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 | -230.712980 |
Energy at 298.15K | -230.723736 |
HF Energy | -230.712980 |
Nuclear repulsion energy | 182.722045 |
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' | 3830 | 3830 | 34.78 | |||
2 | A' | 3554 | 3554 | 0.52 | |||
3 | A' | 3424 | 3424 | 2.30 | |||
4 | A' | 3414 | 3414 | 1.31 | |||
5 | A' | 3383 | 3383 | 1.16 | |||
6 | A' | 3324 | 3324 | 10.00 | |||
7 | A' | 1716 | 1716 | 1.47 | |||
8 | A' | 1711 | 1711 | 2.10 | |||
9 | A' | 1694 | 1694 | 0.41 | |||
10 | A' | 1683 | 1683 | 0.90 | |||
11 | A' | 1641 | 1641 | 7.04 | |||
12 | A' | 1598 | 1598 | 0.11 | |||
13 | A' | 1560 | 1560 | 3.66 | |||
14 | A' | 1468 | 1468 | 3.47 | |||
15 | A' | 1370 | 1370 | 25.15 | |||
16 | A' | 1236 | 1236 | 1.40 | |||
17 | A' | 1199 | 1199 | 4.59 | |||
18 | A' | 1171 | 1171 | 1.28 | |||
19 | A' | 1107 | 1107 | 2.51 | |||
20 | A' | 1000 | 1000 | 7.61 | |||
21 | A' | 432 | 432 | 5.68 | |||
22 | A' | 414 | 414 | 0.04 | |||
23 | A' | 187 | 187 | 2.03 | |||
24 | A" | 3555 | 3555 | 1.31 | |||
25 | A" | 3535 | 3535 | 1.83 | |||
26 | A" | 3518 | 3518 | 0.35 | |||
27 | A" | 3425 | 3425 | 13.08 | |||
28 | A" | 1700 | 1700 | 3.44 | |||
29 | A" | 1443 | 1443 | 0.04 | |||
30 | A" | 1421 | 1421 | 0.05 | |||
31 | A" | 1357 | 1357 | 0.03 | |||
32 | A" | 1255 | 1255 | 4.62 | |||
33 | A" | 1042 | 1042 | 0.00 | |||
34 | A" | 880 | 880 | 1.52 | |||
35 | A" | 795 | 795 | 4.11 | |||
36 | A" | 254 | 254 | 64.51 | |||
37 | A" | 232 | 232 | 0.35 | |||
38 | A" | 96 | 96 | 1.58 | |||
39 | A" | 75 | 75 | 8.23 |
A | B | C |
---|---|---|
0.60839 | 0.06456 | 0.06106 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.355 | -0.396 | 0.000 |
C2 | 0.000 | 0.357 | 0.000 |
C3 | -1.201 | -0.619 | 0.000 |
C4 | -2.549 | 0.135 | 0.000 |
O5 | 2.417 | 0.597 | 0.000 |
H6 | 1.404 | -1.053 | 0.892 |
H7 | 1.404 | -1.053 | -0.892 |
H8 | -0.047 | 1.004 | 0.886 |
H9 | -0.047 | 1.004 | -0.886 |
H10 | -1.142 | -1.267 | 0.885 |
H11 | -1.142 | -1.267 | -0.885 |
H12 | -3.388 | -0.569 | 0.000 |
H13 | -2.630 | 0.772 | 0.888 |
H14 | -2.630 | 0.772 | -0.888 |
H15 | 3.251 | 0.013 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5503 | 2.5660 | 3.9399 | 1.4537 | 1.1093 | 1.1093 | 2.1705 | 2.1705 | 2.7893 | 2.7893 | 4.7463 | 4.2471 | 4.2471 | 1.9390 | C2 | 1.5503 | 1.5473 | 2.5583 | 2.4289 | 2.1805 | 2.1805 | 1.0982 | 1.0982 | 2.1735 | 2.1735 | 3.5121 | 2.8071 | 2.8071 | 3.2688 | C3 | 2.5660 | 1.5473 | 1.5443 | 3.8168 | 2.7874 | 2.7874 | 2.1795 | 2.1795 | 1.0987 | 1.0987 | 2.1874 | 2.1831 | 2.1831 | 4.4963 | C4 | 3.9399 | 2.5583 | 1.5443 | 4.9871 | 4.2226 | 4.2226 | 2.7925 | 2.7925 | 2.1742 | 2.1742 | 1.0956 | 1.0957 | 1.0957 | 5.8006 | O5 | 1.4537 | 2.4289 | 3.8168 | 