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 | -345.385497 |
Energy at 298.15K | -345.393774 |
HF Energy | -345.385497 |
Nuclear repulsion energy | 294.868117 |
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 | 3114 | 3071 | 6.38 | |||
2 | A | 3051 | 3009 | 3.59 | |||
3 | A | 3022 | 2980 | 2.08 | |||
4 | A | 2982 | 2941 | 0.15 | |||
5 | A | 1766 | 1742 | 16.24 | |||
6 | A | 1436 | 1417 | 11.63 | |||
7 | A | 1433 | 1413 | 10.90 | |||
8 | A | 1419 | 1399 | 7.30 | |||
9 | A | 1341 | 1322 | 7.91 | |||
10 | A | 1233 | 1216 | 26.18 | |||
11 | A | 1103 | 1088 | 1.76 | |||
12 | A | 1036 | 1022 | 0.88 | |||
13 | A | 908 | 895 | 0.84 | |||
14 | A | 769 | 758 | 0.22 | |||
15 | A | 605 | 596 | 1.95 | |||
16 | A | 470 | 464 | 4.41 | |||
17 | A | 316 | 311 | 0.88 | |||
18 | A | 176 | 174 | 0.35 | |||
19 | A | 138 | 136 | 0.61 | |||
20 | A | 68 | 67 | 6.61 | |||
21 | B | 3114 | 3071 | 5.97 | |||
22 | B | 3098 | 3056 | 5.02 | |||
23 | B | 3051 | 3009 | 0.09 | |||
24 | B | 2981 | 2940 | 3.07 | |||
25 | B | 1738 | 1714 | 286.60 | |||
26 | B | 1433 | 1414 | 1.59 | |||
27 | B | 1428 | 1408 | 23.52 | |||
28 | B | 1340 | 1321 | 103.22 | |||
29 | B | 1188 | 1172 | 127.07 | |||
30 | B | 1148 | 1132 | 193.63 | |||
31 | B | 1023 | 1009 | 10.55 | |||
32 | B | 960 | 947 | 1.16 | |||
33 | B | 862 | 850 | 30.58 | |||
34 | B | 786 | 775 | 15.88 | |||
35 | B | 527 | 520 | 25.33 | |||
36 | B | 482 | 475 | 0.63 | |||
37 | B | 401 | 395 | 1.24 | |||
38 | B | 177 | 174 | 0.77 | |||
39 | B | 46 | 45 | 9.81 |
A | B | C |
---|---|---|
0.13448 | 0.06557 | 0.05143 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.027 |
C2 | 0.000 | 1.238 | 0.109 |
C3 | 0.000 | -1.238 | 0.109 |
C4 | -1.367 | 1.733 | -0.312 |
C5 | 1.367 | -1.733 | -0.312 |
O6 | 1.051 | 1.725 | -0.289 |
O7 | -1.051 | -1.725 | -0.289 |
H8 | -0.908 | -0.031 | 1.648 |
H9 | 0.908 | 0.031 | 1.648 |
H10 | -1.274 | 2.493 | -1.098 |
H11 | -1.975 | 0.879 | -0.660 |
H12 | -1.895 | 2.161 | 0.558 |
H13 | 1.274 | -2.493 | -1.098 |
H14 | 1.975 | -0.879 | -0.660 |
H15 | 1.895 | -2.161 | 0.558 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5407 | 1.5407 | 2.5810 | 2.5810 | 2.4111 | 2.4111 | 1.1001 | 1.1001 | 3.5150 | 2.7421 | 2.9127 | 3.5150 | 2.7421 | 2.9127 | C2 | 1.5407 | 2.4752 | 1.5135 | 3.2966 | 1.2253 | 3.1690 | 2.1911 | 2.1554 | 2.1582 | 2.1495 | 2.1558 | 4.1232 | 2.9957 | 3.9175 | C3 | 1.5407 | 2.4752 | 3.2966 | 1.5135 | 3.1690 | 1.2253 | 2.1554 | 2.1911 | 4.1232 | 2.9957 | 3.9175 | 2.1582 | 2.1495 | 2.1558 | C4 | 2.5810 | 1.5135 | 3.2966 | 4.4139 | 2.4183 | 3.4725 | 2.6760 | 3.4505 | 1.0981 | 1.1041 | 1.1041 | 5.0452 | 4.2560 | 5.1539 | C5 | 2.5810 | 3.2966 | 1.5135 | 4.4139 | 3.4725 | 2.4183 | 3.4505 | 2.6760 | 5.0452 | 4.2560 | 5.1539 | 1.0981 | 1.1041 | 1.1041 | O6 | 2.4111 | 1.2253 | 3.1690 | 2.4183 | 3.4725 | 4.0407 | 3.2670 | 2.5771 | 2.5791 | 3.1640 | 3.0967 | 4.3014 | 2.7886 | 4.0666 | O7 | 2.4111 | 3.1690 | 1.2253 | 3.4725 | 2.4183 | 4.0407 | 2.5771 | 3.2670 | 4.3014 | 2.7886 | 4.0666 | 2.5791 | 3.1640 | 3.0967 | H8 | 1.1001 | 2.1911 | 2.1554 | 2.6760 | 3.4505 | 3.2670 | 2.5771 | 1.8161 | 3.7479 | 2.7008 | 2.6403 | 4.2849 | 3.7886 | 3.6852 | H9 | 1.1001 | 2.1554 | 2.1911 | 3.4505 | 2.6760 | 2.5771 | 3.2670 | 1.8161 | 4.2849 | 3.7886 | 3.6852 | 3.7479 | 2.7008 | 2.6403 | H10 | 3.5150 | 2.1582 | 4.1232 | 1.0981 | 5.0452 | 2.5791 | 4.3014 | 3.7479 | 4.2849 | 1.8132 | 1.7994 | 5.6004 | 4.7039 | 5.8699 | H11 | 2.7421 | 2.1495 | 2.9957 | 1.1041 | 4.2560 | 3.1640 | 2.7886 | 2.7008 | 3.7886 | 1.8132 | 1.7701 | 4.7039 | 4.3240 | 5.0705 | H12 | 2.9127 | 2.1558 | 3.9175 | 1.1041 | 5.1539 | 3.0967 | 4.0666 | 2.6403 | 3.6852 | 1.7994 | 1.7701 | 5.8699 | 5.0705 | 5.7495 | H13 | 3.5150 | 4.1232 | 2.1582 | 5.0452 | 1.0981 | 4.3014 | 2.5791 | 4.2849 | 3.7479 | 5.6004 | 4.7039 | 5.8699 | 1.8132 | 1.7994 | H14 | 2.7421 | 2.9957 | 2.1495 | 4.2560 | 1.1041 | 2.7886 | 3.1640 | 3.7886 | 2.7008 | 4.7039 | 4.3240 | 5.0705 | 1.8132 | 1.7701 | H15 | 2.9127 | 3.9175 | 2.1558 | 5.1539 | 1.1041 | 4.0666 | 3.0967 | 3.6852 | 2.6403 | 5.8699 | 5.0705 | 5.7495 | 1.7994 | 1.7701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 115.357 | C1 | C2 | O6 | 120.887 | |
C1 | C3 | C5 | 115.357 | C1 | C3 | O7 | 120.887 | |
C2 | C1 | C3 | 106.889 | C2 | C1 | H8 | 111.043 | |
C2 | C1 | H9 | 108.260 | C2 | C4 | H10 | 110.451 | |
C2 | C4 | H11 | 109.413 | C2 | C4 | H12 | 109.901 | |
C3 | C1 | H8 | 108.260 | C3 | C1 | H9 | 111.043 | |
C3 | C5 | H13 | 110.451 | C3 | C5 | H14 | 109.413 | |
C3 | C5 | H15 | 109.901 | C4 | C2 | O6 | 123.662 | |
C5 | C3 | O7 | 123.662 | H8 | C1 | H9 | 111.268 | |
H10 | C4 | H11 | 110.848 | H10 | C4 | H12 | 109.588 | |
H11 | C4 | H12 | 106.562 | H13 | C5 | H14 | 110.848 | |
H13 | C5 | H15 | 109.588 | H14 | C5 | H15 | 106.562 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.342 | |||
2 | C | 0.383 | |||
3 | C | 0.383 | |||
4 | C | -0.435 | |||
5 | C | -0.435 | |||
6 | O | -0.395 | |||
7 | O | -0.395 | |||
8 | H | 0.146 | |||
9 | H | 0.146 | |||
10 | H | 0.154 | |||
11 | H | 0.167 | |||
12 | H | 0.151 | |||
13 | H | 0.154 | |||
14 | H | 0.167 | |||
15 | H | 0.151 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.406 | 1.406 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.487 | -0.413 | 0.000 |
y | -0.413 | 10.078 | 0.000 |
z | 0.000 | 0.000 | 7.085 |
<r2> | 230.193 |
---|---|
(<r2>)1/2 | 15.172 |