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 | -232.446188 |
Energy at 298.15K | -232.457245 |
Nuclear repulsion energy | 195.171421 |
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 | 3692 | 3633 | 10.24 | |||
2 | A | 3082 | 3032 | 18.49 | |||
3 | A | 3081 | 3031 | 1.80 | |||
4 | A | 3063 | 3014 | 19.79 | |||
5 | A | 3048 | 2999 | 19.30 | |||
6 | A | 3001 | 2953 | 17.02 | |||
7 | A | 2982 | 2934 | 22.43 | |||
8 | A | 2964 | 2917 | 28.39 | |||
9 | A | 2952 | 2905 | 15.66 | |||
10 | A | 2931 | 2884 | 10.76 | |||
11 | A | 1437 | 1414 | 7.94 | |||
12 | A | 1418 | 1395 | 15.36 | |||
13 | A | 1417 | 1395 | 9.11 | |||
14 | A | 1414 | 1392 | 0.75 | |||
15 | A | 1396 | 1374 | 0.93 | |||
16 | A | 1358 | 1336 | 38.73 | |||
17 | A | 1335 | 1314 | 5.79 | |||
18 | A | 1327 | 1306 | 27.73 | |||
19 | A | 1319 | 1298 | 1.46 | |||
20 | A | 1291 | 1270 | 1.32 | |||
21 | A | 1250 | 1230 | 1.89 | |||
22 | A | 1207 | 1188 | 2.45 | |||
23 | A | 1167 | 1148 | 33.63 | |||
24 | A | 1120 | 1102 | 14.51 | |||
25 | A | 1075 | 1058 | 31.66 | |||
26 | A | 1046 | 1029 | 37.41 | |||
27 | A | 973 | 957 | 20.91 | |||
28 | A | 932 | 918 | 9.22 | |||
29 | A | 908 | 894 | 2.19 | |||
30 | A | 808 | 796 | 2.90 | |||
31 | A | 754 | 742 | 2.34 | |||
32 | A | 489 | 481 | 13.92 | |||
33 | A | 447 | 440 | 5.53 | |||
34 | A | 366 | 360 | 14.72 | |||
35 | A | 275 | 270 | 86.31 | |||
36 | A | 247 | 243 | 0.58 | |||
37 | A | 232 | 228 | 5.38 | |||
38 | A | 216 | 213 | 2.29 | |||
39 | A | 129 | 126 | 0.29 |
A | B | C |
---|---|---|
0.27203 | 0.11861 | 0.09196 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.463 | 1.388 | 0.058 |
H2 | -0.599 | 1.396 | 1.023 |
C3 | -1.788 | -0.619 | 0.001 |
H4 | -1.910 | -0.678 | 1.099 |
H5 | -1.842 | -1.649 | -0.391 |
C6 | -0.474 | 0.037 | -0.338 |
H7 | -0.352 | 0.073 | -1.440 |
C8 | 0.703 | -0.712 | 0.250 |
H9 | 0.676 | -1.763 | -0.095 |
H10 | 0.559 | -0.753 | 1.351 |
C11 | 2.017 | -0.053 | -0.088 |
H12 | 2.222 | -0.112 | -1.171 |
H13 | 1.964 | 1.016 | 0.174 |
H14 | 2.867 | -0.509 | 0.441 |
H15 | -2.631 | -0.040 | -0.408 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9739 | 2.4059 | 2.7289 | 3.3653 | 1.4082 | 1.9966 | 2.4100 | 3.3541 | 2.7014 | 2.8713 | 3.3120 | 2.4572 | 3.8513 | 2.6377 | H2 | 0.9739 | 2.5524 | 2.4541 | 3.5789 | 1.9268 | 2.8061 | 2.5956 | 3.5850 | 2.4629 | 3.1900 | 3.8789 | 2.7263 | 3.9978 | 2.8692 | C3 | 2.4059 | 2.5524 | 1.1066 | 1.1028 | 1.5069 | 2.1489 | 2.5052 | 2.7183 | 2.7106 | 3.8473 | 4.2080 | 4.0961 | 4.6769 | 1.1011 | H4 | 2.7289 | 2.4541 | 1.1066 | 1.7798 | 2.1536 | 3.0725 | 2.7480 | 3.0482 | 2.4831 | 4.1496 | 4.7483 | 4.3281 | 4.8252 | 1.7878 | H5 | 3.3653 | 3.5789 | 1.1028 | 1.7798 | 2.1712 | 2.5070 | 2.7865 | 2.5379 | 3.0983 | 4.1862 | 4.4137 | 4.6800 | 4.9157 | 1.7914 | C6 | 1.4082 | 1.9268 | 1.5069 | 2.1536 | 2.1712 | 1.1095 | 1.5143 | 2.1498 | 2.1312 | 2.5047 | 2.8257 | 2.6766 | 3.4739 | 2.1590 | H7 | 1.9966 | 2.8061 | 2.1489 | 3.0725 | 2.5070 | 1.1095 | 2.1417 | 2.4979 | 3.0495 | 2.7299 | 2.5943 | 2.9760 | 3.7735 | 2.5042 | C8 | 2.4100 | 2.5956 | 2.5052 | 2.7480 | 2.7865 | 1.5143 | 2.1417 | 1.1060 | 1.1105 | 1.5081 | 2.1647 | 2.1409 | 2.1818 | 3.4639 | H9 | 3.3541 | 3.5850 | 2.7183 | 3.0482 | 2.5379 | 2.1498 | 2.4979 | 1.1060 | 1.7669 | 2.1728 | 2.5045 | 3.0750 | 2.5806 | 3.7417 | H10 | 2.7014 | 2.4629 | 2.7106 | 2.4831 | 3.0983 | 2.1312 | 3.0495 | 1.1105 | 1.7669 | 2.1644 | 3.0876 | 2.5471 | 2.4926 | 3.7112 | C11 | 2.8713 | 3.1900 | 3.8473 | 4.1496 | 4.1862 | 2.5047 | 2.7299 | 1.5081 | 2.1728 | 2.1644 | 1.1037 | 1.1024 | 1.1008 | 4.6581 | H12 | 3.3120 | 3.8789 | 4.2080 | 4.7483 | 4.4137 | 2.8257 | 2.5943 | 2.1647 | 2.5045 | 3.0876 | 1.1037 | 1.7750 | 1.7813 | 4.9126 | H13 | 2.4572 | 2.7263 | 4.0961 | 4.3281 | 4.6800 | 2.6766 | 2.9760 | 2.1409 | 3.0750 | 2.5471 | 1.1024 | 1.7750 | 1.7930 | 4.7499 | H14 | 3.8513 | 3.9978 | 4.6769 | 4.8252 | 4.9157 | 3.4739 | 3.7735 | 2.1818 | 2.5806 | 2.4926 | 1.1008 | 1.7813 | 1.7930 | 5.5825 | H15 | 2.6377 | 2.8692 | 1.1011 | 1.7878 | 1.7914 | 2.1590 | 2.5042 | 3.4639 | 3.7417 | 3.7112 | 4.6581 | 4.9126 | 4.7499 | 5.5825 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 111.195 | O1 | C6 | H7 | 104.305 | |
O1 | C6 | C8 | 111.051 | H2 | O1 | C6 | 106.544 | |
C3 | C6 | H7 | 109.490 | C3 | C6 | C8 | 112.031 | |
H4 | C3 | H5 | 107.320 | H4 | C3 | C6 | 110.034 | |
H4 | C3 | H15 | 108.159 | H5 | C3 | C6 | 111.659 | |
H5 | C3 | H15 | 108.750 | C6 | C3 | H15 | 110.791 | |
C6 | C8 | H9 | 109.270 | C6 | C8 | H10 | 107.571 | |
C6 | C8 | C11 | 111.934 | H7 | C6 | C8 | 108.438 | |
C8 | C11 | H12 | 111.013 | C8 | C11 | H13 | 109.206 | |
C8 | C11 | H14 | 112.561 | H9 | C8 | H10 | 105.717 | |
H9 | C8 | C11 | 111.517 | H10 | C8 | C11 | 110.570 | |
H12 | C11 | H13 | 107.146 | H12 | C11 | H14 | 107.811 | |
H13 | C11 | H14 | 108.938 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.386 | |||
2 | H | 0.292 | |||
3 | C | -0.503 | |||
4 | H | 0.133 | |||
5 | H | 0.147 | |||
6 | C | 0.082 | |||
7 | H | 0.115 | |||
8 | C | -0.234 | |||
9 | H | 0.125 | |||
10 | H | 0.109 | |||
11 | C | -0.478 | |||
12 | H | 0.145 | |||
13 | H | 0.155 | |||
14 | H | 0.140 | |||
15 | H | 0.156 |
x | y | z | Total | |
---|---|---|---|---|
-0.282 | -1.041 | 0.909 | 1.410 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.389 | 0.098 | -0.061 |
y | 0.098 | 7.164 | 0.125 |
z | -0.061 | 0.125 | 7.085 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |