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 | -270.131017 |
Energy at 298.15K | -270.141930 |
HF Energy | -270.131017 |
Nuclear repulsion energy | 245.914946 |
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 | 3275 | 2963 | 16.60 | |||
2 | A | 3233 | 2925 | 52.83 | |||
3 | A | 3229 | 2921 | 40.62 | |||
4 | A | 3227 | 2919 | 50.00 | |||
5 | A | 3217 | 2910 | 26.46 | |||
6 | A | 3215 | 2908 | 10.94 | |||
7 | A | 3195 | 2890 | 0.94 | |||
8 | A | 3175 | 2872 | 7.42 | |||
9 | A | 3161 | 2860 | 14.32 | |||
10 | A | 3157 | 2856 | 30.76 | |||
11 | A | 1965 | 1778 | 263.68 | |||
12 | A | 1629 | 1474 | 16.32 | |||
13 | A | 1623 | 1468 | 5.70 | |||
14 | A | 1613 | 1459 | 2.12 | |||
15 | A | 1608 | 1454 | 1.08 | |||
16 | A | 1598 | 1446 | 7.37 | |||
17 | A | 1583 | 1432 | 11.84 | |||
18 | A | 1546 | 1399 | 3.37 | |||
19 | A | 1525 | 1380 | 3.00 | |||
20 | A | 1522 | 1377 | 31.45 | |||
21 | A | 1471 | 1331 | 2.56 | |||
22 | A | 1457 | 1318 | 2.23 | |||
23 | A | 1366 | 1236 | 43.62 | |||
24 | A | 1287 | 1164 | 4.09 | |||
25 | A | 1224 | 1107 | 1.20 | |||
26 | A | 1190 | 1076 | 14.18 | |||
27 | A | 1097 | 993 | 2.42 | |||
28 | A | 1041 | 942 | 0.49 | |||
29 | A | 1026 | 928 | 15.88 | |||
30 | A | 1006 | 910 | 0.56 | |||
31 | A | 955 | 864 | 2.78 | |||
32 | A | 769 | 695 | 3.73 | |||
33 | A | 654 | 592 | 1.27 | |||
34 | A | 564 | 510 | 12.26 | |||
35 | A | 534 | 483 | 6.17 | |||
36 | A | 356 | 322 | 1.72 | |||
37 | A | 291 | 263 | 1.79 | |||
38 | A | 274 | 248 | 0.41 | |||
39 | A | 253 | 229 | 0.46 | |||
40 | A | 225 | 203 | 0.69 | |||
41 | A | 139 | 126 | 0.05 | |||
42 | A | 56 | 51 | 4.95 |
A | B | C |
---|---|---|
0.15315 | 0.09081 | 0.08022 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.557 | -0.846 | -0.781 |
C2 | 0.821 | -0.140 | -0.172 |
H3 | 1.309 | 1.855 | 0.405 |
H4 | 2.394 | 0.624 | 1.042 |
H5 | 0.786 | 0.863 | 1.745 |
C6 | 1.363 | 0.858 | 0.829 |
H7 | -0.807 | -0.792 | -1.296 |
C8 | -0.686 | -0.231 | -0.379 |
H9 | -0.897 | 1.709 | -1.339 |
H10 | -0.858 | -2.012 | 0.853 |
H11 | -1.303 | 1.722 | 0.368 |
H12 | -1.234 | -0.527 | 1.713 |
H13 | -2.376 | -1.186 | 0.564 |
H14 | -2.401 | 1.005 | -0.788 |
C15 | -1.321 | -1.038 | 0.760 |
C16 | -1.354 | 1.135 | -0.541 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | C15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.1887 | 2.9607 | 2.4877 | 3.1458 | 2.3527 | 2.4202 | 2.3603 | 3.5861 | 3.1408 | 4.0122 | 3.7567 | 4.1708 | 4.3692 | 3.2708 | 3.5295 | C2 | 1.1887 | 2.1330 | 2.1291 | 2.1630 | 1.5135 | 2.0833 | 1.5235 | 2.7803 | 2.7160 | 2.8754 | 2.8150 | 3.4434 | 3.4739 | 2.5029 | 2.5479 | H3 | 2.9607 | 2.1330 | 1.7608 | 1.7468 | 1.0843 | 3.7917 | 2.9908 | 2.8155 | 4.4558 | 2.6155 | 3.7221 | 4.7806 | 3.9883 | 3.9261 | 2.9162 | H4 | 2.4877 | 2.1291 | 1.7608 | 1.7709 | 1.0790 | 4.2099 | 3.4983 | 4.2047 | 4.1910 | 3.9155 | 3.8653 | 5.1249 | 5.1467 | 4.0802 | 4.1012 | H5 | 3.1458 | 2.1630 | 1.7468 | 1.7709 | 1.0824 | 3.8111 | 2.8057 | 3.6134 | 3.4304 | 2.6451 | 2.4529 | 