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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -385.942055 |
Energy at 298.15K | -385.955619 |
HF Energy | -385.942055 |
Nuclear repulsion energy | 367.958773 |
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 | 3595 | 3558 | 16.56 | |||
2 | A | 3036 | 3004 | 44.12 | |||
3 | A | 3029 | 2997 | 82.49 | |||
4 | A | 3018 | 2987 | 37.21 | |||
5 | A | 2993 | 2962 | 2.91 | |||
6 | A | 2984 | 2953 | 17.11 | |||
7 | A | 2977 | 2946 | 48.71 | |||
8 | A | 2966 | 2935 | 2.45 | |||
9 | A | 2962 | 2931 | 43.85 | |||
10 | A | 2957 | 2926 | 5.13 | |||
11 | A | 2951 | 2921 | 32.25 | |||
12 | A | 2933 | 2903 | 15.04 | |||
13 | A | 1774 | 1756 | 240.05 | |||
14 | A | 1478 | 1463 | 10.51 | |||
15 | A | 1470 | 1454 | 9.75 | |||
16 | A | 1467 | 1452 | 4.51 | |||
17 | A | 1454 | 1439 | 0.67 | |||
18 | A | 1448 | 1433 | 0.32 | |||
19 | A | 1424 | 1409 | 16.44 | |||
20 | A | 1381 | 1367 | 26.88 | |||
21 | A | 1375 | 1361 | 18.10 | |||
22 | A | 1363 | 1349 | 3.76 | |||
23 | A | 1325 | 1311 | 19.07 | |||
24 | A | 1310 | 1296 | 0.82 | |||
25 | A | 1303 | 1289 | 0.06 | |||
26 | A | 1279 | 1266 | 3.17 | |||
27 | A | 1264 | 1251 | 0.06 | |||
28 | A | 1229 | 1217 | 25.75 | |||
29 | A | 1193 | 1181 | 0.02 | |||
30 | A | 1129 | 1117 | 150.55 | |||
31 | A | 1107 | 1095 | 0.79 | |||
32 | A | 1092 | 1081 | 102.14 | |||
33 | A | 1055 | 1044 | 7.70 | |||
34 | A | 1048 | 1037 | 10.11 | |||
35 | A | 1004 | 994 | 18.27 | |||
36 | A | 953 | 943 | 0.21 | |||
37 | A | 899 | 890 | 5.92 | |||
38 | A | 852 | 843 | 3.06 | |||
39 | A | 834 | 826 | 6.62 | |||
40 | A | 745 | 737 | 5.40 | |||
41 | A | 712 | 705 | 17.59 | |||
42 | A | 675 | 668 | 83.77 | |||
43 | A | 618 | 611 | 24.39 | |||
44 | A | 514 | 509 | 20.44 | |||
45 | A | 495 | 490 | 22.88 | |||
46 | A | 394 | 390 | 0.82 | |||
47 | A | 298 | 295 | 1.74 | |||
48 | A | 241 | 239 | 0.00 | |||
49 | A | 219 | 217 | 1.89 | |||
50 | A | 138 | 136 | 0.02 | |||
51 | A | 118 | 116 | 0.19 | |||
52 | A | 95 | 94 | 0.86 | |||
53 | A | 60 | 59 | 0.02 | |||
54 | A | 38 | 38 | 0.23 |
A | B | C |
---|---|---|
0.24399 | 0.02147 | 0.02010 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.083 | -0.217 | 0.000 |
C2 | 2.743 | 0.522 | -0.000 |
C3 | 1.532 | -0.418 | 0.000 |
C4 | 0.190 | 0.321 | -0.000 |
C5 | -1.008 | -0.628 | 0.000 |
C6 | -2.341 | 0.088 | -0.000 |
O7 | -3.378 | -0.801 | 0.000 |
O8 | -2.513 | 1.291 | -0.000 |
H9 | 4.933 | 0.483 | -0.000 |
H10 | 4.186 | -0.862 | 0.888 |
H11 | 4.186 | -0.863 | -0.888 |
H12 | 2.686 | 1.187 | -0.881 |
H13 | 2.686 | 1.187 | 0.881 |
H14 | 1.588 | -1.085 | 0.882 |
H15 | 1.588 | -1.085 | -0.882 |
H16 | 0.125 | 0.986 | -0.878 |
