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 | -271.756396 |
Energy at 298.15K | |
HF Energy | -271.756396 |
Nuclear repulsion energy | 240.198026 |
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 | 3153 | 3013 | 16.79 | |||
2 | A1 | 3078 | 2942 | 1.77 | |||
3 | A1 | 3056 | 2921 | 15.77 | |||
4 | A1 | 1837 | 1755 | 143.56 | |||
5 | A1 | 1504 | 1438 | 7.27 | |||
6 | A1 | 1467 | 1402 | 18.28 | |||
7 | A1 | 1423 | 1360 | 11.77 | |||
8 | A1 | 1367 | 1306 | 3.07 | |||
9 | A1 | 1130 | 1080 | 2.39 | |||
10 | A1 | 1036 | 990 | 2.09 | |||
11 | A1 | 800 | 765 | 2.21 | |||
12 | A1 | 414 | 396 | 0.50 | |||
13 | A1 | 199 | 190 | 1.04 | |||
14 | A2 | 3153 | 3014 | 0.00 | |||
15 | A2 | 3077 | 2941 | 0.00 | |||
16 | A2 | 1502 | 1435 | 0.00 | |||
17 | A2 | 1268 | 1212 | 0.00 | |||
18 | A2 | 1010 | 965 | 0.00 | |||
19 | A2 | 711 | 679 | 0.00 | |||
20 | A2 | 243 | 232 | 0.00 | |||
21 | A2 | 63 | 60 | 0.00 | |||
22 | B1 | 3154 | 3014 | 27.60 | |||
23 | B1 | 3088 | 2951 | 9.22 | |||
24 | B1 | 1502 | 1436 | 14.81 | |||
25 | B1 | 1317 | 1259 | 0.32 | |||
26 | B1 | 1149 | 1098 | 0.06 | |||
27 | B1 | 822 | 786 | 9.52 | |||
28 | B1 | 475 | 454 | 0.03 | |||
29 | B1 | 228 | 218 | 0.37 | |||
30 | B1 | 72 | 68 | 0.38 | |||
31 | B2 | 3152 | 3013 | 11.30 | |||
32 | B2 | 3078 | 2942 | 35.40 | |||
33 | B2 | 3048 | 2913 | 13.26 | |||
34 | B2 | 1505 | 1438 | 13.61 | |||
35 | B2 | 1454 | 1390 | 3.19 | |||
36 | B2 | 1423 | 1360 | 0.65 | |||
37 | B2 | 1406 | 1344 | 37.27 | |||
38 | B2 | 1154 | 1103 | 56.03 | |||
39 | B2 | 1028 | 982 | 13.33 | |||
40 | B2 | 985 | 941 | 15.82 | |||
41 | B2 | 634 | 606 | 5.47 | |||
42 | B2 | 316 | 302 | 12.47 |
A | B | C |
---|---|---|
0.30098 | 0.06588 | 0.05627 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.270 |
C2 | 0.000 | 0.000 | 0.064 |
C3 | 0.000 | 1.288 | -0.733 |
C4 | 0.000 | -1.288 | -0.733 |
C5 | 0.000 | 2.530 | 0.138 |
C6 | 0.000 | -2.530 | 0.138 |
H7 | 0.870 | 1.265 | -1.396 |
H8 | -0.870 | 1.265 | -1.396 |
H9 | -0.870 | -1.265 | -1.396 |
H10 | 0.870 | -1.265 | -1.396 |
H11 | 0.000 | 3.431 | -0.473 |
H12 | -0.876 | 2.546 | 0.783 |
H13 | 0.876 | 2.546 | 0.783 |
H14 | 0.000 | -3.431 | -0.473 |
H15 | 0.876 | -2.546 | 0.783 |
H16 | -0.876 | -2.546 | 0.783 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2059 | 2.3814 | 2.3814 | 2.7719 | 2.7719 | 3.0766 | 3.0766 | 3.0766 | 3.0766 | 3.8485 | 2.7359 | 2.7359 | 3.8485 | 2.7359 | 2.7359 | C2 | 1.2059 | 1.5145 | 1.5145 | 2.5314 | 2.5314 | 2.1187 | 2.1187 | 2.1187 | 2.1187 | 3.4729 | 2.7866 | 2.7866 | 3.4729 | 2.7866 | 2.7866 | C3 | 2.3814 | 1.5145 | 2.5751 | 1.5178 | 3.9160 | 1.0938 | 1.0938 | 2.7766 | 2.7766 | 2.1593 | 2.1565 | 2.1565 | 4.7259 | 4.2144 | 4.2144 | C4 | 2.3814 | 1.5145 | 2.5751 | 3.9160 | 1.5178 | 2.7766 | 2.7766 | 1.0938 | 1.0938 | 4.7259 | 4.2144 | 4.2144 | 2.1593 | 2.1565 | 2.1565 | C5 | 2.7719 | 2.5314 | 1.5178 | 3.9160 | 5.0606 | 2.1709 | 2.1709 | 4.1848 | 4.1848 | 1.0886 | 1.0884 | 1.0884 | 