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 | -271.516092 |
Energy at 298.15K | |
HF Energy | -271.516092 |
Nuclear repulsion energy | 239.739298 |
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 | 3145 | 3015 | 34.93 | |||
2 | A1 | 3071 | 2943 | 2.62 | |||
3 | A1 | 3048 | 2921 | 29.98 | |||
4 | A1 | 1831 | 1755 | 126.96 | |||
5 | A1 | 1514 | 1451 | 9.53 | |||
6 | A1 | 1474 | 1413 | 20.73 | |||
7 | A1 | 1426 | 1367 | 16.52 | |||
8 | A1 | 1364 | 1307 | 5.26 | |||
9 | A1 | 1131 | 1084 | 1.61 | |||
10 | A1 | 1038 | 995 | 2.82 | |||
11 | A1 | 797 | 764 | 2.06 | |||
12 | A1 | 412 | 395 | 0.53 | |||
13 | A1 | 194 | 186 | 0.57 | |||
14 | A2 | 3151 | 3020 | 0.00 | |||
15 | A2 | 3067 | 2939 | 0.00 | |||
16 | A2 | 1506 | 1444 | 0.00 | |||
17 | A2 | 1271 | 1218 | 0.00 | |||
18 | A2 | 1007 | 966 | 0.00 | |||
19 | A2 | 709 | 680 | 0.00 | |||
20 | A2 | 202 | 194 | 0.00 | |||
21 | A2 | 21 | 20 | 0.00 | |||
22 | B1 | 3151 | 3020 | 51.02 | |||
23 | B1 | 3078 | 2950 | 20.93 | |||
24 | B1 | 1507 | 1444 | 19.81 | |||
25 | B1 | 1321 | 1266 | 0.56 | |||
26 | B1 | 1146 | 1098 | 0.16 | |||
27 | B1 | 827 | 793 | 11.98 | |||
28 | B1 | 470 | 450 | 0.18 | |||
29 | B1 | 178 | 171 | 0.22 | |||
30 | B1 | 70 | 67 | 0.20 | |||
31 | B2 | 3145 | 3015 | 16.33 | |||
32 | B2 | 3070 | 2943 | 47.29 | |||
33 | B2 | 3038 | 2912 | 14.46 | |||
34 | B2 | 1514 | 1451 | 15.41 | |||
35 | B2 | 1460 | 1399 | 3.84 | |||
36 | B2 | 1426 | 1367 | 0.06 | |||
37 | B2 | 1405 | 1347 | 50.36 | |||
38 | B2 | 1151 | 1103 | 56.52 | |||
39 | B2 | 1020 | 978 | 13.78 | |||
40 | B2 | 988 | 947 | 17.16 | |||
41 | B2 | 632 | 606 | 3.52 | |||
42 | B2 | 310 | 297 | 13.33 |
A | B | C |
---|---|---|
0.30014 | 0.06560 | 0.05604 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.275 |
C2 | 0.000 | 0.000 | 0.067 |
C3 | 0.000 | 1.289 | -0.731 |
C4 | 0.000 | -1.289 | -0.731 |
C5 | 0.000 | 2.535 | 0.134 |
C6 | 0.000 | -2.535 | 0.134 |
H7 | 0.870 | 1.272 | -1.401 |
H8 | -0.870 | 1.272 | -1.401 |
H9 | -0.870 | -1.272 | -1.401 |
H10 | 0.870 | -1.272 | -1.401 |
H11 | 0.000 | 3.437 | -0.482 |
H12 | -0.878 | 2.561 | 0.783 |
H13 | 0.878 | 2.561 | 0.783 |
H14 | 0.000 | -3.437 | -0.482 |
H15 | 0.878 | -2.561 | 0.783 |
H16 | -0.878 | -2.561 | 0.783 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2074 | 2.3839 | 2.3839 | 2.7795 | 2.7795 | 3.0877 | 3.0877 | 3.0877 | 3.0877 | 3.8602 | 2.7519 | 2.7519 | 3.8602 | 2.7519 | 2.7519 | C2 | 1.2074 | 1.5159 | 1.5159 | 2.5355 | 2.5355 | 2.1284 | 2.1284 | 2.1284 | 2.1284 | 3.4810 | 2.8005 | 2.8005 | 3.4810 | 2.8005 | 2.8005 | C3 | 2.3839 | 1.5159 | 2.5776 | 1.5166 | 3.9200 | 1.0982 | 1.0982 | 2.7860 | 2.7860 | 2.1631 | 2.1636 | 2.1636 | 4.7328 | 4.2290 | 4.2290 | C4 | 2.3839 | 1.5159 | 2.5776 | 3.9200 | 1.5166 | 2.7860 | 2.7860 | 1.0982 | 1.0982 | 4.7328 | 4.2290 | 4.2290 | 2.1631 | 2.1636 | 2.1636 | C5 | 2.7795 | 2.5355 | 1.5166 | 3.9200 | 5.0692 | 2.1698 | 2.1698 | 4.1954 | 4.1954 | 1.0928 | 1.0919 | 1.0919 | 