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 | -345.762080 |
Energy at 298.15K | -345.770326 |
HF Energy | -345.762080 |
Nuclear repulsion energy | 293.017802 |
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 | 3065 | 3058 | 12.91 | |||
2 | A | 3007 | 2999 | 12.12 | |||
3 | A | 2994 | 2987 | 5.12 | |||
4 | A | 2957 | 2949 | 0.45 | |||
5 | A | 1724 | 1720 | 19.70 | |||
6 | A | 1455 | 1451 | 0.90 | |||
7 | A | 1451 | 1447 | 21.06 | |||
8 | A | 1438 | 1435 | 9.06 | |||
9 | A | 1357 | 1354 | 3.88 | |||
10 | A | 1232 | 1229 | 23.53 | |||
11 | A | 1114 | 1112 | 3.13 | |||
12 | A | 1049 | 1046 | 0.55 | |||
13 | A | 903 | 901 | 3.24 | |||
14 | A | 752 | 750 | 0.28 | |||
15 | A | 604 | 603 | 2.30 | |||
16 | A | 470 | 469 | 4.30 | |||
17 | A | 314 | 313 | 0.72 | |||
18 | A | 167 | 167 | 0.09 | |||
19 | A | 140 | 140 | 0.93 | |||
20 | A | 64 | 64 | 6.64 | |||
21 | B | 3065 | 3058 | 16.54 | |||
22 | B | 3056 | 3048 | 11.40 | |||
23 | B | 3007 | 2999 | 1.67 | |||
24 | B | 2956 | 2949 | 7.29 | |||
25 | B | 1695 | 1691 | 306.57 | |||
26 | B | 1451 | 1447 | 0.90 | |||
27 | B | 1448 | 1445 | 33.20 | |||
28 | B | 1357 | 1354 | 82.47 | |||
29 | B | 1213 | 1210 | 65.21 | |||
30 | B | 1136 | 1133 | 232.03 | |||
31 | B | 1031 | 1028 | 24.49 | |||
32 | B | 977 | 975 | 1.64 | |||
33 | B | 850 | 847 | 55.78 | |||
34 | B | 756 | 754 | 23.39 | |||
35 | B | 532 | 530 | 25.72 | |||
36 | B | 483 | 482 | 0.69 | |||
37 | B | 402 | 401 | 1.00 | |||
38 | B | 168 | 167 | 0.45 | |||
39 | B | 42 | 42 | 8.90 |
A | B | C |
---|---|---|
0.13578 | 0.06329 | 0.04996 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.009 |
C2 | 0.000 | 1.257 | 0.100 |
C3 | 0.000 | -1.257 | 0.100 |
C4 | -1.372 | 1.793 | -0.289 |
C5 | 1.372 | -1.793 | -0.289 |
O6 | 1.047 | 1.739 | -0.302 |
O7 | -1.047 | -1.739 | -0.302 |
H8 | -0.902 | -0.034 | 1.633 |
H9 | 0.902 | 0.034 | 1.633 |
H10 | -1.273 | 2.566 | -1.059 |
H11 | -2.015 | 0.974 | -0.645 |
H12 | -1.871 | 2.224 | 0.595 |
H13 | 1.273 | -2.566 | -1.059 |
H14 | 2.015 | -0.974 | -0.645 |
H15 | 1.871 | -2.224 | 0.595 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5513 | 1.5513 | 2.6039 | 2.6039 | 2.4166 | 2.4166 | 1.0976 | 1.0976 | 3.5328 | 2.7832 | 2.9355 | 3.5328 | 2.7832 | 2.9355 | C2 | 1.5513 | 2.5139 | 1.5231 | 3.3669 | 1.2208 | 3.1994 | 2.1981 | 2.1590 | 2.1626 | 2.1671 | 2.1634 | 4.1926 | 3.0975 | 3.9827 | C3 | 1.5513 | 2.5139 | 3.3669 | 1.5231 | 3.1994 | 1.2208 | 2.1590 | 2.1981 | 4.1926 | 3.0975 | 3.9827 | 2.1626 | 2.1671 | 2.1634 | C4 | 2.6039 | 1.5231 | 3.3669 | 4.5155 | 2.4194 | 3.5477 | 2.6930 | 3.4580 | 1.0959 | 1.1011 | 1.1023 | 5.1566 | 4.3885 | 5.2376 | C5 | 2.6039 | 3.3669 | 1.5231 | 4.5155 | 