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 | -553.861994 |
Energy at 298.15K | -553.873004 |
HF Energy | -553.861994 |
Nuclear repulsion energy | 244.936963 |
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' | 3165 | 3028 | 18.87 | |||
2 | A' | 3151 | 3015 | 18.39 | |||
3 | A' | 3139 | 3003 | 35.07 | |||
4 | A' | 3073 | 2940 | 14.03 | |||
5 | A' | 3066 | 2933 | 25.38 | |||
6 | A' | 2748 | 2629 | 15.59 | |||
7 | A' | 1572 | 1504 | 13.82 | |||
8 | A' | 1559 | 1491 | 15.00 | |||
9 | A' | 1545 | 1478 | 1.10 | |||
10 | A' | 1472 | 1409 | 3.95 | |||
11 | A' | 1445 | 1382 | 24.45 | |||
12 | A' | 1281 | 1225 | 1.31 | |||
13 | A' | 1236 | 1182 | 47.89 | |||
14 | A' | 1093 | 1046 | 2.47 | |||
15 | A' | 969 | 927 | 3.92 | |||
16 | A' | 921 | 881 | 3.71 | |||
17 | A' | 836 | 800 | 1.31 | |||
18 | A' | 596 | 570 | 4.80 | |||
19 | A' | 384 | 367 | 1.08 | |||
20 | A' | 364 | 348 | 0.24 | |||
21 | A' | 298 | 285 | 0.50 | |||
22 | A' | 283 | 270 | 0.73 | |||
23 | A" | 3163 | 3026 | 17.62 | |||
24 | A" | 3157 | 3021 | 5.93 | |||
25 | A" | 3134 | 2999 | 0.45 | |||
26 | A" | 3062 | 2930 | 13.17 | |||
27 | A" | 1561 | 1494 | 12.62 | |||
28 | A" | 1542 | 1476 | 0.81 | |||
29 | A" | 1534 | 1468 | 0.01 | |||
30 | A" | 1447 | 1384 | 20.94 | |||
31 | A" | 1268 | 1213 | 6.72 | |||
32 | A" | 1079 | 1032 | 0.01 | |||
33 | A" | 1007 | 963 | 0.02 | |||
34 | A" | 958 | 917 | 1.06 | |||
35 | A" | 399 | 381 | 6.43 | |||
36 | A" | 371 | 355 | 16.76 | |||
37 | A" | 299 | 286 | 0.11 | |||
38 | A" | 285 | 273 | 0.00 | |||
39 | A" | 245 | 234 | 0.29 |
A | B | C |
---|---|---|
0.15002 | 0.09981 | 0.09897 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.340 | -0.008 | 0.000 |
S2 | -1.500 | 0.087 | 0.000 |
C3 | 0.834 | 1.445 | 0.000 |
C4 | 0.834 | -0.728 | 1.258 |
C5 | 0.834 | -0.728 | -1.258 |
H6 | -1.705 | -1.241 | 0.000 |
H7 | 1.928 | 1.450 | 0.000 |
H8 | 0.481 | 1.973 | -0.890 |
H9 | 0.481 | 1.973 | 0.890 |
H10 | 1.929 | -0.737 | 1.268 |
H11 | 1.929 | -0.737 | -1.268 |
H12 | 0.473 | -0.220 | 2.155 |
H13 | 0.480 | -1.763 | 1.276 |
H14 | 0.473 | -0.220 | -2.155 |
H15 | 0.480 | -1.763 | -1.276 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8420 | 1.5349 | 1.5313 | 1.5313 | 2.3877 | 2.1557 | 2.1766 | 2.1766 | 2.1601 | 2.1601 | 2.1693 | 2.1743 | 2.1693 | 2.1743 | S2 | 1.8420 | 2.6997 | 2.7735 | 2.7735 | 1.3442 | 3.6883 | 2.8759 | 2.8759 | 3.7477 | 3.7477 | 2.9375 | 2.9954 | 2.9375 | 2.9954 | C3 | 1.5349 | 2.6997 | 2.5110 | 2.5110 | 3.6960 | 1.0941 | 1.0931 | 1.0931 | 2.7516 | 2.7516 | 2.7470 | 3.4707 | 2.7470 | 3.4707 | C4 | 1.5313 | 2.7735 | 2.5110 | 2.5162 | 2.8793 | 2.7427 | 3.4690 | 2.7491 | 1.0955 | 2.7538 | 1.0920 | 1.0938 | 3.4694 | 2.7602 | C5 | 1.5313 | 2.7735 | 2.5110 | 