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 | -232.386324 |
Energy at 298.15K | -232.397412 |
Nuclear repulsion energy | 195.281075 |
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 | 3132 | 3013 | 35.82 | |||
2 | A | 3129 | 3010 | 15.14 | |||
3 | A | 3126 | 3007 | 22.19 | |||
4 | A | 3122 | 3003 | 63.67 | |||
5 | A | 3113 | 2995 | 0.02 | |||
6 | A | 3070 | 2954 | 8.97 | |||
7 | A | 3059 | 2943 | 73.48 | |||
8 | A | 3058 | 2942 | 10.17 | |||
9 | A | 3050 | 2934 | 3.90 | |||
10 | A | 3014 | 2899 | 37.31 | |||
11 | A | 1584 | 1524 | 17.15 | |||
12 | A | 1572 | 1512 | 2.46 | |||
13 | A | 1564 | 1505 | 1.96 | |||
14 | A | 1563 | 1503 | 9.74 | |||
15 | A | 1550 | 1491 | 0.00 | |||
16 | A | 1546 | 1488 | 4.01 | |||
17 | A | 1504 | 1447 | 0.69 | |||
18 | A | 1456 | 1401 | 10.26 | |||
19 | A | 1443 | 1388 | 13.52 | |||
20 | A | 1393 | 1340 | 10.13 | |||
21 | A | 1389 | 1337 | 8.47 | |||
22 | A | 1228 | 1181 | 1.66 | |||
23 | A | 1203 | 1157 | 74.41 | |||
24 | A | 1185 | 1140 | 30.42 | |||
25 | A | 1160 | 1116 | 0.33 | |||
26 | A | 1142 | 1099 | 21.55 | |||
27 | A | 1029 | 990 | 48.46 | |||
28 | A | 974 | 937 | 2.13 | |||
29 | A | 938 | 902 | 0.16 | |||
30 | A | 885 | 851 | 6.73 | |||
31 | A | 761 | 733 | 5.61 | |||
32 | A | 543 | 522 | 2.86 | |||
33 | A | 391 | 376 | 10.67 | |||
34 | A | 368 | 354 | 1.68 | |||
35 | A | 295 | 284 | 1.02 | |||
36 | A | 245 | 236 | 1.80 | |||
37 | A | 240 | 231 | 0.05 | |||
38 | A | 188 | 181 | 1.87 | |||
39 | A | 77 | 74 | 4.29 |
A | B | C |
---|---|---|
0.20993 | 0.13466 | 0.10624 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.736 | -0.000 | 0.425 |
H2 | 1.597 | -0.890 | 1.053 |
H3 | 2.758 | -0.001 | 0.038 |
H4 | 1.598 | 0.892 | 1.051 |
O5 | 0.880 | -0.001 | -0.754 |
C6 | -1.020 | -1.275 | 0.256 |
H7 | -2.114 | -1.329 | 0.262 |
H8 | -0.623 | -2.157 | -0.256 |
H9 | -0.674 | -1.284 | 1.295 |
C10 | -1.018 | 1.275 | 0.255 |
H11 | -2.112 | 1.332 | 0.260 |
H12 | -0.674 | 1.284 | 1.295 |
H13 | -0.620 | 2.157 | -0.256 |
C14 | -0.562 | 0.000 | -0.475 |
H15 | -0.994 | 0.000 | -1.481 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0982 | 1.0927 | 1.0982 | 1.4562 | 3.0405 | 4.0755 | 3.2683 | 2.8658 | 3.0398 | 4.0753 | 2.8660 | 3.2662 | 2.4677 | 3.3292 | H2 | 1.0982 | 1.7798 | 1.7822 | 2.1372 | 2.7618 | 3.8190 | 2.8715 | 2.3174 | 3.4879 | 4.3959 | 3.1535 | 3.9895 | 2.7905 | 3.7317 | H3 | 1.0927 | 1.7798 | 1.7798 | 2.0375 | 3.9921 | 5.0540 | 4.0208 | 3.8733 | 3.9919 | 5.0539 | 3.8742 | 4.0195 | 3.3592 | 4.0475 | H4 | 1.0982 | 1.7822 | 1.7798 | 2.1372 | 3.4895 | 4.3967 | 3.9922 | 3.1552 | 2.7613 | 3.8190 | 2.3186 | 2.8685 | 2.7907 | 3.7314 | O5 | 1.4562 | 2.1372 | 2.0375 | 2.1372 | 2.5004 | 3.4292 | 2.6758 | 