3.5477 | 2.4194 | 3.4580 | 2.6930 | 5.1566 | 4.3885 | 5.2376 | 1.0959 | 1.1011 | 1.1023 | O6 | 2.4166 | 1.2208 | 3.1994 | 2.4194 | 3.5477 | 4.0606 | 3.2694 | 2.5836 | 2.5765 | 3.1752 | 3.0909 | 4.3773 | 2.9017 | 4.1462 | O7 | 2.4166 | 3.1994 | 1.2208 | 3.5477 | 2.4194 | 4.0606 | 2.5836 | 3.2694 | 4.3773 | 2.9017 | 4.1462 | 2.5765 | 3.1752 | 3.0909 | H8 | 1.0976 | 2.1981 | 2.1590 | 2.6930 | 3.4580 | 3.2694 | 2.5836 | 1.8052 | 3.7612 | 2.7290 | 2.6673 | 4.2884 | 3.8192 | 3.6827 | H9 | 1.0976 | 2.1590 | 2.1981 | 3.4580 | 2.6930 | 2.5836 | 3.2694 | 1.8052 | 4.2884 | 3.8192 | 3.6827 | 3.7612 | 2.7290 | 2.6673 | H10 | 3.5328 | 2.1626 | 4.1926 | 1.0959 | 5.1566 | 2.5765 | 4.3773 | 3.7612 | 4.2884 | 1.8045 | 1.7921 | 5.7285 | 4.8493 | 5.9634 | H11 | 2.7832 | 2.1671 | 3.0975 | 1.1011 | 4.3885 | 3.1752 | 2.9017 | 2.7290 | 3.8192 | 1.8045 | 1.7665 | 4.8493 | 4.4769 | 5.1835 | H12 | 2.9355 | 2.1634 | 3.9827 | 1.1023 | 5.2376 | 3.0909 | 4.1462 | 2.6673 | 3.6827 | 1.7921 | 1.7665 | 5.9634 | 5.1835 | 5.8123 | H13 | 3.5328 | 4.1926 | 2.1626 | 5.1566 | 1.0959 | 4.3773 | 2.5765 | 4.2884 | 3.7612 | 5.7285 | 4.8493 | 5.9634 | 1.8045 | 1.7921 | H14 | 2.7832 | 3.0975 | 2.1671 | 4.3885 | 1.1011 | 2.9017 | 3.1752 | 3.8192 | 2.7290 | 4.8493 | 4.4769 | 5.1835 | 1.8045 | 1.7665 | H15 | 2.9355 | 3.9827 | 2.1634 | 5.2376 | 1.1023 | 4.1462 | 3.0909 | 3.6827 | 2.6673 | 5.9634 | 5.1835 | 5.8123 | 1.7921 | 1.7665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 115.762 | C1 | C2 | O6 | 120.868 | |
C1 | C3 | C5 | 115.762 | C1 | C3 | O7 | 120.868 | |
C2 | C1 | C3 | 108.250 | C2 | C1 | H8 | 111.008 | |
C2 | C1 | H9 | 107.960 | C2 | C4 | H10 | 110.255 | |
C2 | C4 | H11 | 110.309 | C2 | C4 | H12 | 109.946 | |
C3 | C1 | H8 | 107.960 | C3 | C1 | H9 | 111.008 | |
C3 | C5 | H13 | 110.255 | C3 | C5 | H14 | 110.309 | |
C3 | C5 | H15 | 109.946 | C4 | C2 | O6 | 123.325 | |
C5 | C3 | O7 | 123.325 | H8 | C1 | H9 | 110.643 | |
H10 | C4 | H11 | 110.443 | H10 | C4 | H12 | 109.223 | |
H11 | C4 | H12 | 106.592 | H13 | C5 | H14 | 110.443 | |
H13 | C5 | H15 | 109.223 | H14 | C5 | H15 | 106.592 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.532 | |||
2 | C | 0.281 | |||
3 | C | 0.281 | |||
4 | C | -0.657 | |||
5 | C | -0.657 | |||
6 | O | -0.260 | |||
7 | O | -0.260 | |||
8 | H | 0.225 | |||
9 | H | 0.225 | |||
10 | H | 0.224 | |||
11 | H | 0.231 | |||
12 | H | 0.220 | |||
13 | H | 0.224 | |||
14 | H | 0.231 | |||
15 | H | 0.220 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.503 | 1.503 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.075 | -0.659 | 0.000 |
y | -0.659 | 10.738 | 0.000 |
z | 0.000 | 0.000 | 7.596 |
<r2> | 236.205 |
---|---|
(<r2>)1/2 | 15.369 |