Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -343.890114 |
Energy at 298.15K | -343.898772 |
HF Energy | -343.890114 |
Nuclear repulsion energy | 296.448283 |
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 | 3164 | 3053 | 8.09 | |||
2 | A | 3111 | 3002 | 2.37 | |||
3 | A | 3104 | 2995 | 2.69 | |||
4 | A | 3050 | 2943 | 0.19 | |||
5 | A | 1759 | 1697 | 10.80 | |||
6 | A | 1539 | 1485 | 21.74 | |||
7 | A | 1532 | 1478 | 1.64 | |||
8 | A | 1511 | 1458 | 16.38 | |||
9 | A | 1436 | 1386 | 5.08 | |||
10 | A | 1278 | 1234 | 29.40 | |||
11 | A | 1161 | 1120 | 5.93 | |||
12 | A | 1123 | 1084 | 3.59 | |||
13 | A | 948 | 915 | 2.58 | |||
14 | A | 785 | 758 | 0.02 | |||
15 | A | 639 | 617 | 1.38 | |||
16 | A | 475 | 458 | 5.38 | |||
17 | A | 339 | 327 | 0.96 | |||
18 | A | 215 | 208 | 0.33 | |||
19 | A | 154 | 149 | 0.37 | |||
20 | A | 76 | 73 | 6.24 | |||
21 | B | 3183 | 3071 | 3.65 | |||
22 | B | 3164 | 3053 | 5.95 | |||
23 | B | 3104 | 2995 | 0.01 | |||
24 | B | 3050 | 2942 | 3.29 | |||
25 | B | 1735 | 1674 | 177.29 | |||
26 | B | 1539 | 1485 | 6.79 | |||
27 | B | 1527 | 1473 | 33.39 | |||
28 | B | 1437 | 1386 | 115.47 | |||
29 | B | 1284 | 1239 | 53.87 | |||
30 | B | 1176 | 1135 | 219.02 | |||
31 | B | 1079 | 1041 | 23.73 | |||
32 | B | 1049 | 1012 | 1.21 | |||
33 | B | 893 | 861 | 46.83 | |||
34 | B | 775 | 748 | 12.84 | |||
35 | B | 544 | 525 | 22.62 | |||
36 | B | 510 | 492 | 5.12 | |||
37 | B | 427 | 412 | 0.68 | |||
38 | B | 215 | 207 | 1.40 | |||
39 | B | 43 | 41 | 11.91 |
A | B | C |
---|---|---|
0.13085 | 0.06862 | 0.05307 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.054 |
C2 | 0.000 | 1.221 | 0.115 |
C3 | 0.000 | -1.221 | 0.115 |
C4 | -1.393 | 1.630 | -0.319 |
C5 | 1.393 | -1.630 | -0.319 |
O6 | 1.048 | 1.724 | -0.296 |
O7 | -1.048 | -1.724 | -0.296 |
H8 | -0.905 | -0.013 | 1.663 |
H9 | 0.905 | 0.013 | 1.663 |
H10 | -1.343 | 2.336 | -1.150 |
H11 | -1.950 | 0.729 | -0.605 |
H12 | -1.922 | 2.093 | 0.523 |
H13 | 1.343 | -2.336 | -1.150 |
H14 | 1.950 | -0.729 | -0.605 |
H15 | 1.922 | -2.093 | 0.523 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5407 | 1.5407 | 2.5467 | 2.5467 | 2.4273 | 2.4273 | 1.0910 | 1.0910 | 3.4816 | 2.6621 | 2.8910 | 3.4816 | 2.6621 | 2.8910 | C2 | 1.5407 | 2.4420 | 1.5156 | 3.2030 | 1.2325 | 3.1525 | 2.1774 | 2.1624 | 2.1560 | 2.1360 | 2.1498 | 4.0071 | 2.8501 | 3.8531 | C3 | 1.5407 | 2.4420 | 3.2030 | 1.5156 | 3.1525 | 1.2325 | 2.1624 | 2.1774 | 4.0071 | 2.8501 | 3.8531 | 2.1560 | 2.1360 | 2.1498 | C4 | 2.5467 | 1.5156 | 3.2030 | 4.2889 | 2.4430 | 3.3718 | 2.6213 | 3.4392 | 1.0913 | 1.0971 | 1.0975 | 4.8897 | 4.1018 | 5.0563 | C5 | 2.5467 | 3.2030 | 1.5156 | 4.2889 | 3.3718 | 2.4430 | 3.4392 | 2.6213 | 4.8897 | 4.1018 | 5.0563 | 1.0913 | 1.0971 | 1.0975 | O6 | 2.4273 | 1.2325 | 3.1525 | 2.4430 | 3.3718 | 4.0346 | 3.2664 | 2.6046 | 2.6121 | 3.1738 | 3.1026 | 4.1592 | 2.6317 | 4.0008 | O7 | 2.4273 | 3.1525 | 1.2325 | 3.3718 | 2.4430 | 4.0346 | 2.6046 | 3.2664 | 4.1592 | 2.6317 | 4.0008 | 2.6121 | 3.1738 | 3.1026 | H8 | 1.0910 | 2.1774 | 2.1624 | 2.6213 | 3.4392 | 3.2664 | 2.6046 | 1.8103 | 3.6917 | 2.6053 | 2.6023 | 4.2857 | 3.7159 | 3.6902 | H9 | 1.0910 | 2.1624 | 2.1774 | 3.4392 | 2.6213 | 2.6046 | 3.2664 | 1.8103 | 4.2857 | 3.7159 | 3.6902 | 3.6917 | 2.6053 | 2.6023 | H10 | 3.4816 | 2.1560 | 4.0071 | 1.0913 | 4.8897 | 2.6121 | 4.1592 | 3.6917 | 4.2857 | 1.8022 | 1.7876 | 5.3892 | 4.5319 | 5.7517 | H11 | 2.6621 | 2.1360 | 2.8501 | 1.0971 | 4.1018 | 3.1738 | 2.6317 | 2.6053 | 3.7159 | 1.8022 | 1.7708 | 4.5319 | 4.1638 | 4.9225 | H12 | 2.8910 | 2.1498 | 3.8531 | 1.0975 | 5.0563 | 3.1026 | 4.0008 | 2.6023 | 3.6902 | 1.7876 | 1.7708 | 5.7517 | 4.9225 | 5.6837 | H13 | 3.4816 | 4.0071 | 2.1560 | 4.8897 | 1.0913 | 4.1592 | 2.6121 | 4.2857 | 3.6917 | 5.3892 | 4.5319 | 5.7517 | 1.8022 | 1.7876 | H14 | 2.6621 | 2.8501 | 2.1360 | 4.1018 | 1.0971 | 2.6317 | 3.1738 | 3.7159 | 2.6053 | 4.5319 | 4.1638 | 4.9225 | 1.8022 | 1.7708 | H15 | 2.8910 | 3.8531 | 2.1498 | 5.0563 | 1.0975 | 4.0008 | 3.1026 | 3.6902 | 2.6023 | 5.7517 | 4.9225 | 5.6837 | 1.7876 | 1.7708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 112.871 | C1 | C2 | O6 | 121.759 | |
C1 | C3 | C5 | 112.871 | C1 | C3 | O7 | 121.759 | |
C2 | C1 | C3 | 104.845 | C2 | C1 | H8 | 110.500 | |
C2 | C1 | H9 | 109.314 | C2 | C4 | H10 | 110.531 | |
C2 | C4 | H11 | 108.619 | C2 | C4 | H12 | 109.672 | |
C3 | C1 | H8 | 109.314 | C3 | C1 | H9 | 110.500 | |
C3 | C5 | H13 | 110.531 | C3 | C5 | H14 | 108.619 | |
C3 | C5 | H15 | 109.672 | C4 | C2 | O6 | 125.169 | |
C5 | C3 | O7 | 125.169 | H8 | C1 | H9 | 112.122 | |
H10 | C4 | H11 | 110.875 | H10 | C4 | H12 | 109.507 | |
H11 | C4 | H12 | 107.579 | H13 | C5 | H14 | 110.875 | |
H13 | C5 | H15 | 109.507 | H14 | C5 | H15 | 107.579 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.548 | |||
2 | C | 0.430 | |||
3 | C | 0.430 | |||
4 | C | -0.635 | |||
5 | C | -0.635 | |||
6 | O | -0.434 | |||
7 | O | -0.434 | |||
8 | H | 0.230 | |||
9 | H | 0.230 | |||
10 | H | 0.225 | |||
11 | H | 0.236 | |||
12 | H | 0.223 | |||
13 | H | 0.225 | |||
14 | H | 0.236 | |||
15 | H | 0.223 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.430 | 1.430 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.447 | -0.246 | 0.000 |
y | -0.246 | 8.341 | 0.000 |
z | 0.000 | 0.000 | 6.294 |
<r2> | 225.078 |
---|---|
(<r2>)1/2 | 15.003 |