2.8743 | 2.5005 | 3.4292 | 2.8751 | 2.6754 | 1.4692 | 2.0105 | C6 | 3.0405 | 2.7618 | 3.9921 | 3.4895 | 2.5004 | 1.0953 | 1.0943 | 1.0955 | 2.5501 | 2.8263 | 2.7834 | 3.4928 | 1.5389 | 2.1550 | H7 | 4.0755 | 3.8190 | 5.0540 | 4.3967 | 3.4292 | 1.0953 | 1.7814 | 1.7728 | 2.8256 | 2.6612 | 3.1576 | 3.8281 | 2.1718 | 2.4616 | H8 | 3.2683 | 2.8715 | 4.0208 | 3.9922 | 2.6758 | 1.0943 | 1.7814 | 1.7806 | 3.4929 | 3.8283 | 3.7750 | 4.3146 | 2.1692 | 2.5087 | H9 | 2.8658 | 2.3174 | 3.8733 | 3.1552 | 2.8743 | 1.0955 | 1.7728 | 1.7806 | 2.7840 | 3.1596 | 2.5681 | 3.7751 | 2.1897 | 3.0760 | C10 | 3.0398 | 3.4879 | 3.9919 | 2.7613 | 2.5005 | 2.5501 | 2.8256 | 3.4929 | 2.7840 | 1.0953 | 1.0954 | 1.0943 | 1.5388 | 2.1550 | H11 | 4.0753 | 4.3959 | 5.0539 | 3.8190 | 3.4292 | 2.8263 | 2.6612 | 3.8283 | 3.1596 | 1.0953 | 1.7728 | 1.7813 | 2.1717 | 2.4611 | H12 | 2.8660 | 3.1535 | 3.8742 | 2.3186 | 2.8751 | 2.7834 | 3.1576 | 3.7750 | 2.5681 | 1.0954 | 1.7728 | 1.7807 | 2.1897 | 3.0760 | H13 | 3.2662 | 3.9895 | 4.0195 | 2.8685 | 2.6754 | 3.4928 | 3.8281 | 4.3146 | 3.7751 | 1.0943 | 1.7813 | 1.7807 | 2.1692 | 2.5092 | C14 | 2.4677 | 2.7905 | 3.3592 | 2.7907 | 1.4692 | 1.5389 | 2.1718 | 2.1692 | 2.1897 | 1.5388 | 2.1717 | 2.1897 | 2.1692 | 1.0953 | H15 | 3.3292 | 3.7317 | 4.0475 | 3.7314 | 2.0105 | 2.1550 | 2.4616 | 2.5087 | 3.0760 | 2.1550 | 2.4611 | 3.0760 | 2.5092 | 1.0953 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 115.024 | H2 | C1 | H3 | 108.650 | |
H2 | C1 | H4 | 108.466 | H2 | C1 | O5 | 112.828 | |
H3 | C1 | H4 | 108.651 | H3 | C1 | O5 | 105.244 | |
H4 | C1 | O5 | 112.825 | O5 | C14 | C6 | 112.430 | |
O5 | C14 | C10 | 112.438 | O5 | C14 | H15 | 102.265 | |
C6 | C14 | C10 | 111.904 | C6 | C14 | H15 | 108.617 | |
H7 | C6 | H8 | 108.891 | H7 | C6 | H9 | 108.038 | |
H7 | C6 | C14 | 109.922 | H8 | C6 | H9 | 108.815 | |
H8 | C6 | C14 | 109.786 | H9 | C6 | C14 | 111.334 | |
C10 | C14 | H15 | 108.620 | H11 | C10 | H12 | 108.036 | |
H11 | C10 | H13 | 108.884 | H11 | C10 | C14 | 109.922 | |
H12 | C10 | H13 | 108.822 | H12 | C10 | C14 | 111.339 | |
H13 | C10 | C14 | 109.783 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.321 | |||
2 | H | 0.175 | |||
3 | H | 0.204 | |||
4 | H | 0.175 | |||
5 | O | -0.479 | |||
6 | C | -0.567 | |||
7 | H | 0.188 | |||
8 | H | 0.203 | |||
9 | H | 0.186 | |||
10 | C | -0.567 | |||
11 | H | 0.188 | |||
12 | H | 0.186 | |||
13 | H | 0.203 | |||
14 | C | 0.019 | |||
15 | H | 0.208 |
x | y | z | Total | |
---|---|---|---|---|
-0.605 | 0.002 | 1.362 | 1.490 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.475 | 0.000 | 0.291 |
y | 0.000 | 6.358 | 0.000 |
z | 0.291 | 0.000 | 5.903 |
<r2> | 136.420 |
---|---|
(<r2>)1/2 | 11.680 |