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 | -233.028824 |
Energy at 298.15K | |
HF Energy | -233.552594 |
Nuclear repulsion energy | 186.545871 |
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' | 3195 | 3195 | 38.61 | |||
2 | A' | 3169 | 3169 | 54.82 | |||
3 | A' | 3099 | 3099 | 27.99 | |||
4 | A' | 3064 | 3064 | 44.46 | |||
5 | A' | 3019 | 3019 | 98.90 | |||
6 | A' | 3004 | 3004 | 55.51 | |||
7 | A' | 1551 | 1551 | 8.76 | |||
8 | A' | 1539 | 1539 | 8.77 | |||
9 | A' | 1533 | 1533 | 0.67 | |||
10 | A' | 1527 | 1527 | 14.21 | |||
11 | A' | 1504 | 1504 | 0.71 | |||
12 | A' | 1458 | 1458 | 22.70 | |||
13 | A' | 1450 | 1450 | 5.01 | |||
14 | A' | 1370 | 1370 | 0.70 | |||
15 | A' | 1227 | 1227 | 24.68 | |||
16 | A' | 1176 | 1176 | 41.89 | |||
17 | A' | 1135 | 1135 | 84.49 | |||
18 | A' | 1089 | 1089 | 0.70 | |||
19 | A' | 960 | 960 | 6.91 | |||
20 | A' | 923 | 923 | 22.02 | |||
21 | A' | 431 | 431 | 1.21 | |||
22 | A' | 409 | 409 | 3.80 | |||
23 | A' | 190 | 190 | 3.15 | |||
24 | A" | 3171 | 3171 | 101.35 | |||
25 | A" | 3144 | 3144 | 2.30 | |||
26 | A" | 3094 | 3094 | 80.17 | |||
27 | A" | 3052 | 3052 | 72.92 | |||
28 | A" | 1541 | 1541 | 12.93 | |||
29 | A" | 1528 | 1528 | 13.09 | |||
30 | A" | 1331 | 1331 | 0.02 | |||
31 | A" | 1283 | 1283 | 1.92 | |||
32 | A" | 1204 | 1204 | 3.19 | |||
33 | A" | 1169 | 1169 | 0.04 | |||
34 | A" | 925 | 925 | 1.86 | |||
35 | A" | 788 | 788 | 4.77 | |||
36 | A" | 229 | 229 | 6.14 | |||
37 | A" | 214 | 214 | 0.19 | |||
38 | A" | 98 | 98 | 0.52 | |||
39 | A" | 86 | 86 | 5.92 |
A | B | C |
---|---|---|
0.66270 | 0.06882 | 0.06543 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.411 | 0.490 | 0.000 |
O2 | -1.255 | -0.372 | 0.000 |
C3 | 0.000 | 0.348 | 0.000 |
C4 | 1.133 | -0.674 | 0.000 |
C5 | 2.514 | 0.003 | 0.000 |
H6 | -3.287 | -0.160 | 0.000 |
H7 | -2.432 | 1.131 | 0.895 |
H8 | -2.432 | 1.131 | -0.895 |
H9 | 0.063 | 0.994 | 0.892 |
H10 | 0.063 | 0.994 | -0.892 |
H11 | 1.024 | -1.316 | -0.881 |
H12 | 1.024 | -1.316 | 0.881 |
H13 | 2.646 | 0.635 | 0.887 |
H14 | 2.646 | 0.635 | -0.887 |
H15 | 3.313 | -0.745 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4420 | 2.4153 | 3.7301 | 4.9494 | 1.0907 | 1.1006 | 1.1006 | 2.6777 | 2.6777 | 3.9795 | 3.9795 | 5.1358 | 5.1358 | 5.8559 | O2 | 1.4420 | 1.4472 | 2.4070 | 3.7882 | 2.0430 | 2.1084 | 2.1084 | 2.0978 | 2.0978 | 2.6193 | 2.6193 | 4.1251 | 4.1251 | 4.5835 | C3 | 2.4153 | 1.4472 | 1.5258 | 2.5379 | 3.3262 | 2.7073 | 2.7073 | 1.1035 | 1.1035 | 2.1432 | 2.1432 | 2.8049 | 2.8049 | 3.4888 | C4 | 3.7301 | 2.4070 | 1.5258 | 1.5386 | 4.4498 | 4.0950 | 4.0950 | 2.1738 | 2.1738 | 1.0954 | 1.0954 | 2.1881 | 2.1881 | 2.1815 | C5 | 4.9494 | 3.7882 | 2.5379 | 1.5386 | 