H17 | 0.125 | 0.986 | 0.878 |
H18 | -0.987 | -1.301 | 0.876 |
H19 | -0.987 | -1.302 | -0.875 |
H20 | -4.193 | -0.258 | -0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5306 | 2.5587 | 3.9297 | 5.1072 | 6.4307 | 7.4832 | 6.7663 | 1.1012 | 1.1025 | 1.1025 | 2.1679 | 2.1679 | 2.7843 | 2.7843 | 4.2285 | 4.2285 | 5.2582 | 5.2582 | 8.2755 | C2 | 1.5306 | 1.5329 | 2.5605 | 3.9228 | 5.1017 | 6.2615 | 5.3118 | 2.1903 | 2.1882 | 2.1882 | 1.1053 | 1.1053 | 2.1661 | 2.1661 | 2.7993 | 2.7993 | 4.2431 | 4.2432 | 6.9790 | C3 | 2.5587 | 1.5329 | 1.5319 | 2.5485 | 3.9056 | 4.9244 | 4.3916 | 3.5180 | 2.8336 | 2.8336 | 2.1643 | 2.1643 | 1.1069 | 1.1069 | 2.1729 | 2.1729 | 2.8095 | 2.8096 | 5.7269 | C4 | 3.9297 | 2.5605 | 1.5319 | 1.5279 | 2.5413 | 3.7397 | 2.8723 | 4.7453 | 4.2609 | 4.2609 | 2.7849 | 2.7849 | 2.1698 | 2.1698 | 1.1035 | 1.1035 | 2.1872 | 2.1872 | 4.4207 | C5 | 5.1072 | 3.9228 | 2.5485 | 1.5279 | 1.5129 | 2.3760 | 2.4390 | 6.0434 | 5.2744 | 5.2744 | 4.2086 | 4.2086 | 2.7797 | 2.7797 | 2.1587 | 2.1586 | 1.1048 | 1.1048 | 3.2062 | C6 | 6.4307 | 5.1017 | 3.9056 | 2.5413 | 1.5129 | 1.3660 | 1.2153 | 7.2838 | 6.6549 | 6.6549 | 5.2199 | 5.2199 | 4.1941 | 4.1941 | 2.7673 | 2.7673 | 2.1281 | 2.1281 | 1.8841 | O7 | 7.4832 | 6.2615 | 4.9244 | 3.7397 | 2.3760 | 1.3660 | 2.2637 | 8.4087 | 7.6157 | 7.6157 | 6.4414 | 6.4414 | 5.0516 | 5.0516 | 4.0292 | 4.0293 | 2.5942 | 2.5942 | 0.9794 | O8 | 6.7663 | 5.3118 | 4.3916 | 2.8723 | 2.4390 | 1.2153 | 2.2637 | 7.4895 | 7.0926 | 7.0927 | 5.2742 | 5.2741 | 4.8214 | 4.8215 | 2.7976 | 2.7974 | 3.1331 | 3.1332 | 2.2847 | H9 | 1.1012 | 2.1903 | 3.5180 | 4.7453 | 6.0434 | 7.2838 | 8.4087 | 7.4895 | 1.7766 | 1.7766 | 2.5139 | 2.5139 | 3.7973 | 3.7973 | 4.9125 | 4.9125 | 6.2447 | 6.2447 | 9.1552 | H10 | 1.1025 | 2.1882 | 2.8336 | 4.2609 | 5.2744 | 6.6549 | 7.6157 | 7.0926 | 1.7766 | 1.7762 | 3.0952 | 2.5397 | 2.6071 | 3.1512 | 4.7983 | 4.4615 | 5.1919 | 5.4833 | 8.4472 | H11 | 1.1025 | 2.1882 | 2.8336 | 4.2609 | 5.2744 | 6.6549 | 7.6157 | 7.0927 | 1.7766 | 1.7762 | 2.5398 | 3.0952 | 3.1512 | 2.6071 | 4.4615 | 4.7983 | 5.4832 | 5.1919 | 8.4472 | H12 | 2.1679 | 1.1053 | 2.1643 | 2.7849 | 4.2086 | 5.2199 | 6.4414 | 5.2742 | 2.5139 | 3.0952 | 2.5398 | 1.7621 | 3.0778 | 2.5229 | 2.5682 | 3.1128 | 4.7717 | 4.4367 | 7.0835 | H13 | 2.1679 | 1.1053 | 2.1643 | 2.7849 | 4.2086 | 5.2199 | 6.4414 | 5.2741 | 2.5139 | 2.5397 | 3.0952 | 1.7621 | 2.5229 | 3.0778 | 3.1128 | 2.5682 | 4.4367 | 4.7717 | 7.0835 | H14 | 2.7843 | 2.1661 | 1.1069 | 2.1698 | 2.7797 | 4.1941 | 5.0516 | 4.8214 | 3.7973 | 2.6071 | 3.1512 | 3.0778 | 2.5229 | 1.7638 | 3.0864 | 2.5355 | 2.5848 | 3.1256 | 5.9061 | H15 | 2.7843 | 2.1661 | 1.1069 | 2.1698 | 