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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -271.685132 |
Energy at 298.15K | |
HF Energy | -271.685132 |
Nuclear repulsion energy | 239.463863 |
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 | 3166 | 3166 | 22.24 | |||
2 | A1 | 3086 | 3086 | 2.00 | |||
3 | A1 | 3064 | 3064 | 21.67 | |||
4 | A1 | 1833 | 1833 | 138.74 | |||
5 | A1 | 1475 | 1475 | 8.93 | |||
6 | A1 | 1445 | 1445 | 16.42 | |||
7 | A1 | 1400 | 1400 | 15.27 | |||
8 | A1 | 1347 | 1347 | 1.62 | |||
9 | A1 | 1126 | 1126 | 1.66 | |||
10 | A1 | 1031 | 1031 | 2.82 | |||
11 | A1 | 800 | 800 | 2.24 | |||
12 | A1 | 413 | 413 | 0.46 | |||
13 | A1 | 195 | 195 | 1.15 | |||
14 | A2 | 3168 | 3168 | 0.00 | |||
15 | A2 | 3091 | 3091 | 0.00 | |||
16 | A2 | 1469 | 1469 | 0.00 | |||
17 | A2 | 1251 | 1251 | 0.00 | |||
18 | A2 | 997 | 997 | 0.00 | |||
19 | A2 | 704 | 704 | 0.00 | |||
20 | A2 | 229 | 229 | 0.00 | |||
21 | A2 | 75 | 75 | 0.00 | |||
22 | B1 | 3169 | 3169 | 36.18 | |||
23 | B1 | 3102 | 3102 | 13.14 | |||
24 | B1 | 1470 | 1470 | 16.22 | |||
25 | B1 | 1299 | 1299 | 0.34 | |||
26 | B1 | 1137 | 1137 | 0.12 | |||
27 | B1 | 815 | 815 | 9.35 | |||
28 | B1 | 473 | 473 | 0.00 | |||
29 | B1 | 215 | 215 | 0.27 | |||
30 | B1 | 78 | 78 | 0.39 | |||
31 | B2 | 3166 | 3166 | 14.47 | |||
32 | B2 | 3086 | 3086 | 41.02 | |||
33 | B2 | 3055 | 3055 | 13.66 | |||
34 | B2 | 1476 | 1476 | 17.68 | |||
35 | B2 | 1431 | 1431 | 2.03 | |||
36 | B2 | 1409 | 1409 | 21.04 | |||
37 | B2 | 1390 | 1390 | 24.56 | |||
38 | B2 | 1147 | 1147 | 46.58 | |||
39 | B2 | 1022 | 1022 | 17.53 | |||
40 | B2 | 983 | 983 | 9.62 | |||
41 | B2 | 632 | 632 | 5.36 | |||
42 | B2 | 310 | 310 | 12.96 |
A | B | C |
---|---|---|
0.29883 | 0.06560 | 0.05602 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.274 |
C2 | 0.000 | 0.000 | 0.062 |
C3 | 0.000 | 1.291 | -0.735 |
C4 | 0.000 | -1.291 | -0.735 |
C5 | 0.000 | 2.535 | 0.139 |
C6 | 0.000 | -2.535 | 0.139 |
H7 | 0.876 | 1.268 | -1.401 |
H8 | -0.876 | 1.268 | -1.401 |
H9 | -0.876 | -1.268 | -1.401 |
H10 | 0.876 | -1.268 | -1.401 |
H11 | 0.000 | 3.441 | -0.477 |
H12 | -0.883 | 2.548 | 0.788 |
H13 | 0.883 | 2.548 | 0.788 |
H14 | 0.000 | -3.441 | -0.477 |
H15 | 0.883 | -2.548 | 0.788 |
H16 | -0.883 | -2.548 | 0.788 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2116 | 2.3879 | 2.3879 | 2.7771 | 2.7771 | 3.0869 | 3.0869 | 3.0869 | 3.0869 | 3.8604 | 2.7402 | 2.7402 | 3.8604 | 2.7402 | 2.7402 | C2 | 1.2116 | 1.5172 | 1.5172 | 2.5361 | 2.5361 | 2.1252 | 2.1252 | 2.1252 | 2.1252 | 3.4826 | 2.7928 | 2.7928 | 3.4826 | 2.7928 | 2.7928 | C3 | 2.3879 | 1.5172 | 2.5816 | 1.5210 | 3.9245 | 1.1003 | 1.1003 | 2.7857 | 2.7857 | 2.1652 | 2.1636 | 2.1636 | 4.7384 | 4.2235 | 4.2235 | C4 | 2.3879 | 1.5172 | 2.5816 | 3.9245 | 1.5210 | 2.7857 | 2.7857 | 1.1003 | 1.1003 | 4.7384 | 4.2235 | 4.2235 | 2.1652 | 2.1636 | 2.1636 | C5 | 2.7771 | 2.5361 | 1.5210 | 3.9245 | 5.0699 | 2.1781 | 2.1781 | 4.1960 | 4.1960 | 1.0957 | 1.0954 | 1.0954 | 6.0073 | 5.1999 | 5.1999 | C6 | 2.7771 | 2.5361 | 3.9245 | 1.5210 | 5.0699 | 4.1960 | 4.1960 | 2.1781 | 2.1781 | 6.0073 | 5.1999 | 5.1999 | 1.0957 | 1.0954 | 1.0954 | H7 | 3.0869 | 2.1252 | 1.1003 | 2.7857 | 2.1781 | 4.1960 | 1.7519 | 3.0831 | 2.5369 | 2.5176 | 3.0858 | 2.5355 | 4.8780 | 4.3998 | 4.7383 | H8 | 3.0869 | 2.1252 | 1.1003 | 2.7857 | 2.1781 | 4.1960 | 1.7519 | 2.5369 | 3.0831 | 2.5176 | 2.5355 | 3.0858 | 4.8780 | 4.7383 | 4.3998 | H9 | 3.0869 | 2.1252 | 2.7857 | 1.1003 | 4.1960 | 2.1781 | 3.0831 | 2.5369 | 1.7519 | 4.8780 | 4.3998 | 4.7383 | 2.5176 | 3.0858 | 2.5355 | H10 | 3.0869 | 2.1252 | 2.7857 | 1.1003 | 4.1960 | 2.1781 | 2.5369 | 3.0831 | 1.7519 | 4.8780 | 4.7383 | 4.3998 | 2.5176 | 2.5355 | 3.0858 | H11 | 3.8604 | 3.4826 | 2.1652 | 4.7384 | 1.0957 | 6.0073 | 2.5176 | 2.5176 | 4.8780 | 4.8780 | 1.7822 | 1.7822 | 6.8811 | 6.1843 | 6.1843 | H12 | 2.7402 | 2.7928 | 2.1636 | 4.2235 | 1.0954 | 5.1999 | 3.0858 | 2.5355 | 4.3998 | 4.7383 | 1.7822 | 1.7657 | 6.1843 | 5.3937 | 5.0965 | H13 | 2.7402 | 2.7928 | 2.1636 | 4.2235 | 1.0954 | 5.1999 | 2.5355 | 3.0858 | 4.7383 | 4.3998 | 1.7822 | 1.7657 | 6.1843 | 5.0965 | 5.3937 | H14 | 3.8604 | 3.4826 | 4.7384 | 2.1652 | 6.0073 | 1.0957 | 4.8780 | 4.8780 | 2.5176 | 2.5176 | 6.8811 | 6.1843 | 6.1843 | 1.7822 | 1.7822 | H15 | 2.7402 | 2.7928 | 4.2235 | 2.1636 | 5.1999 | 1.0954 | 4.3998 | 4.7383 | 3.0858 | 2.5355 | 6.1843 | 5.3937 | 5.0965 | 1.7822 | 1.7657 | H16 | 2.7402 | 2.7928 | 4.2235 | 2.1636 | 5.1999 | 1.0954 | 4.7383 | 4.3998 | 2.5355 | 3.0858 | 6.1843 | 5.0965 | 5.3937 | 1.7822 | 1.7657 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.705 | O1 | C2 | C4 | 121.705 | |
C2 | C3 | C5 | 113.180 | C2 | C3 | H7 | 107.495 | |
C2 | C3 | H8 | 107.495 | C2 | C4 | C6 | 113.180 | |
C2 | C4 | H9 | 107.495 | C2 | C4 | H10 | 107.495 | |
C3 | C2 | C4 | 116.591 | C3 | C5 | H11 | 110.622 | |
C3 | C5 | H12 | 110.511 | C3 | C5 | H13 | 110.511 | |
C4 | C6 | H14 | 110.622 | C4 | C6 | H15 | 110.511 | |
C4 | C6 | H16 | 110.511 | C5 | C3 | H7 | 111.377 | |
C5 | C3 | H8 | 111.377 | C6 | C4 | H9 | 111.377 | |
C6 | C4 | H10 | 111.377 | H7 | C3 | H8 | 105.518 | |
H9 | C4 | H10 | 105.518 | H11 | C5 | H12 | 108.855 | |
H11 | C5 | H13 | 108.855 | H12 | C5 | H13 | 107.402 | |
H14 | C6 | H15 | 108.855 | H14 | C6 | H16 | 108.855 | |
H15 | C6 | H16 | 107.402 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.547 | |||
2 | C | -0.219 | |||
3 | C | 0.844 | |||
4 | C | 0.844 | |||
5 | C | 0.834 | |||
6 | C | 0.834 | |||
7 | H | -0.319 | |||
8 | H | -0.319 | |||
9 | H | -0.319 | |||
10 | H | -0.319 | |||
11 | H | -0.206 | |||
12 | H | -0.226 | |||
13 | H | -0.226 | |||
14 | H | -0.206 | |||
15 | H | -0.226 | |||
16 | H | -0.226 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.761 | 2.761 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.971 | 0.000 | 0.000 |
y | 0.000 | 11.413 | 0.000 |
z | 0.000 | 0.000 | 9.732 |
<r2> | 214.050 |
---|---|
(<r2>)1/2 | 14.630 |