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 | -268.963161 |
Energy at 298.15K | -268.972850 |
HF Energy | -268.963161 |
Nuclear repulsion energy | 234.019462 |
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 | 3184 | 3016 | 2.18 | |||
2 | A | 3129 | 2964 | 6.23 | |||
3 | A | 3085 | 2922 | 15.54 | |||
4 | A | 3049 | 2888 | 4.42 | |||
5 | A | 1823 | 1727 | 149.61 | |||
6 | A | 1555 | 1473 | 3.02 | |||
7 | A | 1507 | 1428 | 0.61 | |||
8 | A | 1374 | 1301 | 0.25 | |||
9 | A | 1342 | 1271 | 7.68 | |||
10 | A | 1259 | 1192 | 0.09 | |||
11 | A | 1194 | 1131 | 0.08 | |||
12 | A | 1058 | 1002 | 0.87 | |||
13 | A | 1009 | 956 | 0.49 | |||
14 | A | 911 | 863 | 0.72 | |||
15 | A | 823 | 780 | 0.00 | |||
16 | A | 724 | 686 | 0.75 | |||
17 | A | 570 | 540 | 5.50 | |||
18 | A | 244 | 231 | 0.04 | |||
19 | B | 3184 | 3016 | 5.17 | |||
20 | B | 3141 | 2975 | 17.27 | |||
21 | B | 3085 | 2922 | 16.89 | |||
22 | B | 3049 | 2888 | 1.74 | |||
23 | B | 1545 | 1463 | 9.34 | |||
24 | B | 1507 | 1428 | 27.79 | |||
25 | B | 1374 | 1301 | 0.36 | |||
26 | B | 1338 | 1268 | 1.88 | |||
27 | B | 1297 | 1229 | 0.33 | |||
28 | B | 1215 | 1151 | 0.27 | |||
29 | B | 1144 | 1083 | 82.18 | |||
30 | B | 989 | 937 | 20.01 | |||
31 | B | 956 | 906 | 1.27 | |||
32 | B | 863 | 817 | 15.96 | |||
33 | B | 592 | 561 | 2.90 | |||
34 | B | 483 | 457 | 0.47 | |||
35 | B | 455 | 431 | 7.71 | |||
36 | B | 103 | 97 | 4.44 |
A | B | C |
---|---|---|
0.21897 | 0.11003 | 0.07932 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.152 |
C2 | 0.000 | 0.000 | 0.928 |
C3 | 0.000 | 1.247 | 0.024 |
C4 | 0.000 | -1.247 | 0.024 |
C5 | 0.323 | 0.708 | -1.384 |
C6 | -0.323 | -0.708 | -1.384 |
H7 | -1.012 | 1.674 | 0.048 |
H8 | 1.012 | -1.674 | 0.048 |
H9 | 0.698 | 1.996 | 0.404 |
H10 | -0.698 | -1.996 | 0.404 |
H11 | -0.065 | 1.345 | -2.181 |
H12 | 0.065 | -1.345 | -2.181 |
H13 | 1.407 | 0.611 | -1.506 |
H14 | -1.407 | -0.611 | -1.506 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2233 | 2.4659 | 2.4659 | 3.6201 | 3.6201 | 2.8722 | 2.8722 | 2.7434 | 2.7434 | 4.5365 | 4.5365 | 3.9661 | 3.9661 | C2 | 1.2233 | 1.5404 | 1.5404 | 2.4396 | 2.4396 | 2.1449 | 2.1449 | 2.1787 | 2.1787 | 3.3878 | 3.3878 | 2.8772 | 2.8772 | C3 | 2.4659 | 1.5404 | 2.4947 | 1.5424 | 2.4310 | 1.0984 | 3.0919 | 1.0919 | 3.3394 | 2.2082 | 3.4037 | 2.1740 | 2.7887 | C4 | 2.4659 | 1.5404 | 2.4947 | 2.4310 | 1.5424 | 3.0919 | 1.0984 | 3.3394 | 1.0919 | 3.4037 | 2.2082 | 2.7887 | 2.1740 | C5 | 3.6201 | 2.4396 | 1.5424 | 2.4310 | 1.5556 | 2.1833 | 2.8636 | 2.2356 | 3.3985 | 1.0912 | 2.2165 | 1.0958 | 2.1790 | C6 | 3.6201 | 2.4396 | 2.4310 | 1.5424 | 1.5556 | 2.8636 | 2.1833 | 3.3985 | 2.2356 | 2.2165 | 1.0912 | 2.1790 | 1.0958 | H7 | 2.8722 | 2.1449 | 1.0984 | 3.0919 | 2.1833 | 2.8636 | 3.9124 | 1.7761 | 3.7008 | 2.4442 | 3.9041 | 3.0655 | 2.7921 | H8 | 2.8722 | 2.1449 | 3.0919 | 1.0984 | 2.8636 | 2.1833 | 3.9124 | 3.7008 | 1.7761 | 3.9041 | 2.4442 | 2.7921 | 3.0655 | H9 | 2.7434 | 2.1787 | 1.0919 | 3.3394 | 2.2356 | 3.3985 | 1.7761 | 3.7008 | 4.2294 | 2.7725 | 4.2710 | 2.4630 | 3.8574 | H10 | 2.7434 | 2.1787 | 3.3394 | 1.0919 | 3.3985 | 2.2356 | 3.7008 | 1.7761 | 4.2294 | 4.2710 | 2.7725 | 3.8574 | 2.4630 | H11 | 4.5365 | 3.3878 | 2.2082 | 3.4037 | 1.0912 | 2.2165 | 2.4442 | 3.9041 | 2.7725 | 4.2710 | 2.6924 | 1.7779 | 2.4666 | H12 | 4.5365 | 3.3878 | 3.4037 | 2.2082 | 2.2165 | 1.0912 | 3.9041 | 2.4442 | 4.2710 | 2.7725 | 2.6924 | 2.4666 | 1.7779 | H13 | 3.9661 | 2.8772 | 2.1740 | 2.7887 | 1.0958 | 2.1790 | 3.0655 | 2.7921 | 2.4630 | 3.8574 | 1.7779 | 2.4666 | 3.0689 | H14 | 3.9661 | 2.8772 | 2.7887 | 2.1740 | 2.1790 | 1.0958 | 2.7921 | 3.0655 | 3.8574 | 2.4630 | 2.4666 | 1.7779 | 3.0689 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 125.927 | O1 | C2 | C4 | 125.927 | |
C2 | C3 | C5 | 104.624 | C2 | C3 | H7 | 107.568 | |
C2 | C3 | H9 | 110.571 | C2 | C4 | C6 | 104.624 | |
C2 | C4 | H8 | 107.568 | C2 | C4 | H10 | 110.571 | |
C3 | C2 | C4 | 108.146 | C3 | C5 | C6 | 103.390 | |
C3 | C5 | H11 | 112.839 | C3 | C5 | H13 | 109.828 | |
C4 | C6 | C5 | 103.390 | C4 | C6 | H12 | 112.839 | |
C4 | C6 | H14 | 109.828 | C5 | C3 | H7 | 110.403 | |
C5 | C3 | H9 | 115.057 | C5 | C6 | H12 | 112.565 | |
C5 | C6 | H14 | 109.315 | C6 | C4 | H8 | 110.403 | |
C6 | C4 | H10 | 115.057 | C6 | C5 | H11 | 112.565 | |
C6 | C5 | H13 | 109.315 | H7 | C3 | H9 | 108.360 | |
H8 | C4 | H10 | 108.360 | H11 | C5 | H13 | 108.777 | |
H12 | C6 | H14 | 108.777 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.456 | |||
2 | C | 0.442 | |||
3 | C | -0.482 | |||
4 | C | -0.482 | |||
5 | C | -0.412 | |||
6 | C | -0.412 | |||
7 | H | 0.240 | |||
8 | H | 0.240 | |||
9 | H | 0.239 | |||
10 | H | 0.239 | |||
11 | H | 0.213 | |||
12 | H | 0.213 | |||
13 | H | 0.210 | |||
14 | H | 0.210 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.843 | 2.843 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.891 | 0.036 | 0.000 |
y | 0.036 | 7.154 | 0.000 |
z | 0.000 | 0.000 | 7.866 |
<r2> | 154.341 |
---|---|
(<r2>)1/2 | 12.423 |