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 | -556.543112 |
Energy at 298.15K | -556.553754 |
HF Energy | -556.543112 |
Nuclear repulsion energy | 242.950093 |
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' | 3084 | 3023 | 31.82 | |||
2 | A' | 3065 | 3005 | 32.91 | |||
3 | A' | 3052 | 2992 | 53.57 | |||
4 | A' | 2993 | 2935 | 28.58 | |||
5 | A' | 2981 | 2923 | 45.20 | |||
6 | A' | 2625 | 2574 | 31.26 | |||
7 | A' | 1516 | 1486 | 5.60 | |||
8 | A' | 1502 | 1472 | 7.07 | |||
9 | A' | 1488 | 1458 | 0.45 | |||
10 | A' | 1428 | 1400 | 0.23 | |||
11 | A' | 1397 | 1369 | 6.83 | |||
12 | A' | 1243 | 1219 | 1.52 | |||
13 | A' | 1182 | 1159 | 45.99 | |||
14 | A' | 1052 | 1032 | 1.65 | |||
15 | A' | 931 | 913 | 0.79 | |||
16 | A' | 869 | 852 | 3.72 | |||
17 | A' | 805 | 790 | 2.18 | |||
18 | A' | 564 | 553 | 6.85 | |||
19 | A' | 390 | 382 | 0.99 | |||
20 | A' | 361 | 354 | 0.82 | |||
21 | A' | 294 | 288 | 0.24 | |||
22 | A' | 278 | 273 | 0.82 | |||
23 | A" | 3082 | 3022 | 37.14 | |||
24 | A" | 3077 | 3016 | 5.32 | |||
25 | A" | 3046 | 2986 | 1.36 | |||
26 | A" | 2976 | 2918 | 23.05 | |||
27 | A" | 1504 | 1475 | 6.19 | |||
28 | A" | 1484 | 1455 | 0.40 | |||
29 | A" | 1477 | 1448 | 0.00 | |||
30 | A" | 1398 | 1370 | 5.29 | |||
31 | A" | 1230 | 1206 | 5.53 | |||
32 | A" | 1041 | 1021 | 0.03 | |||
33 | A" | 963 | 944 | 0.01 | |||
34 | A" | 923 | 905 | 0.19 | |||
35 | A" | 396 | 389 | 0.49 | |||
36 | A" | 297 | 291 | 2.98 | |||
37 | A" | 281 | 275 | 0.01 | |||
38 | A" | 251 | 246 | 7.56 | |||
39 | A" | 205 | 201 | 10.08 |
A | B | C |
---|---|---|
0.14797 | 0.09806 | 0.09716 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.357 | -0.008 | 0.000 |
S2 | -1.516 | 0.090 | 0.000 |
C3 | 0.840 | 1.453 | 0.000 |
C4 | 0.840 | -0.734 | 1.265 |
C5 | 0.840 | -0.734 | -1.265 |
H6 | -1.729 | -1.247 | 0.000 |
H7 | 1.940 | 1.474 | 0.000 |
H8 | 0.487 | 1.989 | -0.892 |
H9 | 0.487 | 1.989 | 0.892 |
H10 | 1.942 | -0.758 | 1.286 |
H11 | 1.942 | -0.758 | -1.286 |
H12 | 0.484 | -0.227 | 2.171 |
H13 | 0.481 | -1.774 | 1.287 |
H14 | 0.484 | -0.227 | -2.171 |
H15 | 0.481 | -1.774 | -1.287 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8754 | 1.5383 | 1.5363 | 1.5363 | 2.4268 | 2.1682 | 2.1911 | 2.1911 | 2.1740 | 2.1740 | 2.1859 | 2.1890 | 2.1859 | 2.1890 | S2 | 1.8754 | 2.7211 | 2.7977 | 2.7977 | 1.3547 | 3.7225 | 2.9005 | 2.9005 | 3.7849 | 3.7849 | 2.9685 | 3.0196 | 2.9685 | 3.0196 | C3 | 1.5383 | 2.7211 | 2.5266 | 2.5266 | 3.7270 | 1.1007 | 1.0992 | 1.0992 | 2.7847 | 2.7847 | 2.7684 | 3.4926 | 2.7684 | 3.4926 | C4 | 1.5363 | 2.7977 | 2.5266 | 2.5294 | 2.9087 | 2.7725 | 3.4921 | 2.7714 | 1.1025 | 2.7784 | 1.0980 | 1.1000 | 3.4913 | 2.7789 | C5 | 1.5363 | 2.7977 | 2.5266 | 