2.5162 | 2.8793 | 2.7427 | 2.7491 | 3.4690 | 2.7538 | 1.0955 | 3.4694 | 2.7602 | 1.0920 | 1.0938 | H6 | 2.3877 | 1.3442 | 3.6960 | 2.8793 | 2.8793 | 4.5207 | 3.9876 | 3.9876 | 3.8818 | 3.8818 | 3.2294 | 2.5837 | 3.2294 | 2.5837 | H7 | 2.1557 | 3.6883 | 1.0941 | 2.7427 | 2.7427 | 4.5207 | 1.7774 | 1.7774 | 2.5281 | 2.5281 | 3.0899 | 3.7477 | 3.0899 | 3.7477 | H8 | 2.1766 | 2.8759 | 1.0931 | 3.4690 | 2.7491 | 3.9876 | 1.7774 | 1.7792 | 3.7552 | 3.0964 | 3.7522 | 4.3186 | 2.5321 | 3.7562 | H9 | 2.1766 | 2.8759 | 1.0931 | 2.7491 | 3.4690 | 3.9876 | 1.7774 | 1.7792 | 3.0964 | 3.7552 | 2.5321 | 3.7562 | 3.7522 | 4.3186 | H10 | 2.1601 | 3.7477 | 2.7516 | 1.0955 | 2.7538 | 3.8818 | 2.5281 | 3.7552 | 3.0964 | 2.5368 | 1.7815 | 1.7753 | 3.7559 | 3.1027 | H11 | 2.1601 | 3.7477 | 2.7516 | 2.7538 | 1.0955 | 3.8818 | 2.5281 | 3.0964 | 3.7552 | 2.5368 | 3.7559 | 3.1027 | 1.7815 | 1.7753 | H12 | 2.1693 | 2.9375 | 2.7470 | 1.0920 | 3.4694 | 3.2294 | 3.0899 | 3.7522 | 2.5321 | 1.7815 | 3.7559 | 1.7756 | 4.3097 | 3.7621 | H13 | 2.1743 | 2.9954 | 3.4707 | 1.0938 | 2.7602 | 2.5837 | 3.7477 | 4.3186 | 3.7562 | 1.7753 | 3.1027 | 1.7756 | 3.7621 | 2.5524 | H14 | 2.1693 | 2.9375 | 2.7470 | 3.4694 | 1.0920 | 3.2294 | 3.0899 | 2.5321 | 3.7522 | 3.7559 | 1.7815 | 4.3097 | 3.7621 | 1.7756 | H15 | 2.1743 | 2.9954 | 3.4707 | 2.7602 | 1.0938 | 2.5837 | 3.7477 | 3.7562 | 4.3186 | 3.1027 | 1.7753 | 3.7621 | 2.5524 | 1.7756 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.808 | C1 | C3 | H7 | 109.009 | |
C1 | C3 | H8 | 110.709 | C1 | C3 | H9 | 110.709 | |
C1 | C4 | H10 | 109.521 | C1 | C4 | H12 | 110.454 | |
C1 | C4 | H13 | 110.742 | C1 | C5 | H11 | 109.521 | |
C1 | C5 | H14 | 110.454 | C1 | C5 | H15 | 110.742 | |
S2 | C1 | C3 | 105.796 | S2 | C1 | C4 | 110.271 | |
S2 | C1 | C5 | 110.271 | C3 | C1 | C4 | 109.956 | |
C3 | C1 | C5 | 109.956 | C4 | C1 | C5 | 110.489 | |
H7 | C3 | H8 | 108.713 | H7 | C3 | H9 | 108.713 | |
H8 | C3 | H9 | 108.941 | H10 | C4 | H12 | 109.057 | |
H10 | C4 | H13 | 108.364 | H11 | C5 | H14 | 109.057 | |
H11 | C5 | H15 | 108.364 | H12 | C4 | H13 | 108.655 | |
H14 | C5 | H15 | 108.655 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.351 | |||
2 | S | -0.042 | |||
3 | C | -0.567 | |||
4 | C | -0.551 | |||
5 | C | -0.551 | |||
6 | H | 0.125 | |||
7 | H | 0.215 | |||
8 | H | 0.223 | |||
9 | H | 0.223 | |||
10 | H | 0.208 | |||
11 | H | 0.208 | |||
12 | H | 0.225 | |||
13 | H | 0.206 | |||
14 | H | 0.225 | |||
15 | H | 0.206 |
x | y | z | Total | |
---|---|---|---|---|
1.658 | -0.849 | 0.000 | 1.863 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.288 | 0.156 | 0.000 |
y | 0.156 | 8.024 | 0.000 |
z | 0.000 | 0.000 | 7.215 |
<r2> | 164.304 |
---|---|
(<r2>)1/2 | 12.818 |