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 | -63.493744 |
Energy at 298.15K | -63.502415 |
HF Energy | -63.493744 |
Nuclear repulsion energy | 160.525796 |
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 | 3346 | 3005 | 17.64 | |||
2 | A | 3303 | 2966 | 35.62 | |||
3 | A | 3277 | 2943 | 14.09 | |||
4 | A | 3233 | 2903 | 0.99 | |||
5 | A | 1998 | 1795 | 43.08 | |||
6 | A | 1616 | 1451 | 8.29 | |||
7 | A | 1606 | 1442 | 16.43 | |||
8 | A | 1593 | 1430 | 3.40 | |||
9 | A | 1541 | 1384 | 4.08 | |||
10 | A | 1384 | 1243 | 29.14 | |||
11 | A | 1248 | 1121 | 0.68 | |||
12 | A | 1182 | 1062 | 0.09 | |||
13 | A | 1029 | 924 | 1.07 | |||
14 | A | 854 | 767 | 0.05 | |||
15 | A | 671 | 603 | 0.53 | |||
16 | A | 517 | 464 | 13.58 | |||
17 | A | 330 | 297 | 0.61 | |||
18 | A | 165 | 148 | 0.98 | |||
19 | A | 152 | 137 | 1.00 | |||
20 | A | 47 | 42 | 10.22 | |||
21 | B | 3349 | 3007 | 26.51 | |||
22 | B | 3344 | 3003 | 24.61 | |||
23 | B | 3302 | 2966 | 8.83 | |||
24 | B | 3233 | 2903 | 22.70 | |||
25 | B | 1975 | 1774 | 496.15 | |||
26 | B | 1606 | 1442 | 2.16 | |||
27 | B | 1595 | 1433 | 25.08 | |||
28 | B | 1542 | 1385 | 57.62 | |||
29 | B | 1431 | 1285 | 93.39 | |||
30 | B | 1303 | 1170 | 115.68 | |||
31 | B | 1156 | 1038 | 6.39 | |||
32 | B | 1094 | 982 | 1.35 | |||
33 | B | 989 | 889 | 3.44 | |||
34 | B | 867 | 778 | 1.69 | |||
35 | B | 580 | 521 | 26.79 | |||
36 | B | 534 | 480 | 15.97 | |||
37 | B | 426 | 382 | 2.23 | |||
38 | B | 160 | 144 | 0.03 | |||
39 | B | 57 | 51 | 13.54 |
A | B | C |
---|---|---|
0.13956 | 0.06324 | 0.05020 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.993 |
C2 | 0.000 | 1.248 | 0.092 |
C3 | 0.000 | -1.248 | 0.092 |
C4 | -1.358 | 1.831 | -0.275 |
C5 | 1.358 | -1.831 | -0.275 |
O6 | 1.039 | 1.710 | -0.305 |
O7 | -1.039 | -1.710 | -0.305 |
H8 | -0.893 | -0.032 | 1.611 |
H9 | 0.893 | 0.032 | 1.611 |
H10 | -1.233 | 2.625 | -1.007 |
H11 | -2.006 | 1.047 | -0.669 |
H12 | -1.831 | 2.230 | 0.625 |
H13 | 1.233 | -2.625 | -1.007 |
H14 | 2.006 | -1.047 | -0.669 |
H15 | 1.831 | -2.230 | 0.625 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5387 | 1.5387 | 2.6086 | 2.6086 | 2.3847 | 2.3847 | 1.0863 | 1.0863 | 3.5227 | 2.8072 | 2.9084 | 3.5227 | 2.8072 | 2.9084 | C2 | 1.5387 | 2.4955 | 1.5233 | 3.3849 | 1.2044 | 3.1597 | 2.1771 | 2.1405 | 2.1507 | 2.1548 | 2.1447 | 4.2102 | 3.1416 | 3.9659 | C3 | 1.5387 | 2.4955 | 3.3849 | 1.5233 | 3.1597 | 1.2044 | 2.1405 | 2.1771 | 4.2102 | 3.1416 | 3.9659 | 2.1507 | 2.1548 | 2.1447 | C4 | 2.6086 | 1.5233 | 3.3849 | 4.5593 | 2.4005 | 3.5550 | 2.6912 | 3.4442 | 1.0868 | 1.0900 | 1.0921 | 5.2063 | 4.4448 | 5.2411 | C5 | 2.6086 | 3.3849 | 1.5233 | 4.5593 | 