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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -268.256296 |
Energy at 298.15K | -268.266625 |
Nuclear repulsion energy | 227.591312 |
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' | 3510 | 3099 | 1.45 | |||
2 | A' | 3375 | 2980 | 4.28 | |||
3 | A' | 3363 | 2969 | 1.77 | |||
4 | A' | 3343 | 2952 | 3.42 | |||
5 | A' | 3337 | 2947 | 2.27 | |||
6 | A' | 3188 | 2815 | 48.31 | |||
7 | A' | 1888 | 1667 | 36.00 | |||
8 | A' | 1697 | 1498 | 3.64 | |||
9 | A' | 1680 | 1484 | 0.89 | |||
10 | A' | 1665 | 1471 | 1.96 | |||
11 | A' | 1645 | 1453 | 5.52 | |||
12 | A' | 1578 | 1393 | 0.67 | |||
13 | A' | 1549 | 1368 | 0.15 | |||
14 | A' | 1492 | 1317 | 2.91 | |||
15 | A' | 1469 | 1297 | 30.64 | |||
16 | A' | 1376 | 1215 | 0.24 | |||
17 | A' | 1225 | 1082 | 9.64 | |||
18 | A' | 1166 | 1030 | 0.46 | |||
19 | A' | 1137 | 1004 | 1.22 | |||
20 | A' | 997 | 880 | 0.58 | |||
21 | A' | 952 | 840 | 8.99 | |||
22 | A' | 689 | 609 | 5.91 | |||
23 | A' | 405 | 357 | 0.67 | |||
24 | A' | 282 | 249 | 1.04 | |||
25 | A' | 129 | 114 | 1.69 | |||
26 | A" | 3511 | 3100 | 2.62 | |||
27 | A" | 3484 | 3077 | 2.90 | |||
28 | A" | 3467 | 3061 | 0.45 | |||
29 | A" | 3443 | 3041 | 0.07 | |||
30 | A" | 1684 | 1487 | 4.02 | |||
31 | A" | 1432 | 1265 | 0.01 | |||
32 | A" | 1409 | 1244 | 0.00 | |||
33 | A" | 1341 | 1184 | 0.07 | |||
34 | A" | 1213 | 1071 | 0.09 | |||
35 | A" | 1031 | 910 | 0.93 | |||
36 | A" | 897 | 792 | 0.55 | |||
37 | A" | 796 | 703 | 3.38 | |||
38 | A" | 730 | 644 | 7.83 | |||
39 | A" | 226 | 199 | 0.00 | |||
40 | A" | 154 | 136 | 0.34 | |||
41 | A" | 102 | 90 | 0.64 | |||
42 | A" | 55 | 48 | 0.82 |
A | B | C |
---|---|---|
0.32954 | 0.04773 | 0.04304 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.808 | -2.103 | 0.000 |
C2 | -0.410 | -1.139 | 0.000 |
C3 | 0.000 | 0.351 | 0.000 |
C4 | -1.227 | 1.297 | 0.000 |
C5 | -0.816 | 2.786 | 0.000 |
O6 | 2.001 | -1.748 | 0.000 |
H7 | 0.506 | -3.188 | 0.000 |
H8 | -1.028 | -1.371 | 0.885 |
H9 | -1.028 | -1.371 | -0.885 |
H10 | 0.623 | 0.554 | -0.885 |
H11 | 0.623 | 0.554 | 0.885 |
H12 | -1.846 | 1.087 | 0.886 |
H13 | -1.846 | 1.087 | -0.886 |
H14 | -1.704 | 3.433 | 0.000 |
H15 | -0.217 | 3.023 | -0.889 |
H16 | -0.217 | 3.023 | 0.889 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5535 | 2.5838 | 3.9624 | 5.1517 | 1.2453 | 1.1258 | 2.1650 | 2.1650 | 2.8070 | 2.8070 | 4.2437 | 4.2437 | 6.0789 | 5.3029 | 5.3029 | C2 | 1.5535 | 1.5451 | 2.5689 | 3.9454 | 2.4870 | 2.2449 | 1.1035 | 1.1035 | 2.1715 | 2.1715 | 2.7934 | 2.7934 | 4.7508 | 4.2600 | 4.2600 | C3 | 2.5838 | 1.5451 | 1.5490 | 2.5679 | 2.9002 | 3.5751 | 2.1916 | 2.1916 | 1.1009 | 1.1009 | 2.1763 | 2.1763 | 3.5212 | 2.8244 | 2.8244 | C4 | 3.9624 | 2.5689 | 1.5490 | 1.5443 | 4.4375 | 4.8081 | 2.8175 | 2.8175 | 2.1806 | 2.1806 | 1.1013 | 1.1013 | 2.1883 | 2.1883 | 2.1883 | C5 | 5.1517 | 3.9454 | 2.5679 | 1.5443 | 5.3380 | 6.1184 | 4.2548 | 4.2548 | 2.7989 | 2.7989 | 2.1749 | 2.1749 | 1.0981 | 1.0980 | 1.0980 | O6 | 1.2453 | 2.4870 | 2.9002 | 4.4375 | 5.3380 | 2.0756 | 3.1778 | 3.1778 | 2.8255 | 2.8255 | 4.8609 | 4.8609 | 6.3691 | 5.3363 | 5.3363 | H7 | 1.1258 | 2.2449 | 3.5751 | 4.8081 | 6.1184 | 2.0756 | 2.5372 | 2.5372 | 3.8472 | 3.8472 | 4.9597 | 4.9597 | 6.9797 | 6.3159 | 6.3159 | H8 | 2.1650 | 1.1035 | 2.1916 | 2.8175 | 4.2548 | 3.1778 | 2.5372 | 1.7690 | 3.0919 | 2.5356 | 2.5909 | 3.1381 | 4.9307 | 4.8070 | 4.4678 | H9 | 2.1650 | 1.1035 | 2.1916 | 2.8175 | 4.2548 | 3.1778 | 2.5372 | 1.7690 | 2.5356 | 3.0919 | 3.1381 | 2.5909 | 4.9307 | 4.4678 | 4.8070 | H10 | 2.8070 | 2.1715 | 1.1009 | 2.1806 | 2.7989 | 2.8255 | 3.8472 | 3.0919 | 2.5356 | 1.7696 | 3.0849 | 2.5259 | 3.8053 | 2.6079 | 3.1540 | H11 | 2.8070 | 2.1715 | 1.1009 | 2.1806 | 2.7989 | 2.8255 | 3.8472 | 2.5356 | 3.0919 | 1.7696 | 2.5259 | 3.0849 | 3.8053 | 3.1540 | 2.6079 | H12 | 4.2437 | 2.7934 | 2.1763 | 1.1013 | 2.1749 | 4.8609 | 4.9597 | 2.5909 | 3.1381 | 3.0849 | 2.5259 | 1.7722 | 2.5110 | 3.0905 | 2.5298 | H13 | 4.2437 | 2.7934 | 2.1763 | 1.1013 | 2.1749 | 4.8609 | 4.9597 | 3.1381 | 2.5909 | 2.5259 | 3.0849 | 1.7722 | 2.5110 | 2.5298 | 3.0905 | H14 | 6.0789 | 4.7508 | 3.5212 | 2.1883 | 1.0981 | 6.3691 | 6.9797 | 4.9307 | 4.9307 | 3.8053 | 3.8053 | 2.5110 | 2.5110 | 1.7798 | 1.7798 | H15 | 5.3029 | 4.2600 | 2.8244 | 2.1883 | 1.0980 | 5.3363 | 6.3159 | 4.8070 | 4.4678 | 2.6079 | 3.1540 | 3.0905 | 2.5298 | 1.7798 | 1.7783 | H16 | 5.3029 | 4.2600 | 2.8244 | 2.1883 | 1.0980 | 5.3363 | 6.3159 | 4.4678 | 4.8070 | 3.1540 | 2.6079 | 2.5298 | 3.0905 | 1.7798 | 1.7783 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.995 | C1 | C2 | H8 | 107.943 | |
C1 | C2 | H9 | 107.943 | C2 | C1 | O6 | 125.040 | |
C2 | C1 | H7 | 112.857 | C2 | C3 | C4 | 112.243 | |
C2 | C3 | H10 | 109.148 | C2 | C3 | H11 | 109.148 | |
C3 | C2 | H8 | 110.568 | C3 | C2 | H9 | 110.568 | |
C3 | C4 | C5 | 112.225 | C3 | C4 | H12 | 109.229 | |
C3 | C4 | H13 | 109.229 | C4 | C3 | H10 | 109.591 | |
C4 | C3 | H11 | 109.591 | C4 | C5 | H14 | 110.683 | |
C4 | C5 | H15 | 110.688 | C4 | C5 | H16 | 110.688 | |
C5 | C4 | H12 | 109.445 | C5 | C4 | H13 | 109.445 | |
O6 | C1 | H7 | 122.102 | H8 | C2 | H9 | 106.565 | |
H10 | C3 | H11 | 106.977 | H12 | C4 | H13 | 107.135 | |
H14 | C5 | H15 | 108.273 | H14 | C5 | H16 | 108.273 | |
H15 | C5 | H16 | 108.142 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.087 | |||
2 | C | -0.160 | |||
3 | C | -0.136 | |||
4 | C | -0.135 | |||
5 | C | -0.227 | |||
6 | O | -0.173 | |||
7 | H | 0.058 | |||
8 | H | 0.082 | |||
9 | H | 0.082 | |||
10 | H | 0.077 | |||
11 | H | 0.077 | |||
12 | H | 0.070 | |||
13 | H | 0.070 | |||
14 | H | 0.076 | |||
15 | H | 0.075 | |||
16 | H | 0.075 |
x | y | z | Total | |
---|---|---|---|---|
-1.619 | -0.115 | 0.000 | 1.623 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.728 | -0.227 | 0.000 |
y | -0.227 | 4.808 | 0.000 |
z | 0.000 | 0.000 | 3.381 |
<r2> | 254.919 |
---|---|
(<r2>)1/2 | 15.966 |