2.5294 | 2.9087 | 2.7725 | 2.7714 | 3.4921 | 2.7784 | 1.1025 | 3.4913 | 2.7789 | 1.0980 | 1.1000 | H6 | 2.4268 | 1.3547 | 3.7270 | 2.9087 | 2.9087 | 4.5682 | 4.0228 | 4.0228 | 3.9201 | 3.9201 | 3.2635 | 2.6109 | 3.2635 | 2.6109 | H7 | 2.1682 | 3.7225 | 1.1007 | 2.7725 | 2.7725 | 4.5682 | 1.7815 | 1.7815 | 2.5754 | 2.5754 | 3.1192 | 3.7861 | 3.1192 | 3.7861 | H8 | 2.1911 | 2.9005 | 1.0992 | 3.4921 | 2.7714 | 4.0228 | 1.7815 | 1.7847 | 3.7954 | 3.1331 | 3.7813 | 4.3487 | 2.5589 | 3.7837 | H9 | 2.1911 | 2.9005 | 1.0992 | 2.7714 | 3.4921 | 4.0228 | 1.7815 | 1.7847 | 3.1331 | 3.7954 | 2.5589 | 3.7837 | 3.7813 | 4.3487 | H10 | 2.1740 | 3.7849 | 2.7847 | 1.1025 | 2.7784 | 3.9201 | 2.5754 | 3.7954 | 3.1331 | 2.5713 | 1.7865 | 1.7796 | 3.7891 | 3.1284 | H11 | 2.1740 | 3.7849 | 2.7847 | 2.7784 | 1.1025 | 3.9201 | 2.5754 | 3.1331 | 3.7954 | 2.5713 | 3.7891 | 3.1284 | 1.7865 | 1.7796 | H12 | 2.1859 | 2.9685 | 2.7684 | 1.0980 | 3.4913 | 3.2635 | 3.1192 | 3.7813 | 2.5589 | 1.7865 | 3.7891 | 1.7814 | 4.3424 | 3.7885 | H13 | 2.1890 | 3.0196 | 3.4926 | 1.1000 | 2.7789 | 2.6109 | 3.7861 | 4.3487 | 3.7837 | 1.7796 | 3.1284 | 1.7814 | 3.7885 | 2.5745 | H14 | 2.1859 | 2.9685 | 2.7684 | 3.4913 | 1.0980 | 3.2635 | 3.1192 | 2.5589 | 3.7813 | 3.7891 | 1.7865 | 4.3424 | 3.7885 | 1.7814 | H15 | 2.1890 | 3.0196 | 3.4926 | 2.7789 | 1.1000 | 2.6109 | 3.7861 | 3.7837 | 4.3487 | 3.1284 | 1.7796 | 3.7885 | 2.5745 | 1.7814 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.062 | C1 | C3 | H7 | 109.364 | |
C1 | C3 | H8 | 111.260 | C1 | C3 | H9 | 111.260 | |
C1 | C4 | H10 | 109.851 | C1 | C4 | H12 | 111.063 | |
C1 | C4 | H13 | 111.184 | C1 | C5 | H11 | 109.851 | |
C1 | C5 | H14 | 111.063 | C1 | C5 | H15 | 111.184 | |
S2 | C1 | C3 | 105.282 | S2 | C1 | C4 | 109.776 | |
S2 | C1 | C5 | 109.776 | C3 | C1 | C4 | 110.523 | |
C3 | C1 | C5 | 110.523 | C4 | C1 | C5 | 110.817 | |
H7 | C3 | H8 | 108.150 | H7 | C3 | H9 | 108.150 | |
H8 | C3 | H9 | 108.554 | H10 | C4 | H12 | 108.559 | |
H10 | C4 | H13 | 107.802 | H11 | C5 | H14 | 108.559 | |
H11 | C5 | H15 | 107.802 | H12 | C4 | H13 | 108.281 | |
H14 | C5 | H15 | 108.281 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.072 | |||
2 | S | -0.099 | |||
3 | C | -0.456 | |||
4 | C | -0.435 | |||
5 | C | -0.435 | |||
6 | H | 0.088 | |||
7 | H | 0.154 | |||
8 | H | 0.165 | |||
9 | H | 0.165 | |||
10 | H | 0.148 | |||
11 | H | 0.148 | |||
12 | H | 0.167 | |||
13 | H | 0.148 | |||
14 | H | 0.167 | |||
15 | H | 0.148 |
x | y | z | Total | |
---|---|---|---|---|
1.653 | -0.819 | 0.000 | 1.845 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.194 | 0.114 | 0.000 |
y | 0.114 | 8.663 | 0.000 |
z | 0.000 | 0.000 | 8.011 |
<r2> | 166.671 |
---|---|
(<r2>)1/2 | 12.910 |