3.5550 | 2.4005 | 3.4442 | 2.6912 | 5.2063 | 4.4448 | 5.2411 | 1.0868 | 1.0900 | 1.0921 | O6 | 2.3847 | 1.2044 | 3.1597 | 2.4005 | 3.5550 | 4.0013 | 3.2302 | 2.5509 | 2.5483 | 3.1374 | 3.0611 | 4.3954 | 2.9442 | 4.1244 | O7 | 2.3847 | 3.1597 | 1.2044 | 3.5550 | 2.4005 | 4.0013 | 2.5509 | 3.2302 | 4.3954 | 2.9442 | 4.1244 | 2.5483 | 3.1374 | 3.0611 | H8 | 1.0863 | 2.1771 | 2.1405 | 2.6912 | 3.4442 | 3.2302 | 2.5509 | 1.7869 | 3.7449 | 2.7564 | 2.6393 | 4.2541 | 3.8249 | 3.6362 | H9 | 1.0863 | 2.1405 | 2.1771 | 3.4442 | 2.6912 | 2.5509 | 3.2302 | 1.7869 | 4.2541 | 3.8249 | 3.6362 | 3.7449 | 2.7564 | 2.6393 | H10 | 3.5227 | 2.1507 | 4.2102 | 1.0868 | 5.2063 | 2.5483 | 4.3954 | 3.7449 | 4.2541 | 1.7890 | 1.7818 | 5.8004 | 4.9084 | 5.9681 | H11 | 2.8072 | 2.1548 | 3.1416 | 1.0900 | 4.4448 | 3.1374 | 2.9442 | 2.7564 | 3.8249 | 1.7890 | 1.7611 | 4.9084 | 4.5258 | 5.2089 | H12 | 2.9084 | 2.1447 | 3.9659 | 1.0921 | 5.2411 | 3.0611 | 4.1244 | 2.6393 | 3.6362 | 1.7818 | 1.7611 | 5.9681 | 5.2089 | 5.7701 | H13 | 3.5227 | 4.2102 | 2.1507 | 5.2063 | 1.0868 | 4.3954 | 2.5483 | 4.2541 | 3.7449 | 5.8004 | 4.9084 | 5.9681 | 1.7890 | 1.7818 | H14 | 2.8072 | 3.1416 | 2.1548 | 4.4448 | 1.0900 | 2.9442 | 3.1374 | 3.8249 | 2.7564 | 4.9084 | 4.5258 | 5.2089 | 1.7890 | 1.7611 | H15 | 2.9084 | 3.9659 | 2.1447 | 5.2411 | 1.0921 | 4.1244 | 3.0611 | 3.6362 | 2.6393 | 5.9681 | 5.2089 | 5.7701 | 1.7818 | 1.7611 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 116.846 | C1 | C2 | O6 | 120.270 | |
C1 | C3 | C5 | 116.846 | C1 | C3 | O7 | 120.270 | |
C2 | C1 | C3 | 108.363 | C2 | C1 | H8 | 110.889 | |
C2 | C1 | H9 | 108.015 | C2 | C4 | H10 | 109.851 | |
C2 | C4 | H11 | 109.984 | C2 | C4 | H12 | 109.070 | |
C3 | C1 | H8 | 108.015 | C3 | C1 | H9 | 110.889 | |
C3 | C5 | H13 | 109.851 | C3 | C5 | H14 | 109.984 | |
C3 | C5 | H15 | 109.070 | C4 | C2 | O6 | 122.875 | |
C5 | C3 | O7 | 122.875 | H8 | C1 | H9 | 110.657 | |
H10 | C4 | H11 | 110.540 | H10 | C4 | H12 | 109.726 | |
H11 | C4 | H12 | 107.628 | H13 | C5 | H14 | 110.540 | |
H13 | C5 | H15 | 109.726 | H14 | C5 | H15 | 107.628 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.156 | |||
2 | C | -0.014 | |||
3 | C | -0.014 | |||
4 | C | -0.304 | |||
5 | C | -0.304 | |||
6 | O | -0.194 | |||
7 | O | -0.194 | |||
8 | H | 0.161 | |||
9 | H | 0.161 | |||
10 | H | 0.168 | |||
11 | H | 0.151 | |||
12 | H | 0.111 | |||
13 | H | 0.168 | |||
14 | H | 0.151 | |||
15 | H | 0.111 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.933 | 1.933 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.621 | 0.086 | 0.000 |
y | 0.086 | 8.110 | 0.000 |
z | 0.000 | 0.000 | 6.492 |
<r2> | 189.285 |
---|---|
(<r2>)1/2 | 13.758 |