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 | -233.685586 |
Energy at 298.15K | -233.696790 |
Nuclear repulsion energy | 192.848782 |
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 | 3786 | 3638 | 7.11 | |||
2 | A | 3133 | 3010 | 32.38 | |||
3 | A | 3130 | 3007 | 19.92 | |||
4 | A | 3112 | 2990 | 48.02 | |||
5 | A | 3102 | 2981 | 38.65 | |||
6 | A | 3060 | 2940 | 29.61 | |||
7 | A | 3046 | 2927 | 38.61 | |||
8 | A | 3044 | 2925 | 18.98 | |||
9 | A | 3031 | 2912 | 14.98 | |||
10 | A | 3006 | 2888 | 21.23 | |||
11 | A | 1524 | 1465 | 4.93 | |||
12 | A | 1511 | 1452 | 7.79 | |||
13 | A | 1509 | 1450 | 2.43 | |||
14 | A | 1508 | 1449 | 4.04 | |||
15 | A | 1494 | 1435 | 0.48 | |||
16 | A | 1430 | 1374 | 30.26 | |||
17 | A | 1421 | 1365 | 12.87 | |||
18 | A | 1415 | 1359 | 11.48 | |||
19 | A | 1400 | 1345 | 2.83 | |||
20 | A | 1346 | 1294 | 2.75 | |||
21 | A | 1330 | 1278 | 7.26 | |||
22 | A | 1267 | 1217 | 5.77 | |||
23 | A | 1187 | 1140 | 15.84 | |||
24 | A | 1136 | 1091 | 22.02 | |||
25 | A | 1096 | 1053 | 69.05 | |||
26 | A | 1046 | 1005 | 6.45 | |||
27 | A | 1004 | 965 | 14.60 | |||
28 | A | 983 | 945 | 11.59 | |||
29 | A | 927 | 890 | 11.43 | |||
30 | A | 818 | 786 | 5.48 | |||
31 | A | 776 | 746 | 0.63 | |||
32 | A | 496 | 476 | 13.33 | |||
33 | A | 464 | 446 | 7.21 | |||
34 | A | 375 | 360 | 14.26 | |||
35 | A | 308 | 296 | 104.98 | |||
36 | A | 255 | 245 | 0.47 | |||
37 | A | 236 | 227 | 1.98 | |||
38 | A | 220 | 212 | 0.06 | |||
39 | A | 119 | 114 | 0.10 |
A | B | C |
---|---|---|
0.26574 | 0.11401 | 0.08854 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.515 | 1.411 | 0.057 |
H2 | -0.635 | 1.432 | 1.017 |
C3 | -1.807 | -0.658 | -0.003 |
H4 | -1.956 | -0.714 | 1.083 |
H5 | -1.831 | -1.681 | -0.393 |
C6 | -0.484 | 0.034 | -0.334 |
H7 | -0.364 | 0.070 | -1.424 |
C8 | 0.727 | -0.693 | 0.268 |
H9 | 0.708 | -1.741 | -0.057 |
H10 | 0.610 | -0.714 | 1.363 |
C11 | 2.066 | -0.049 | -0.100 |
H12 | 2.239 | -0.095 | -1.181 |
H13 | 2.076 | 1.005 | 0.190 |
H14 | 2.901 | -0.554 | 0.394 |
H15 | -2.645 | -0.102 | -0.433 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9679 | 2.4397 | 2.7647 | 3.3901 | 1.4312 | 2.0036 | 2.4520 | 3.3827 | 2.7362 | 2.9685 | 3.3737 | 2.6259 | 3.9551 | 2.6580 | H2 | 0.9679 | 2.6043 | 2.5209 | 3.6209 | 1.9498 | 2.8088 | 2.6327 | 3.6095 | 2.5054 | 3.2761 | 3.9272 | 2.8664 | 4.1034 | 2.9148 | C3 | 2.4397 | 2.6043 | 1.0978 | 1.0952 | 1.5294 | 2.1522 | 2.5491 | 2.7394 | 2.7771 | 3.9214 | 4.2516 | 4.2288 | 4.7262 | 1.0934 | H4 | 2.7647 | 2.5209 | 1.0978 | 1.7692 | 2.1757 | 3.0717 | 2.8043 | 3.0750 | 2.5813 | 4.2444 | 4.8072 | 4.4734 | 4.9087 | 1.7741 | H5 | 3.3901 | 3.6209 | 1.0952 | 1.7692 | 2.1817 | 2.5061 | 