 | C4 | H13 | 107.771 | H11 | C5 | H14 | 108.456 | |
H11 | C5 | H15 | 107.771 | H12 | C4 | H13 | 108.116 | |
H14 | C5 | H15 | 108.116 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -2.093 | |||
2 | S | 0.029 | |||
3 | C | 1.013 | |||
4 | C | 1.112 | |||
5 | C | 1.112 | |||
6 | H | 0.084 | |||
7 | H | -0.113 | |||
8 | H | -0.153 | |||
9 | H | -0.153 | |||
10 | H | -0.090 | |||
11 | H | -0.090 | |||
12 | H | -0.127 | |||
13 | H | -0.202 | |||
14 | H | -0.127 | |||
15 | H | -0.202 |
x | y | z | Total | |
---|---|---|---|---|
1.642 | -0.707 | 0.000 | 1.787 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.050 | 0.090 | 0.000 |
y | 0.090 | 10.532 | 0.000 |
z | 0.000 | 0.000 | 10.494 |
<r2> | 165.819 |
---|---|
(<r2>)1/2 | 12.877 |