2.7797 | 4.1941 | 5.0516 | 4.8215 | 3.7973 | 3.1512 | 2.6071 | 2.5229 | 3.0778 | 1.7638 | 2.5355 | 3.0864 | 3.1256 | 2.5849 | 5.9061 | H16 | 4.2285 | 2.7993 | 2.1729 | 1.1035 | 2.1587 | 2.7673 | 4.0292 | 2.7976 | 4.9125 | 4.7983 | 4.4615 | 2.5682 | 3.1128 | 3.0864 | 2.5355 | 1.7556 | 3.0895 | 2.5439 | 4.5786 | H17 | 4.2285 | 2.7993 | 2.1729 | 1.1035 | 2.1586 | 2.7673 | 4.0293 | 2.7974 | 4.9125 | 4.4615 | 4.7983 | 3.1128 | 2.5682 | 2.5355 | 3.0864 | 1.7556 | 2.5439 | 3.0895 | 4.5786 | H18 | 5.2582 | 4.2431 | 2.8095 | 2.1872 | 1.1048 | 2.1281 | 2.5942 | 3.1331 | 6.2447 | 5.1919 | 5.4832 | 4.7717 | 4.4367 | 2.5848 | 3.1256 | 3.0895 | 2.5439 | 1.7508 | 3.4827 | H19 | 5.2582 | 4.2432 | 2.8096 | 2.1872 | 1.1048 | 2.1281 | 2.5942 | 3.1332 | 6.2447 | 5.4833 | 5.1919 | 4.4367 | 4.7717 | 3.1256 | 2.5849 | 2.5439 | 3.0895 | 1.7508 | 3.4827 | H20 | 8.2755 | 6.9790 | 5.7269 | 4.4207 | 3.2062 | 1.8841 | 0.9794 | 2.2847 | 9.1552 | 8.4472 | 8.4472 | 7.0835 | 7.0835 | 5.9061 | 5.9061 | 4.5786 | 4.5786 | 3.4827 | 3.4827 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.281 | C1 | C2 | H12 | 109.612 | |
C1 | C2 | H13 | 109.612 | C2 | C1 | H9 | 111.622 | |
C2 | C1 | H10 | 111.379 | C2 | C1 | H11 | 111.379 | |
C2 | C3 | C4 | 113.328 | C2 | C3 | H14 | 109.216 | |
C2 | C3 | H15 | 109.216 | C3 | C2 | H12 | 109.171 | |
C3 | C2 | H13 | 109.171 | C3 | C4 | C5 | 112.795 | |
C3 | C4 | H16 | 110.012 | C3 | C4 | H17 | 110.012 | |
C4 | C3 | H14 | 109.575 | C4 | C3 | H15 | 109.575 | |
C4 | C5 | C6 | 113.380 | C4 | C5 | H18 | 111.342 | |
C4 | C5 | H19 | 111.342 | C5 | C4 | H16 | 109.175 | |
C5 | C4 | H17 | 109.175 | C5 | C6 | O7 | 111.137 | |
C5 | C6 | O8 | 126.418 | C6 | C5 | H18 | 107.755 | |
C6 | C5 | H19 | 107.756 | C6 | O7 | H20 | 105.709 | |
O7 | C6 | O8 | 122.446 | H9 | C1 | H10 | 107.454 | |
H9 | C1 | H11 | 107.454 | H10 | C1 | H11 | 107.325 | |
H12 | C2 | H13 | 105.713 | H14 | C3 | H15 | 105.644 | |
H16 | C4 | H17 | 105.402 | H18 | C5 | H19 | 104.818 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.637 | |||
2 | C | -0.417 | |||
3 | C | -0.411 | |||
4 | C | -0.419 | |||
5 | C | -0.530 | |||
6 | C | 0.396 | |||
7 | O | -0.473 | |||
8 | O | -0.298 | |||
9 | H | 0.217 | |||
10 | H | 0.212 | |||
11 | H | 0.212 | |||
12 | H | 0.210 | |||
13 | H | 0.210 | |||
14 | H | 0.205 | |||
15 | H | 0.205 | |||
16 | H | 0.223 | |||
17 | H | 0.223 | |||
18 | H | 0.246 | |||
19 | H | 0.246 | |||
20 | H | 0.378 |
x | y | z | Total | |
---|---|---|---|---|
0.152 | -1.268 | 0.000 | 1.277 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.434 | 0.065 | 0.000 |
y | 0.065 | 10.895 | -0.000 |
z | 0.000 | -0.000 | 8.878 |
<r2> | 514.594 |
---|---|
(<r2>)1/2 | 22.685 |