4.9871 | 2.1322 | 2.1322 | 2.6499 | 2.6499 | 4.1142 | 4.1142 | 5.9208 | 5.1279 | 5.1279 | 1.0178 | H6 | 1.1093 | 2.1805 | 2.7874 | 4.2226 | 2.1322 | 1.7843 | 2.5174 | 3.0821 | 2.5550 | 3.1125 | 4.8979 | 4.4280 | 4.7723 | 2.3118 | H7 | 1.1093 | 2.1805 | 2.7874 | 4.2226 | 2.1322 | 1.7843 | 3.0821 | 2.5174 | 3.1125 | 2.5550 | 4.8979 | 4.7723 | 4.4280 | 2.3118 | H8 | 2.1705 | 1.0982 | 2.1795 | 2.7925 | 2.6499 | 2.5174 | 3.0821 | 1.7719 | 2.5211 | 3.0811 | 3.7975 | 2.5937 | 3.1422 | 3.5555 | H9 | 2.1705 | 1.0982 | 2.1795 | 2.7925 | 2.6499 | 3.0821 | 2.5174 | 1.7719 | 3.0811 | 2.5211 | 3.7975 | 3.1422 | 2.5937 | 3.5555 | H10 | 2.7893 | 2.1735 | 1.0987 | 2.1742 | 4.1142 | 2.5550 | 3.1125 | 2.5211 | 3.0811 | 1.7706 | 2.5125 | 2.5242 | 3.0847 | 4.6605 | H11 | 2.7893 | 2.1735 | 1.0987 | 2.1742 | 4.1142 | 3.1125 | 2.5550 | 3.0811 | 2.5211 | 1.7706 | 2.5125 | 3.0847 | 2.5242 | 4.6605 | H12 | 4.7463 | 3.5121 | 2.1874 | 1.0956 | 5.9208 | 4.8979 | 4.8979 | 3.7975 | 3.7975 | 2.5125 | 2.5125 | 1.7779 | 1.7779 | 6.6640 | H13 | 4.2471 | 2.8071 | 2.1831 | 1.0957 | 5.1279 | 4.4280 | 4.7723 | 2.5937 | 3.1422 | 2.5242 | 3.0847 | 1.7779 | 1.7755 | 5.9959 | H14 | 4.2471 | 2.8071 | 2.1831 | 1.0957 | 5.1279 | 4.7723 | 4.4280 | 3.1422 | 2.5937 | 3.0847 | 2.5242 | 1.7779 | 1.7755 | 5.9959 | H15 | 1.9390 | 3.2688 | 4.4963 | 5.8006 | 1.0178 | 2.3118 | 2.3118 | 3.5555 | 3.5555 | 4.6605 | 4.6605 | 6.6640 | 5.9959 | 5.9959 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.870 | C1 | C2 | H8 | 108.880 | |
C1 | C2 | H9 | 108.880 | C1 | O5 | H15 | 101.911 | |
C2 | C1 | O5 | 107.873 | C2 | C1 | H6 | 109.021 | |
C2 | C1 | H7 | 109.021 | C2 | C3 | C4 | 111.688 | |
C2 | C3 | H10 | 109.292 | C2 | C3 | H11 | 109.292 | |
C3 | C2 | H8 | 109.777 | C3 | C2 | H9 | 109.777 | |
C3 | C4 | H12 | 110.760 | C3 | C4 | H13 | 110.421 | |
C3 | C4 | H14 | 110.421 | C4 | C3 | H10 | 109.546 | |
C4 | C3 | H11 | 109.546 | O5 | C1 | H6 | 111.893 | |
O5 | C1 | H7 | 111.893 | H6 | C1 | H7 | 107.084 | |
H8 | C2 | H9 | 107.550 | H10 | C3 | H11 | 107.376 | |
H12 | C4 | H13 | 108.460 | H12 | C4 | H14 | 108.460 | |
H13 | C4 | H14 | 108.242 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.039 | |||
2 | C | -0.129 | |||
3 | C | -0.124 | |||
4 | C | -0.209 | |||
5 | O | -0.259 | |||
6 | H | 0.056 | |||
7 | H | 0.056 | |||
8 | H | 0.071 | |||
9 | H | 0.071 | |||
10 | H | 0.065 | |||
11 | H | 0.065 | |||
12 | H | 0.070 | |||
13 | H | 0.069 | |||
14 | H | 0.069 | |||
15 | H | 0.167 |
x | y | z | Total | |
---|---|---|---|---|
0.099 | -1.344 | 0.000 | 1.348 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.645 | 0.018 | 0.000 |
y | 0.018 | 3.338 | 0.000 |
z | 0.000 | 0.000 | 3.084 |
<r2> | 188.963 |
---|---|
(<r2>)1/2 | 13.746 |