6.0037 | 5.2115 | 5.2115 | C6 | 2.7795 | 2.5355 | 3.9200 | 1.5166 | 5.0692 | 4.1954 | 4.1954 | 2.1698 | 2.1698 | 6.0037 | 5.2115 | 5.2115 | 1.0928 | 1.0919 | 1.0919 | H7 | 3.0877 | 2.1284 | 1.0982 | 2.7860 | 2.1698 | 4.1954 | 1.7392 | 3.0811 | 2.5433 | 2.5085 | 3.0801 | 2.5365 | 4.8762 | 4.4116 | 4.7451 | H8 | 3.0877 | 2.1284 | 1.0982 | 2.7860 | 2.1698 | 4.1954 | 1.7392 | 2.5433 | 3.0811 | 2.5085 | 2.5365 | 3.0801 | 4.8762 | 4.7451 | 4.4116 | H9 | 3.0877 | 2.1284 | 2.7860 | 1.0982 | 4.1954 | 2.1698 | 3.0811 | 2.5433 | 1.7392 | 4.8762 | 4.4116 | 4.7451 | 2.5085 | 3.0801 | 2.5365 | H10 | 3.0877 | 2.1284 | 2.7860 | 1.0982 | 4.1954 | 2.1698 | 2.5433 | 3.0811 | 1.7392 | 4.8762 | 4.7451 | 4.4116 | 2.5085 | 2.5365 | 3.0801 | H11 | 3.8602 | 3.4810 | 2.1631 | 4.7328 | 1.0928 | 6.0037 | 2.5085 | 2.5085 | 4.8762 | 4.8762 | 1.7712 | 1.7712 | 6.8749 | 6.1931 | 6.1931 | H12 | 2.7519 | 2.8005 | 2.1636 | 4.2290 | 1.0919 | 5.2115 | 3.0801 | 2.5365 | 4.4116 | 4.7451 | 1.7712 | 1.7555 | 6.1931 | 5.4151 | 5.1226 | H13 | 2.7519 | 2.8005 | 2.1636 | 4.2290 | 1.0919 | 5.2115 | 2.5365 | 3.0801 | 4.7451 | 4.4116 | 1.7712 | 1.7555 | 6.1931 | 5.1226 | 5.4151 | H14 | 3.8602 | 3.4810 | 4.7328 | 2.1631 | 6.0037 | 1.0928 | 4.8762 | 4.8762 | 2.5085 | 2.5085 | 6.8749 | 6.1931 | 6.1931 | 1.7712 | 1.7712 | H15 | 2.7519 | 2.8005 | 4.2290 | 2.1636 | 5.2115 | 1.0919 | 4.4116 | 4.7451 | 3.0801 | 2.5365 | 6.1931 | 5.4151 | 5.1226 | 1.7712 | 1.7555 | H16 | 2.7519 | 2.8005 | 4.2290 | 2.1636 | 5.2115 | 1.0919 | 4.7451 | 4.4116 | 2.5365 | 3.0801 | 6.1931 | 5.1226 | 5.4151 | 1.7712 | 1.7555 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.769 | O1 | C2 | C4 | 121.769 | |
C2 | C3 | C5 | 113.465 | C2 | C3 | H7 | 107.951 | |
C2 | C3 | H8 | 107.951 | C2 | C4 | C6 | 113.465 | |
C2 | C4 | H9 | 107.951 | C2 | C4 | H10 | 107.951 | |
C3 | C2 | C4 | 116.461 | C3 | C5 | H11 | 110.942 | |
C3 | C5 | H12 | 111.037 | C3 | C5 | H13 | 111.037 | |
C4 | C6 | H14 | 110.942 | C4 | C6 | H15 | 111.037 | |
C4 | C6 | H16 | 111.037 | C5 | C3 | H7 | 111.158 | |
C5 | C3 | H8 | 111.158 | C6 | C4 | H9 | 111.158 | |
C6 | C4 | H10 | 111.158 | H7 | C3 | H8 | 104.715 | |
H9 | C4 | H10 | 104.715 | H11 | C5 | H12 | 108.338 | |
H11 | C5 | H13 | 108.338 | H12 | C5 | H13 | 107.004 | |
H14 | C6 | H15 | 108.338 | H14 | C6 | H16 | 108.338 | |
H15 | C6 | H16 | 107.004 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.309 | |||
2 | C | 0.346 | |||
3 | C | -0.541 | |||
4 | C | -0.541 | |||
5 | C | -0.658 | |||
6 | C | -0.658 | |||
7 | H | 0.243 | |||
8 | H | 0.243 | |||
9 | H | 0.243 | |||
10 | H | 0.243 | |||
11 | H | 0.222 | |||
12 | H | 0.237 | |||
13 | H | 0.237 | |||
14 | H | 0.222 | |||
15 | H | 0.237 | |||
16 | H | 0.237 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.653 | 2.653 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.034 | 0.000 | 0.000 |
y | 0.000 | 9.971 | 0.000 |
z | 0.000 | 0.000 | 8.706 |
<r2> | 213.917 |
---|---|
(<r2>)1/2 | 14.626 |