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 | -233.367563 |
Energy at 298.15K | -233.378629 |
Nuclear repulsion energy | 192.305491 |
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 | 3674 | 3624 | 3.87 | |||
2 | A | 3079 | 3037 | 27.95 | |||
3 | A | 3076 | 3034 | 13.70 | |||
4 | A | 3061 | 3019 | 37.25 | |||
5 | A | 3047 | 3006 | 34.03 | |||
6 | A | 3002 | 2961 | 25.56 | |||
7 | A | 2987 | 2946 | 30.63 | |||
8 | A | 2978 | 2937 | 37.68 | |||
9 | A | 2969 | 2928 | 8.20 | |||
10 | A | 2943 | 2903 | 19.43 | |||
11 | A | 1475 | 1455 | 5.58 | |||
12 | A | 1461 | 1441 | 12.69 | |||
13 | A | 1458 | 1438 | 1.47 | |||
14 | A | 1457 | 1437 | 3.38 | |||
15 | A | 1441 | 1421 | 0.68 | |||
16 | A | 1383 | 1364 | 37.87 | |||
17 | A | 1366 | 1348 | 12.23 | |||
18 | A | 1362 | 1343 | 5.31 | |||
19 | A | 1346 | 1328 | 3.00 | |||
20 | A | 1306 | 1288 | 1.52 | |||
21 | A | 1279 | 1261 | 5.72 | |||
22 | A | 1225 | 1209 | 4.68 | |||
23 | A | 1150 | 1134 | 16.25 | |||
24 | A | 1105 | 1090 | 19.47 | |||
25 | A | 1060 | 1045 | 66.02 | |||
26 | A | 1029 | 1015 | 2.61 | |||
27 | A | 975 | 961 | 20.93 | |||
28 | A | 950 | 937 | 11.50 | |||
29 | A | 901 | 888 | 9.54 | |||
30 | A | 797 | 786 | 5.09 | |||
31 | A | 755 | 745 | 0.78 | |||
32 | A | 484 | 477 | 14.17 | |||
33 | A | 450 | 444 | 6.24 | |||
34 | A | 364 | 359 | 17.06 | |||
35 | A | 304 | 300 | 93.74 | |||
36 | A | 248 | 245 | 0.35 | |||
37 | A | 230 | 227 | 2.42 | |||
38 | A | 217 | 214 | 0.09 | |||
39 | A | 119 | 118 | 0.10 |
A | B | C |
---|---|---|
0.26374 | 0.11390 | 0.08831 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.506 | 1.417 | 0.058 |
H2 | -0.622 | 1.418 | 1.027 |
C3 | -1.812 | -0.653 | -0.001 |
H4 | -1.954 | -0.714 | 1.094 |
H5 | -1.844 | -1.682 | -0.396 |
C6 | -0.485 | 0.035 | -0.336 |
H7 | -0.366 | 0.074 | -1.435 |
C8 | 0.726 | -0.702 | 0.262 |
H9 | 0.706 | -1.755 | -0.074 |
H10 | 0.602 | -0.734 | 1.364 |
C11 | 2.064 | -0.050 | -0.097 |
H12 | 2.251 | -0.100 | -1.183 |
H13 | 2.057 | 1.013 | 0.188 |
H14 | 2.907 | -0.545 | 0.412 |
H15 | -2.656 | -0.088 | -0.425 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9767 | 2.4482 | 2.7767 | 3.4063 | 1.4370 | 2.0131 | 2.4597 | 3.3986 | 2.7498 | 2.9635 | 3.3820 | 2.5979 | 3.9526 | 2.6684 | H2 | 0.9767 | 2.6007 | 2.5147 | 3.6241 | 1.9469 | 2.8175 | 2.6269 | 3.6126 | 2.4991 | 3.2616 | 3.9299 | 2.8368 | 4.0854 | 2.9181 | C3 | 2.4482 | 2.6007 | 1.1055 | 1.1029 | 1.5315 | 2.1622 | 2.5519 | 2.7495 | 2.7739 | 3.9238 | 4.2666 | 4.2168 | 4.7380 | 1.1009 | H4 | 2.7767 | 2.5147 | 1.1055 | 1.7803 | 2.1819 | 3.0881 | 2.8061 | 3.0861 | 2.5701 | 4.2430 | 4.8203 | 4.4599 | 4.9114 | 1.7865 | H5 | 3.4063 | 3.6241 | 1.1029 | 1.7803 | 2.1910 | 2.5196 | 2.8288 | 2.5718 | 3.1593 | 4.2464 | 4.4598 | 4.7781 | 4.9521 | 1.7890 | C6 | 1.4370 | 1.9469 | 1.5315 | 2.1819 | 2.1910 | 1.1068 | 1.5387 | 2.1663 | 2.1590 | 2.5619 | 2.8669 | 2.7739 | 3.5216 | 2.1761 | H7 | 2.0131 | 2.8175 | 2.1622 | 3.0881 | 2.5196 | 1.1068 | 2.1626 | 2.5197 | 3.0701 | 2.7776 | 2.6346 | 3.0646 | 3.8092 | 2.5077 | C8 | 2.4597 | 2.6269 | 2.5519 | 2.8061 | 2.8288 | 1.5387 | 2.1626 | 1.1059 | 1.1092 | 1.5311 | 2.1850 | 2.1725 | 2.1917 | 3.5053 | H9 | 3.3986 | 3.6126 | 2.7495 | 3.0861 | 2.5718 | 2.1663 | 2.5197 | 1.1059 | 1.7667 | 2.1801 | 2.5209 | 3.0920 | 2.5585 | 3.7691 | H10 | 2.7498 | 2.4991 | 2.7739 | 2.5701 | 3.1593 | 2.1590 | 3.0701 | 1.1092 | 1.7667 | 2.1771 | 3.0994 | 2.5601 | 2.5012 | 3.7725 | C11 | 2.9635 | 3.2616 | 3.9238 | 4.2430 | 4.2464 | 2.5619 | 2.7776 | 1.5311 | 2.1801 | 2.1771 | 1.1033 | 1.1011 | 1.1016 | 4.7317 | H12 | 3.3820 | 3.9299 | 4.2666 | 4.8203 | 4.4598 | 2.8669 | 2.6346 | 2.1850 | 2.5209 | 3.0994 | 1.1033 | 1.7769 | 1.7812 | 4.9644 | H13 | 2.5979 | 2.8368 | 4.2168 | 4.4599 | 4.7781 | 2.7739 | 3.0646 | 2.1725 | 3.0920 | 2.5601 | 1.1011 | 1.7769 | 1.7891 | 4.8787 | H14 | 3.9526 | 4.0854 | 4.7380 | 4.9114 | 4.9521 | 3.5216 | 3.8092 | 2.1917 | 2.5585 | 2.5012 | 1.1016 | 1.7812 | 1.7891 | 5.6441 | H15 | 2.6684 | 2.9181 | 1.1009 | 1.7865 | 1.7890 | 2.1761 | 2.5077 | 3.5053 | 3.7691 | 3.7725 | 4.7317 | 4.9644 | 4.8787 | 5.6441 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 111.083 | O1 | C6 | H7 | 103.873 | |
O1 | C6 | C8 | 111.457 | H2 | O1 | C6 | 105.954 | |
C3 | C6 | H7 | 109.015 | C3 | C6 | C8 | 112.442 | |
H4 | C3 | H5 | 107.451 | H4 | C3 | C6 | 110.634 | |
H4 | C3 | H15 | 108.132 | H5 | C3 | C6 | 111.511 | |
H5 | C3 | H15 | 108.543 | C6 | C3 | H15 | 110.448 | |
C6 | C8 | H9 | 108.898 | C6 | C8 | H10 | 108.155 | |
C6 | C8 | C11 | 113.140 | H7 | C6 | C8 | 108.562 | |
C8 | C11 | H12 | 111.033 | C8 | C11 | H13 | 110.177 | |
C8 | C11 | H14 | 111.668 | H9 | C8 | H10 | 105.803 | |
H9 | C8 | C11 | 110.496 | H10 | C8 | C11 | 110.059 | |
H12 | C11 | H13 | 107.428 | H12 | C11 | H14 | 107.769 | |
H13 | C11 | H14 | 108.622 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.502 | |||
2 | H | 0.292 | |||
3 | C | -0.372 | |||
4 | H | 0.107 | |||
5 | H | 0.118 | |||
6 | C | 0.119 | |||
7 | H | 0.114 | |||
8 | C | -0.216 | |||
9 | H | 0.109 | |||
10 | H | 0.096 | |||
11 | C | -0.363 | |||
12 | H | 0.119 | |||
13 | H | 0.132 | |||
14 | H | 0.114 | |||
15 | H | 0.132 |
x | y | z | Total | |
---|---|---|---|---|
-0.187 | -1.146 | 0.946 | 1.498 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.087 | 0.089 | -0.048 |
y | 0.089 | 7.036 | 0.149 |
z | -0.048 | 0.149 | 6.917 |
<r2> | 147.130 |
---|---|
(<r2>)1/2 | 12.130 |