5.8038 | 5.1519 | 5.1519 | 2.7910 | 2.7910 | 2.1766 | 2.1766 | 1.0966 | 1.0966 | 1.0946 | H6 | 1.0907 | 2.0430 | 3.3262 | 4.4498 | 5.8038 | 1.7878 | 1.7878 | 3.6537 | 3.6537 | 4.5495 | 4.5495 | 6.0510 | 6.0510 | 6.6262 | H7 | 1.1006 | 2.1084 | 2.7073 | 4.0950 | 5.1519 | 1.7878 | 1.7891 | 2.4988 | 3.0719 | 4.5919 | 4.2347 | 5.1021 | 5.4042 | 6.1099 | H8 | 1.1006 | 2.1084 | 2.7073 | 4.0950 | 5.1519 | 1.7878 | 1.7891 | 3.0719 | 2.4988 | 4.2347 | 4.5919 | 5.4042 | 5.1021 | 6.1099 | H9 | 2.6777 | 2.0978 | 1.1035 | 2.1738 | 2.7910 | 3.6537 | 2.4988 | 3.0719 | 1.7843 | 3.0670 | 2.5025 | 2.6078 | 3.1569 | 3.7932 | H10 | 2.6777 | 2.0978 | 1.1035 | 2.1738 | 2.7910 | 3.6537 | 3.0719 | 2.4988 | 1.7843 | 2.5025 | 3.0670 | 3.1569 | 2.6078 | 3.7932 | H11 | 3.9795 | 2.6193 | 2.1432 | 1.0954 | 2.1766 | 4.5495 | 4.5919 | 4.2347 | 3.0670 | 2.5025 | 1.7618 | 3.0919 | 2.5366 | 2.5184 | H12 | 3.9795 | 2.6193 | 2.1432 | 1.0954 | 2.1766 | 4.5495 | 4.2347 | 4.5919 | 2.5025 | 3.0670 | 1.7618 | 2.5366 | 3.0919 | 2.5184 | H13 | 5.1358 | 4.1251 | 2.8049 | 2.1881 | 1.0966 | 6.0510 | 5.1021 | 5.4042 | 2.6078 | 3.1569 | 3.0919 | 2.5366 | 1.7739 | 1.7709 | H14 | 5.1358 | 4.1251 | 2.8049 | 2.1881 | 1.0966 | 6.0510 | 5.4042 | 5.1021 | 3.1569 | 2.6078 | 2.5366 | 3.0919 | 1.7739 | 1.7709 | H15 | 5.8559 | 4.5835 | 3.4888 | 2.1815 | 1.0946 | 6.6262 | 6.1099 | 6.1099 | 3.7932 | 3.7932 | 2.5184 | 2.5184 | 1.7709 | 1.7709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 113.429 | O2 | C1 | H6 | 106.719 | |
O2 | C1 | H7 | 111.327 | O2 | C1 | H8 | 111.327 | |
O2 | C3 | C4 | 108.088 | O2 | C3 | H9 | 109.926 | |
O2 | C3 | H10 | 109.926 | C3 | C4 | C5 | 111.821 | |
C3 | C4 | H11 | 108.589 | C3 | C4 | H12 | 108.589 | |
C4 | C3 | H9 | 110.507 | C4 | C3 | H10 | 110.507 | |
C4 | C5 | H13 | 111.154 | C4 | C5 | H14 | 111.154 | |
C4 | C5 | H15 | 110.750 | C5 | C4 | H11 | 110.316 | |
C5 | C4 | H12 | 110.316 | H6 | C1 | H7 | 109.345 | |
H6 | C1 | H8 | 109.345 | H7 | C1 | H8 | 108.735 | |
H9 | C3 | H10 | 107.889 | H11 | C4 | H12 | 107.067 | |
H13 | C5 | H14 | 107.960 | H13 | C5 | H15 | 107.839 | |
H14 | C5 | H15 | 107.839 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.443 | |||
2 | O | -0.340 | |||
3 | C | -0.177 | |||
4 | C | -0.349 | |||
5 | C | -0.640 | |||
6 | H | 0.224 | |||
7 | H | 0.189 | |||
8 | H | 0.189 | |||
9 | H | 0.170 | |||
10 | H | 0.170 | |||
11 | H | 0.203 | |||
12 | H | 0.203 | |||
13 | H | 0.194 | |||
14 | H | 0.194 | |||
15 | H | 0.213 |
x | y | z | Total | |
---|---|---|---|---|
0.150 | 1.723 | 0.000 | 1.730 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.110 | -0.198 | 0.000 |
y | -0.198 | 6.196 | 0.000 |
z | 0.000 | 0.000 | 6.019 |
<r2> | 184.348 |
---|---|
(<r2>)1/2 | 13.577 |