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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -271.480871 |
Energy at 298.15K | |
HF Energy | -271.480871 |
Nuclear repulsion energy | 239.394454 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3167 | 3012 | 27.57 | |||
2 | A1 | 3087 | 2936 | 2.74 | |||
3 | A1 | 3058 | 2908 | 25.28 | |||
4 | A1 | 1844 | 1754 | 112.98 | |||
5 | A1 | 1525 | 1450 | 8.18 | |||
6 | A1 | 1489 | 1416 | 14.45 | |||
7 | A1 | 1440 | 1369 | 13.45 | |||
8 | A1 | 1373 | 1305 | 5.71 | |||
9 | A1 | 1135 | 1080 | 1.57 | |||
10 | A1 | 1041 | 990 | 2.77 | |||
11 | A1 | 799 | 760 | 1.94 | |||
12 | A1 | 414 | 394 | 0.39 | |||
13 | A1 | 195 | 185 | 0.58 | |||
14 | A2 | 3173 | 3017 | 0.00 | |||
15 | A2 | 3082 | 2931 | 0.00 | |||
16 | A2 | 1519 | 1445 | 0.00 | |||
17 | A2 | 1276 | 1213 | 0.00 | |||
18 | A2 | 1010 | 960 | 0.00 | |||
19 | A2 | 717 | 682 | 0.00 | |||
20 | A2 | 203 | 193 | 0.00 | |||
21 | A2 | 34 | 33 | 0.00 | |||
22 | B1 | 3173 | 3018 | 38.14 | |||
23 | B1 | 3093 | 2941 | 19.36 | |||
24 | B1 | 1520 | 1445 | 14.63 | |||
25 | B1 | 1320 | 1256 | 0.75 | |||
26 | B1 | 1152 | 1095 | 0.12 | |||
27 | B1 | 830 | 789 | 13.03 | |||
28 | B1 | 469 | 446 | 0.10 | |||
29 | B1 | 178 | 169 | 0.28 | |||
30 | B1 | 70 | 67 | 0.17 | |||
31 | B2 | 3167 | 3012 | 14.27 | |||
32 | B2 | 3087 | 2936 | 40.58 | |||
33 | B2 | 3049 | 2899 | 11.96 | |||
34 | B2 | 1525 | 1450 | 12.57 | |||
35 | B2 | 1476 | 1404 | 3.17 | |||
36 | B2 | 1439 | 1369 | 0.02 | |||
37 | B2 | 1415 | 1345 | 41.38 | |||
38 | B2 | 1157 | 1100 | 62.28 | |||
39 | B2 | 1027 | 977 | 12.60 | |||
40 | B2 | 992 | 943 | 15.31 | |||
41 | B2 | 632 | 601 | 3.99 | |||
42 | B2 | 310 | 295 | 13.61 |
A | B | C |
---|---|---|
0.29857 | 0.06554 | 0.05595 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.277 |
C2 | 0.000 | 0.000 | 0.063 |
C3 | 0.000 | 1.291 | -0.734 |
C4 | 0.000 | -1.291 | -0.734 |
C5 | 0.000 | 2.535 | 0.137 |
C6 | 0.000 | -2.535 | 0.137 |
H7 | 0.872 | 1.275 | -1.404 |
H8 | -0.872 | 1.275 | -1.404 |
H9 | -0.872 | -1.275 | -1.404 |
H10 | 0.872 | -1.275 | -1.404 |
H11 | 0.000 | 3.441 | -0.477 |
H12 | -0.880 | 2.556 | 0.786 |
H13 | 0.880 | 2.556 | 0.786 |
H14 | 0.000 | -3.441 | -0.477 |
H15 | 0.880 | -2.556 | 0.786 |
H16 | -0.880 | -2.556 | 0.786 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2133 | 2.3897 | 2.3897 | 2.7796 | 2.7796 | 3.0941 | 3.0941 | 3.0941 | 3.0941 | 3.8621 | 2.7471 | 2.7471 | 3.8621 | 2.7471 | 2.7471 | C2 | 1.2133 | 1.5176 | 1.5176 | 2.5364 | 2.5364 | 2.1307 | 2.1307 | 2.1307 | 2.1307 | 3.4830 | 2.7980 | 2.7980 | 3.4830 | 2.7980 | 2.7980 | C3 | 2.3897 | 1.5176 | 2.5823 | 1.5190 | 3.9244 | 1.0998 | 1.0998 | 2.7919 | 2.7919 | 2.1650 | 2.1645 | 2.1645 | 4.7390 | 4.2290 | 4.2290 | C4 | 2.3897 | 1.5176 | 2.5823 | 3.9244 | 1.5190 | 2.7919 | 2.7919 | 1.0998 | 1.0998 | 4.7390 | 4.2290 | 4.2290 | 2.1650 | 2.1645 | 2.1645 | C5 | 2.7796 | 2.5364 | 1.5190 | 3.9244 | 5.0706 | 2.1736 | 2.1736 | 4.2018 | 4.2018 | 1.0943 | 1.0936 | 1.0936 | 6.0076 | 5.2071 | 5.2071 | C6 | 2.7796 | 2.5364 | 3.9244 | 1.5190 | 5.0706 | 4.2018 | 4.2018 | 2.1736 | 2.1736 | 6.0076 | 5.2071 | 5.2071 | 1.0943 | 1.0936 | 1.0936 | H7 | 3.0941 | 2.1307 | 1.0998 | 2.7919 | 2.1736 | 4.2018 | 1.7439 | 3.0894 | 2.5501 | 2.5121 | 3.0834 | 2.5374 | 4.8846 | 4.4128 | 4.7478 | H8 | 3.0941 | 2.1307 | 1.0998 | 2.7919 | 2.1736 | 4.2018 | 1.7439 | 2.5501 | 3.0894 | 2.5121 | 2.5374 | 3.0834 | 4.8846 | 4.7478 | 4.4128 | H9 | 3.0941 | 2.1307 | 2.7919 | 1.0998 | 4.2018 | 2.1736 | 3.0894 | 2.5501 | 1.7439 | 4.8846 | 4.4128 | 4.7478 | 2.5121 | 3.0834 | 2.5374 | H10 | 3.0941 | 2.1307 | 2.7919 | 1.0998 | 4.2018 | 2.1736 | 2.5501 | 3.0894 | 1.7439 | 4.8846 | 4.7478 | 4.4128 | 2.5121 | 2.5374 | 3.0834 | H11 | 3.8621 | 3.4830 | 2.1650 | 4.7390 | 1.0943 | 6.0076 | 2.5121 | 2.5121 | 4.8846 | 4.8846 | 1.7759 | 1.7759 | 6.8817 | 6.1911 | 6.1911 | H12 | 2.7471 | 2.7980 | 2.1645 | 4.2290 | 1.0936 | 5.2071 | 3.0834 | 2.5374 | 4.4128 | 4.7478 | 1.7759 | 1.7599 | 6.1911 | 5.4059 | 5.1115 | H13 | 2.7471 | 2.7980 | 2.1645 | 4.2290 | 1.0936 | 5.2071 | 2.5374 | 3.0834 | 4.7478 | 4.4128 | 1.7759 | 1.7599 | 6.1911 | 5.1115 | 5.4059 | H14 | 3.8621 | 3.4830 | 4.7390 | 2.1650 | 6.0076 | 1.0943 | 4.8846 | 4.8846 | 2.5121 | 2.5121 | 6.8817 | 6.1911 | 6.1911 | 1.7759 | 1.7759 | H15 | 2.7471 | 2.7980 | 4.2290 | 2.1645 | 5.2071 | 1.0936 | 4.4128 | 4.7478 | 3.0834 | 2.5374 | 6.1911 | 5.4059 | 5.1115 | 1.7759 | 1.7599 | H16 | 2.7471 | 2.7980 | 4.2290 | 2.1645 | 5.2071 | 1.0936 | 4.7478 | 4.4128 | 2.5374 | 3.0834 | 6.1911 | 5.1115 | 5.4059 | 1.7759 | 1.7599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.704 | O1 | C2 | C4 | 121.704 | |
C2 | C3 | C5 | 113.286 | C2 | C3 | H7 | 107.919 | |
C2 | C3 | H8 | 107.919 | C2 | C4 | C6 | 113.286 | |
C2 | C4 | H9 | 107.919 | C2 | C4 | H10 | 107.919 | |
C3 | C2 | C4 | 116.592 | C3 | C5 | H11 | 110.834 | |
C3 | C5 | H12 | 110.842 | C3 | C5 | H13 | 110.842 | |
C4 | C6 | H14 | 110.834 | C4 | C6 | H15 | 110.842 | |
C4 | C6 | H16 | 110.842 | C5 | C3 | H7 | 111.195 | |
C5 | C3 | H8 | 111.195 | C6 | C4 | H9 | 111.195 | |
C6 | C4 | H10 | 111.195 | H7 | C3 | H8 | 104.909 | |
H9 | C4 | H10 | 104.909 | H11 | C5 | H12 | 108.526 | |
H11 | C5 | H13 | 108.526 | H12 | C5 | H13 | 107.152 | |
H14 | C6 | H15 | 108.526 | H14 | C6 | H16 | 108.526 | |
H15 | C6 | H16 | 107.152 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.441 | |||
2 | C | 0.460 | |||
3 | C | -0.414 | |||
4 | C | -0.414 | |||
5 | C | -0.508 | |||
6 | C | -0.508 | |||
7 | H | 0.186 | |||
8 | H | 0.186 | |||
9 | H | 0.186 | |||
10 | H | 0.186 | |||
11 | H | 0.166 | |||
12 | H | 0.187 | |||
13 | H | 0.187 | |||
14 | H | 0.166 | |||
15 | H | 0.187 | |||
16 | H | 0.187 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.597 | 2.597 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.638 | 0.000 | 0.000 |
y | 0.000 | 9.348 | 0.000 |
z | 0.000 | 0.000 | 8.219 |
<r2> | 213.782 |
---|---|
(<r2>)1/2 | 14.621 |