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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -232.394494 |
Energy at 298.15K | -232.405833 |
Nuclear repulsion energy | 192.053878 |
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 | 3443 | 3322 | 1.94 | |||
2 | A | 3142 | 3032 | 18.00 | |||
3 | A | 3132 | 3022 | 19.29 | |||
4 | A | 3117 | 3007 | 60.71 | |||
5 | A | 3109 | 3000 | 21.64 | |||
6 | A | 3084 | 2976 | 9.22 | |||
7 | A | 3073 | 2965 | 15.82 | |||
8 | A | 3055 | 2948 | 24.10 | |||
9 | A | 3041 | 2934 | 17.78 | |||
10 | A | 3024 | 2918 | 15.48 | |||
11 | A | 1582 | 1526 | 7.26 | |||
12 | A | 1563 | 1508 | 11.55 | |||
13 | A | 1559 | 1505 | 3.91 | |||
14 | A | 1559 | 1504 | 7.07 | |||
15 | A | 1543 | 1489 | 1.24 | |||
16 | A | 1454 | 1403 | 1.41 | |||
17 | A | 1453 | 1402 | 22.30 | |||
18 | A | 1412 | 1363 | 33.66 | |||
19 | A | 1401 | 1352 | 3.45 | |||
20 | A | 1379 | 1330 | 1.63 | |||
21 | A | 1365 | 1317 | 2.75 | |||
22 | A | 1294 | 1249 | 6.08 | |||
23 | A | 1202 | 1159 | 5.09 | |||
24 | A | 1135 | 1095 | 21.77 | |||
25 | A | 1100 | 1061 | 46.30 | |||
26 | A | 1038 | 1001 | 13.46 | |||
27 | A | 1011 | 976 | 3.41 | |||
28 | A | 1008 | 972 | 29.29 | |||
29 | A | 912 | 880 | 18.63 | |||
30 | A | 835 | 806 | 6.72 | |||
31 | A | 778 | 751 | 2.90 | |||
32 | A | 489 | 472 | 13.80 | |||
33 | A | 447 | 431 | 6.91 | |||
34 | A | 374 | 361 | 87.80 | |||
35 | A | 352 | 340 | 51.53 | |||
36 | A | 261 | 252 | 2.34 | |||
37 | A | 245 | 236 | 0.96 | |||
38 | A | 228 | 220 | 0.01 | |||
39 | A | 138 | 134 | 0.24 |
A | B | C |
---|---|---|
0.25995 | 0.11527 | 0.08867 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.450 | 1.431 | 0.054 |
H2 | -0.581 | 1.438 | 1.043 |
C3 | -1.830 | -0.622 | 0.013 |
H4 | -1.938 | -0.680 | 1.104 |
H5 | -1.904 | -1.638 | -0.391 |
C6 | -0.483 | 0.018 | -0.352 |
H7 | -0.374 | 0.058 | -1.440 |
C8 | 0.713 | -0.749 | 0.248 |
H9 | 0.706 | -1.780 | -0.127 |
H10 | 0.578 | -0.798 | 1.339 |
C11 | 2.045 | -0.050 | -0.085 |
H12 | 2.266 | -0.133 | -1.156 |
H13 | 1.947 | 1.011 | 0.159 |
H14 | 2.879 | -0.483 | 0.476 |
H15 | -2.649 | -0.017 | -0.387 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9977 | 2.4741 | 2.7880 | 3.4245 | 1.4705 | 2.0309 | 2.4782 | 3.4173 | 2.7705 | 2.9047 | 3.3598 | 2.4353 | 3.8631 | 2.6691 | H2 | 0.9977 | 2.6208 | 2.5167 | 3.6428 | 1.9934 | 2.8490 | 2.6629 | 3.6582 | 2.5363 | 3.2223 | 3.9257 | 2.7115 | 3.9981 | 2.9053 | C3 | 2.4741 | 2.6208 | 1.0981 | 1.0953 | 1.5357 | 2.1666 | 2.5570 | 2.7916 | 2.7547 | 3.9188 | 4.2879 | 4.1177 | 4.7344 | 1.0939 | H4 | 2.7880 | 2.5167 | 1.0981 | 1.7760 | 2.1739 | 3.0765 | 2.7870 | 3.1175 | 2.5300 | 4.2049 | 4.8047 | 4.3415 | 4.8626 | 1.7803 | H5 | 3.4245 | 3.6428 | 1.0953 | 1.7760 | 2.1823 | 2.5131 | 2.8365 | 2.6274 | 3.1397 | 4.2676 | 4.4989 | 4.7063 | 4.9968 | 1.7836 | C6 | 1.4705 | 1.9934 | 1.5357 | 2.1739 | 2.1823 | 1.0947 | 1.5417 | 2.1669 | 2.1562 | 2.5428 | 2.8680 | 2.6740 | 3.4985 | 2.1665 | H7 | 2.0309 | 2.8490 | 2.1666 | 3.0765 | 2.5131 | 1.0947 | 2.1640 | 2.5039 | 3.0600 | 2.7753 | 2.6628 | 2.9757 | 3.8146 | 2.5072 | C8 | 2.4782 | 2.6629 | 2.5570 | 2.7870 | 2.8365 | 1.5417 | 2.1640 | 1.0968 | 1.1004 | 1.5413 | 2.1823 | 2.1519 | 2.1948 | 3.4984 | H9 | 3.4173 | 3.6582 | 2.7916 | 3.1175 | 2.6274 | 2.1669 | 2.5039 | 1.0968 | 1.7687 | 2.1885 | 2.4909 | 3.0682 | 2.6020 | 3.7987 | H10 | 2.7705 | 2.5363 | 2.7547 | 2.5300 | 3.1397 | 2.1562 | 3.0600 | 1.1004 | 1.7687 | 2.1775 | 3.0847 | 2.5576 | 2.4782 | 3.7419 | C11 | 2.9047 | 3.2223 | 3.9188 | 4.2049 | 4.2676 | 2.5428 | 2.7753 | 1.5413 | 2.1885 | 2.1775 | 1.0963 | 1.0934 | 1.0946 | 4.7037 | H12 | 3.3598 | 3.9257 | 4.2879 | 4.8047 | 4.4989 | 2.8680 | 2.6628 | 2.1823 | 2.4909 | 3.0847 | 1.0963 | 1.7723 | 1.7777 | 4.9758 | H13 | 2.4353 | 2.7115 | 4.1177 | 4.3415 | 4.7063 | 2.6740 | 2.9757 | 2.1519 | 3.0682 | 2.5576 | 1.0934 | 1.7723 | 1.7897 | 4.7405 | H14 | 3.8631 | 3.9981 | 4.7344 | 4.8626 | 4.9968 | 3.4985 | 3.8146 | 2.1948 | 2.6020 | 2.4782 | 1.0946 | 1.7777 | 1.7897 | 5.6144 | H15 | 2.6691 | 2.9053 | 1.0939 | 1.7803 | 1.7836 | 2.1665 | 2.5072 | 3.4984 | 3.7987 | 3.7419 | 4.7037 | 4.9758 | 4.7405 | 5.6144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 110.752 | O1 | C6 | H7 | 103.722 | |
O1 | C6 | C8 | 110.696 | H2 | O1 | C6 | 106.144 | |
C3 | C6 | H7 | 109.768 | C3 | C6 | C8 | 112.382 | |
H4 | C3 | H5 | 108.129 | H4 | C3 | C6 | 110.140 | |
H4 | C3 | H15 | 108.622 | H5 | C3 | C6 | 110.971 | |
H5 | C3 | H15 | 109.118 | C6 | C3 | H15 | 109.808 | |
C6 | C8 | H9 | 109.260 | C6 | C8 | H10 | 108.226 | |
C6 | C8 | C11 | 111.135 | H7 | C6 | C8 | 109.158 | |
C8 | C11 | H12 | 110.525 | C8 | C11 | H13 | 108.322 | |
C8 | C11 | H14 | 111.629 | H9 | C8 | H10 | 107.214 | |
H9 | C8 | C11 | 110.982 | H10 | C8 | C11 | 109.904 | |
H12 | C11 | H13 | 108.072 | H12 | C11 | H14 | 108.465 | |
H13 | C11 | H14 | 109.764 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.537 | |||
2 | H | 0.325 | |||
3 | C | -0.565 | |||
4 | H | 0.177 | |||
5 | H | 0.188 | |||
6 | C | 0.019 | |||
7 | H | 0.208 | |||
8 | C | -0.394 | |||
9 | H | 0.185 | |||
10 | H | 0.174 | |||
11 | C | -0.551 | |||
12 | H | 0.185 | |||
13 | H | 0.203 | |||
14 | H | 0.180 | |||
15 | H | 0.205 |
x | y | z | Total | |
---|---|---|---|---|
-0.359 | -1.313 | 1.024 | 1.703 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.082 | 0.063 | -0.065 |
y | 0.063 | 6.321 | 0.218 |
z | -0.065 | 0.218 | 6.318 |
<r2> | 146.572 |
---|---|
(<r2>)1/2 | 12.107 |