2.8212 | 2.5624 | 3.1588 | 4.2348 | 4.4388 | 4.7773 | 4.9280 | 1.7767 | C6 | 1.4312 | 1.9498 | 1.5294 | 2.1757 | 2.1817 | 1.0978 | 1.5354 | 2.1561 | 2.1529 | 2.5613 | 2.8546 | 2.7877 | 3.5119 | 2.1675 | H7 | 2.0036 | 2.8088 | 2.1522 | 3.0717 | 2.5061 | 1.0978 | 2.1535 | 2.5095 | 3.0548 | 2.7693 | 2.6193 | 3.0717 | 3.7888 | 2.4928 | C8 | 2.4520 | 2.6327 | 2.5491 | 2.8043 | 2.8212 | 1.5354 | 2.1535 | 1.0979 | 1.1009 | 1.5303 | 2.1783 | 2.1700 | 2.1821 | 3.4946 | H9 | 3.3827 | 3.6095 | 2.7394 | 3.0750 | 2.5624 | 2.1561 | 2.5095 | 1.0979 | 1.7553 | 2.1697 | 2.5133 | 3.0780 | 2.5341 | 3.7513 | H10 | 2.7362 | 2.5054 | 2.7771 | 2.5813 | 3.1588 | 2.1529 | 3.0548 | 1.1009 | 1.7553 | 2.1685 | 3.0840 | 2.5459 | 2.4930 | 3.7676 | C11 | 2.9685 | 3.2761 | 3.9214 | 4.2444 | 4.2348 | 2.5613 | 2.7693 | 1.5303 | 2.1697 | 2.1685 | 1.0959 | 1.0932 | 1.0944 | 4.7223 | H12 | 3.3737 | 3.9272 | 4.2516 | 4.8072 | 4.4388 | 2.8546 | 2.6193 | 2.1783 | 2.5133 | 3.0840 | 1.0959 | 1.7655 | 1.7692 | 4.9407 | H13 | 2.6259 | 2.8664 | 4.2288 | 4.4734 | 4.7773 | 2.7877 | 3.0717 | 2.1700 | 3.0780 | 2.5459 | 1.0932 | 1.7655 | 1.7757 | 4.8889 | H14 | 3.9551 | 4.1034 | 4.7262 | 4.9087 | 4.9280 | 3.5119 | 3.7888 | 2.1821 | 2.5341 | 2.4930 | 1.0944 | 1.7692 | 1.7757 | 5.6256 | H15 | 2.6580 | 2.9148 | 1.0934 | 1.7741 | 1.7767 | 2.1675 | 2.4928 | 3.4946 | 3.7513 | 3.7676 | 4.7223 | 4.9407 | 4.8889 | 5.6256 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 110.944 | O1 | C6 | H7 | 104.008 | |
O1 | C6 | C8 | 111.435 | H2 | O1 | C6 | 107.138 | |
C3 | C6 | H7 | 108.899 | C3 | C6 | C8 | 112.555 | |
H4 | C3 | H5 | 107.566 | H4 | C3 | C6 | 110.749 | |
H4 | C3 | H15 | 108.125 | H5 | C3 | C6 | 111.385 | |
H5 | C3 | H15 | 108.541 | C6 | C3 | H15 | 110.360 | |
C6 | C8 | H9 | 108.792 | C6 | C8 | H10 | 108.367 | |
C6 | C8 | C11 | 113.327 | H7 | C6 | C8 | 108.593 | |
C8 | C11 | H12 | 111.009 | C8 | C11 | H13 | 110.510 | |
C8 | C11 | H14 | 111.396 | H9 | C8 | H10 | 105.938 | |
H9 | C8 | C11 | 110.205 | H10 | C8 | C11 | 109.929 | |
H12 | C11 | H13 | 107.514 | H12 | C11 | H14 | 107.753 | |
H13 | C11 | H14 | 108.519 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.539 | |||
2 | H | 0.295 | |||
3 | C | -0.325 | |||
4 | H | 0.091 | |||
5 | H | 0.102 | |||
6 | C | 0.173 | |||
7 | H | 0.096 | |||
8 | C | -0.179 | |||
9 | H | 0.091 | |||
10 | H | 0.078 | |||
11 | C | -0.315 | |||
12 | H | 0.102 | |||
13 | H | 0.118 | |||
14 | H | 0.096 | |||
15 | H | 0.116 |
x | y | z | Total | |
---|---|---|---|---|
-0.172 | -1.210 | 0.970 | 1.560 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.745 | 0.069 | -0.049 |
y | 0.069 | 6.814 | 0.154 |
z | -0.049 | 0.154 | 6.746 |
<r2> | 146.782 |
---|---|
(<r2>)1/2 | 12.115 |