3.9492 | 4.0733 | 3.0043 | 3.1433 | C6 | 2.3527 | 1.5135 | 1.0843 | 1.0790 | 1.0824 | 3.4565 | 2.6157 | 3.2448 | 3.6298 | 2.8400 | 3.0737 | 4.2700 | 4.0989 | 3.2874 | 3.0555 | H7 | 2.4202 | 2.0833 | 3.7917 | 4.2099 | 3.8111 | 3.4565 | 1.0823 | 2.5028 | 2.4725 | 3.0555 | 3.0507 | 2.4651 | 2.4547 | 2.1341 | 2.1406 | C8 | 2.3603 | 1.5235 | 2.9908 | 3.4983 | 2.8057 | 2.6157 | 1.0823 | 2.1752 | 2.1726 | 2.1803 | 2.1822 | 2.1580 | 2.1532 | 1.5336 | 1.5296 | H9 | 3.5861 | 2.7803 | 2.8155 | 4.2047 | 3.6134 | 3.2448 | 2.5028 | 2.1752 | 4.3195 | 1.7554 | 3.7989 | 3.7673 | 1.7498 | 3.4836 | 1.0841 | H10 | 3.1408 | 2.7160 | 4.4558 | 4.1910 | 3.4304 | 3.6298 | 2.4725 | 2.1726 | 4.3195 | 3.7920 | 1.7565 | 1.7527 | 3.7654 | 1.0829 | 3.4783 | H11 | 4.0122 | 2.8754 | 2.6155 | 3.9155 | 2.6451 | 2.8400 | 3.0555 | 2.1803 | 1.7554 | 3.7920 | 2.6216 | 3.1060 | 1.7484 | 2.7879 | 1.0838 | H12 | 3.7567 | 2.8150 | 3.7221 | 3.8653 | 2.4529 | 3.0737 | 3.0507 | 2.1822 | 3.7989 | 1.7565 | 2.6216 | 1.7490 | 3.1567 | 1.0842 | 2.8036 | H13 | 4.1708 | 3.4434 | 4.7806 | 5.1249 | 3.9492 | 4.2700 | 2.4651 | 2.1580 | 3.7673 | 1.7527 | 3.1060 | 1.7490 | 2.5745 | 1.0833 | 2.7666 | H14 | 4.3692 | 3.4739 | 3.9883 | 5.1467 | 4.0733 | 4.0989 | 2.4547 | 2.1532 | 1.7498 | 3.7654 | 1.7484 | 3.1567 | 2.5745 | 2.7815 | 1.0832 | C15 | 3.2708 | 2.5029 | 3.9261 | 4.0802 | 3.0043 | 3.2874 | 2.1341 | 1.5336 | 3.4836 | 1.0829 | 2.7879 | 1.0842 | 1.0833 | 2.7815 | 2.5335 | C16 | 3.5295 | 2.5479 | 2.9162 | 4.1012 | 3.1433 | 3.0555 | 2.1406 | 1.5296 | 1.0841 | 3.4783 | 1.0838 | 2.8036 | 2.7666 | 1.0832 | 2.5335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C6 | 120.599 | O1 | C2 | C8 | 120.475 | |
C2 | C6 | H3 | 109.270 | C2 | C6 | H4 | 109.278 | |
C2 | C6 | H5 | 111.793 | C2 | C8 | H7 | 104.895 | |
C2 | C8 | C15 | 109.910 | C2 | C8 | C16 | 113.128 | |
H3 | C6 | H4 | 108.959 | H3 | C6 | H5 | 107.448 | |
H4 | C6 | H5 | 110.034 | C6 | C2 | C8 | 118.925 | |
H7 | C8 | C15 | 108.100 | H7 | C8 | C16 | 108.875 | |
C8 | C15 | H10 | 111.097 | C8 | C15 | H12 | 111.793 | |
C8 | C15 | H13 | 109.912 | C8 | C16 | H9 | 111.521 | |
C8 | C16 | H11 | 111.948 | C8 | C16 | H14 | 109.807 | |
H9 | C16 | H11 | 108.138 | H9 | C16 | H14 | 107.682 | |
H10 | C15 | H12 | 108.288 | H10 | C15 | H13 | 108.016 | |
H11 | C16 | H14 | 107.570 | H12 | C15 | H13 | 107.593 | |
C15 | C8 | C16 | 111.597 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -1.726 | |||
2 | C | 2.040 | |||
3 | H | 0.276 | |||
4 | H | 0.407 | |||
5 | H | 0.352 | |||
6 | C | -1.117 | |||
7 | H | 0.345 | |||
8 | C | 0.473 | |||
9 | H | 0.322 | |||
10 | H | 0.206 | |||
11 | H | 0.444 | |||
12 | H | 0.554 | |||
13 | H | 0.380 | |||
14 | H | 0.403 | |||
15 | C | -1.798 | |||
16 | C | -1.561 |
x | y | z | Total | |
---|---|---|---|---|
-2.182 | 1.827 | 1.581 | 3.256 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.600 | -0.132 | -0.108 |
y | -0.132 | 8.896 | 0.274 |
z | -0.108 | 0.274 | 8.382 |
<r2> | 179.124 |
---|---|
(<r2>)1/2 | 13.384 |