5.9927 | 5.1913 | 5.1913 | C6 | 2.7719 | 2.5314 | 3.9160 | 1.5178 | 5.0606 | 4.1848 | 4.1848 | 2.1709 | 2.1709 | 5.9927 | 5.1913 | 5.1913 | 1.0886 | 1.0884 | 1.0884 | H7 | 3.0766 | 2.1187 | 1.0938 | 2.7766 | 2.1709 | 4.1848 | 1.7391 | 3.0695 | 2.5293 | 2.5104 | 3.0725 | 2.5282 | 4.8640 | 4.3897 | 4.7241 | H8 | 3.0766 | 2.1187 | 1.0938 | 2.7766 | 2.1709 | 4.1848 | 1.7391 | 2.5293 | 3.0695 | 2.5104 | 2.5282 | 3.0725 | 4.8640 | 4.7241 | 4.3897 | H9 | 3.0766 | 2.1187 | 2.7766 | 1.0938 | 4.1848 | 2.1709 | 3.0695 | 2.5293 | 1.7391 | 4.8640 | 4.3897 | 4.7241 | 2.5104 | 3.0725 | 2.5282 | H10 | 3.0766 | 2.1187 | 2.7766 | 1.0938 | 4.1848 | 2.1709 | 2.5293 | 3.0695 | 1.7391 | 4.8640 | 4.7241 | 4.3897 | 2.5104 | 2.5282 | 3.0725 | H11 | 3.8485 | 3.4729 | 2.1593 | 4.7259 | 1.0886 | 5.9927 | 2.5104 | 2.5104 | 4.8640 | 4.8640 | 1.7693 | 1.7693 | 6.8623 | 6.1699 | 6.1699 | H12 | 2.7359 | 2.7866 | 2.1565 | 4.2144 | 1.0884 | 5.1913 | 3.0725 | 2.5282 | 4.3897 | 4.7241 | 1.7693 | 1.7528 | 6.1699 | 5.3845 | 5.0913 | H13 | 2.7359 | 2.7866 | 2.1565 | 4.2144 | 1.0884 | 5.1913 | 2.5282 | 3.0725 | 4.7241 | 4.3897 | 1.7693 | 1.7528 | 6.1699 | 5.0913 | 5.3845 | H14 | 3.8485 | 3.4729 | 4.7259 | 2.1593 | 5.9927 | 1.0886 | 4.8640 | 4.8640 | 2.5104 | 2.5104 | 6.8623 | 6.1699 | 6.1699 | 1.7693 | 1.7693 | H15 | 2.7359 | 2.7866 | 4.2144 | 2.1565 | 5.1913 | 1.0884 | 4.3897 | 4.7241 | 3.0725 | 2.5282 | 6.1699 | 5.3845 | 5.0913 | 1.7693 | 1.7528 | H16 | 2.7359 | 2.7866 | 4.2144 | 2.1565 | 5.1913 | 1.0884 | 4.7241 | 4.3897 | 2.5282 | 3.0725 | 6.1699 | 5.0913 | 5.3845 | 1.7693 | 1.7528 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.772 | O1 | C2 | C4 | 121.772 | |
C2 | C3 | C5 | 113.190 | C2 | C3 | H7 | 107.541 | |
C2 | C3 | H8 | 107.541 | C2 | C4 | C6 | 113.190 | |
C2 | C4 | H9 | 107.541 | C2 | C4 | H10 | 107.541 | |
C3 | C2 | C4 | 116.456 | C3 | C5 | H11 | 110.807 | |
C3 | C5 | H12 | 110.602 | C3 | C5 | H13 | 110.602 | |
C4 | C6 | H14 | 110.807 | C4 | C6 | H15 | 110.602 | |
C4 | C6 | H16 | 110.602 | C5 | C3 | H7 | 111.422 | |
C5 | C3 | H8 | 111.422 | C6 | C4 | H9 | 111.422 | |
C6 | C4 | H10 | 111.422 | H7 | C3 | H8 | 105.308 | |
H9 | C4 | H10 | 105.308 | H11 | C5 | H12 | 108.732 | |
H11 | C5 | H13 | 108.732 | H12 | C5 | H13 | 107.267 | |
H14 | C6 | H15 | 108.732 | H14 | C6 | H16 | 108.732 | |
H15 | C6 | H16 | 107.267 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.851 | |||
2 | C | 0.993 | |||
3 | C | -0.432 | |||
4 | C | -0.432 | |||
5 | C | -0.919 | |||
6 | C | -0.919 | |||
7 | H | 0.294 | |||
8 | H | 0.294 | |||
9 | H | 0.294 | |||
10 | H | 0.294 | |||
11 | H | 0.172 | |||
12 | H | 0.260 | |||
13 | H | 0.260 | |||
14 | H | 0.172 | |||
15 | H | 0.260 | |||
16 | H | 0.260 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.792 | 2.792 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.808 | 0.000 | 0.000 |
y | 0.000 | 11.211 | 0.000 |
z | 0.000 | 0.000 | 9.548 |
<r2> | 213.119 |
---|---|
(<r2>)1/2 | 14.599 |