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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -267.368098 |
Energy at 298.15K | -267.378029 |
HF Energy | -267.368098 |
Nuclear repulsion energy | 235.425277 |
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 | 3288 | 2977 | 6.83 | |||
2 | A | 3281 | 2972 | 16.45 | |||
3 | A | 3222 | 2918 | 17.86 | |||
4 | A | 3213 | 2909 | 6.40 | |||
5 | A | 1958 | 1773 | 194.93 | |||
6 | A | 1663 | 1506 | 2.13 | |||
7 | A | 1610 | 1458 | 0.82 | |||
8 | A | 1481 | 1341 | 0.33 | |||
9 | A | 1452 | 1315 | 4.23 | |||
10 | A | 1356 | 1228 | 0.03 | |||
11 | A | 1290 | 1168 | 0.77 | |||
12 | A | 1097 | 993 | 0.86 | |||
13 | A | 1083 | 980 | 0.00 | |||
14 | A | 932 | 844 | 0.63 | |||
15 | A | 868 | 786 | 0.01 | |||
16 | A | 757 | 686 | 0.22 | |||
17 | A | 610 | 553 | 6.39 | |||
18 | A | 248 | 224 | 0.03 | |||
19 | B | 3293 | 2982 | 29.38 | |||
20 | B | 3282 | 2972 | 18.59 | |||
21 | B | 3227 | 2922 | 31.57 | |||
22 | B | 3211 | 2908 | 7.03 | |||
23 | B | 1652 | 1496 | 7.78 | |||
24 | B | 1609 | 1457 | 26.13 | |||
25 | B | 1487 | 1346 | 0.26 | |||
26 | B | 1453 | 1316 | 0.92 | |||
27 | B | 1391 | 1260 | 0.15 | |||
28 | B | 1317 | 1193 | 0.61 | |||
29 | B | 1217 | 1102 | 77.48 | |||
30 | B | 1039 | 941 | 11.18 | |||
31 | B | 1007 | 912 | 12.96 | |||
32 | B | 915 | 829 | 11.12 | |||
33 | B | 633 | 574 | 3.78 | |||
34 | B | 510 | 462 | 1.39 | |||
35 | B | 480 | 435 | 11.29 | |||
36 | B | 95 | 86 | 5.74 |
A | B | C |
---|---|---|
0.22078 | 0.11155 | 0.08011 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.132 |
C2 | 0.000 | 0.000 | 0.925 |
C3 | 0.000 | 1.242 | 0.032 |
C4 | 0.000 | -1.242 | 0.032 |
C5 | 0.312 | 0.711 | -1.380 |
C6 | -0.312 | -0.711 | -1.380 |
H7 | -0.995 | 1.677 | 0.063 |
H8 | 0.995 | -1.677 | 0.063 |
H9 | 0.701 | 1.978 | 0.401 |
H10 | -0.701 | -1.978 | 0.401 |
H11 | -0.092 | 1.340 | -2.161 |
H12 | 0.092 | -1.340 | -2.161 |
H13 | 1.384 | 0.634 | -1.518 |
H14 | -1.384 | -0.634 | -1.518 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2067 | 2.4394 | 2.4394 | 3.5966 | 3.5966 | 2.8429 | 2.8429 | 2.7201 | 2.7201 | 4.4977 | 4.4977 | 3.9549 | 3.9549 | C2 | 1.2067 | 1.5298 | 1.5298 | 2.4324 | 2.4324 | 2.1321 | 2.1321 | 2.1631 | 2.1631 | 3.3654 | 3.3654 | 2.8790 | 2.8790 | C3 | 2.4394 | 1.5298 | 2.4846 | 1.5410 | 2.4305 | 1.0866 | 3.0844 | 1.0810 | 3.3164 | 2.1971 | 3.3891 | 2.1657 | 2.8005 | C4 | 2.4394 | 1.5298 | 2.4846 | 2.4305 | 1.5410 | 3.0844 | 1.0866 | 3.3164 | 1.0810 | 3.3891 | 2.1971 | 2.8005 | 2.1657 | C5 | 3.5966 | 2.4324 | 1.5410 | 2.4305 | 1.5525 | 2.1737 | 2.8727 | 2.2204 | 3.3807 | 1.0806 | 2.2054 | 1.0842 | 2.1693 | C6 | 3.5966 | 2.4324 | 2.4305 | 1.5410 | 1.5525 | 2.8727 | 2.1737 | 3.3807 | 2.2204 | 2.2054 | 1.0806 | 2.1693 | 1.0842 | H7 | 2.8429 | 2.1321 | 1.0866 | 3.0844 | 2.1737 | 2.8727 | 3.9002 | 1.7556 | 3.6825 | 2.4240 | 3.9024 | 3.0415 | 2.8275 | H8 | 2.8429 | 2.1321 | 3.0844 | 1.0866 | 2.8727 | 2.1737 | 3.9002 | 3.6825 | 1.7556 | 3.9024 | 2.4240 | 2.8275 | 3.0415 | H9 | 2.7201 | 2.1631 | 1.0810 | 3.3164 | 2.2204 | 3.3807 | 1.7556 | 3.6825 | 4.1973 | 2.7565 | 4.2361 | 2.4407 | 3.8546 | H10 | 2.7201 | 2.1631 | 3.3164 | 1.0810 | 3.3807 | 2.2204 | 3.6825 | 1.7556 | 4.1973 | 4.2361 | 2.7565 | 3.8546 | 2.4407 | H11 | 4.4977 | 3.3654 | 2.1971 | 3.3891 | 1.0806 | 2.2054 | 2.4240 | 3.9024 | 2.7565 | 4.2361 | 2.6862 | 1.7575 | 2.4459 | H12 | 4.4977 | 3.3654 | 3.3891 | 2.1971 | 2.2054 | 1.0806 | 3.9024 | 2.4240 | 4.2361 | 2.7565 | 2.6862 | 2.4459 | 1.7575 | H13 | 3.9549 | 2.8790 | 2.1657 | 2.8005 | 1.0842 | 2.1693 | 3.0415 | 2.8275 | 2.4407 | 3.8546 | 1.7575 | 2.4459 | 3.0456 | H14 | 3.9549 | 2.8790 | 2.8005 | 2.1657 | 2.1693 | 1.0842 | 2.8275 | 3.0415 | 3.8546 | 2.4407 | 2.4459 | 1.7575 | 3.0456 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 125.701 | O1 | C2 | C4 | 125.701 | |
C2 | C3 | C5 | 104.764 | C2 | C3 | H7 | 107.956 | |
C2 | C3 | H9 | 110.715 | C2 | C4 | C6 | 104.764 | |
C2 | C4 | H8 | 107.956 | C2 | C4 | H10 | 110.715 | |
C3 | C2 | C4 | 108.599 | C3 | C5 | C6 | 103.567 | |
C3 | C5 | H11 | 112.698 | C3 | C5 | H13 | 109.950 | |
C4 | C6 | C5 | 103.567 | C4 | C6 | H12 | 112.698 | |
C4 | C6 | H14 | 109.950 | C5 | C3 | H7 | 110.439 | |
C5 | C3 | H9 | 114.601 | C5 | C6 | H12 | 112.538 | |
C5 | C6 | H14 | 109.435 | C6 | C4 | H8 | 110.439 | |
C6 | C4 | H10 | 114.601 | C6 | C5 | H11 | 112.538 | |
C6 | C5 | H13 | 109.435 | H7 | C3 | H9 | 108.175 | |
H8 | C4 | H10 | 108.175 | H11 | C5 | H13 | 108.557 | |
H12 | C6 | H14 | 108.557 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.565 | |||
2 | C | 0.573 | |||
3 | C | -0.526 | |||
4 | C | -0.526 | |||
5 | C | -0.431 | |||
6 | C | -0.431 | |||
7 | H | 0.253 | |||
8 | H | 0.253 | |||
9 | H | 0.255 | |||
10 | H | 0.255 | |||
11 | H | 0.225 | |||
12 | H | 0.225 | |||
13 | H | 0.220 | |||
14 | H | 0.220 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.215 | 3.215 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.817 | 0.033 | 0.000 |
y | 0.033 | 6.915 | 0.000 |
z | 0.000 | 0.000 | 7.709 |
<r2> | 153.421 |
---|---|
(<r2>)1/2 | 12.386 |