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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -308.673854 |
Energy at 298.15K | -308.685283 |
HF Energy | -308.673854 |
Nuclear repulsion energy |
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' | 3098 | 3037 | 24.12 | |||
2 | A' | 3084 | 3023 | 37.09 | |||
3 | A' | 3004 | 2945 | 25.56 | |||
4 | A' | 2974 | 2916 | 126.68 | |||
5 | A' | 2928 | 2870 | 75.98 | |||
6 | A' | 2836 | 2780 | 77.09 | |||
7 | A' | 1513 | 1484 | 3.34 | |||
8 | A' | 1508 | 1479 | 0.25 | |||
9 | A' | 1483 | 1454 | 9.33 | |||
10 | A' | 1471 | 1442 | 2.58 | |||
11 | A' | 1403 | 1376 | 38.16 | |||
12 | A' | 1363 | 1336 | 19.88 | |||
13 | A' | 1235 | 1211 | 18.66 | |||
14 | A' | 1169 | 1146 | 6.87 | |||
15 | A' | 1137 | 1115 | 34.65 | |||
16 | A' | 1119 | 1097 | 5.29 | |||
17 | A' | 1047 | 1027 | 54.45 | |||
18 | A' | 833 | 817 | 7.07 | |||
19 | A' | 525 | 515 | 6.99 | |||
20 | A' | 436 | 428 | 9.71 | |||
21 | A' | 251 | 246 | 2.58 | |||
22 | A' | 184 | 181 | 1.87 | |||
23 | A' | 52 | 51 | 3.77 | |||
24 | A" | 3083 | 3023 | 27.49 | |||
25 | A" | 3072 | 3012 | 45.99 | |||
26 | A" | 2973 | 2915 | 20.25 | |||
27 | A" | 2925 | 2868 | 78.55 | |||
28 | A" | 1512 | 1483 | 10.88 | |||
29 | A" | 1490 | 1461 | 0.03 | |||
30 | A" | 1485 | 1456 | 3.40 | |||
31 | A" | 1472 | 1443 | 0.02 | |||
32 | A" | 1375 | 1348 | 66.75 | |||
33 | A" | 1193 | 1170 | 55.38 | |||
34 | A" | 1166 | 1143 | 4.26 | |||
35 | A" | 1130 | 1108 | 329.26 | |||
36 | A" | 1064 | 1043 | 78.24 | |||
37 | A" | 894 | 876 | 14.14 | |||
38 | A" | 464 | 455 | 2.54 | |||
39 | A" | 348 | 342 | 1.18 | |||
40 | A" | 245 | 240 | 0.01 | |||
41 | A" | 207 | 203 | 0.03 | |||
42 | A" | 35 | 34 | 0.04 |
A | B | C |
---|---|---|
0.21859 | 0.07383 | 0.06178 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.465 | -0.526 | 1.115 |
O2 | -0.465 | -0.526 | -1.115 |
C3 | -0.465 | 0.240 | 2.308 |
C4 | -0.465 | 0.240 | -2.308 |
C5 | 0.082 | 0.154 | 0.000 |
C6 | 1.612 | 0.095 | 0.000 |
H7 | 0.555 | 0.457 | 2.677 |
H8 | 0.555 | 0.457 | -2.677 |
H9 | -0.989 | -0.361 | 3.061 |
H10 | -0.989 | -0.361 | -3.061 |
H11 | -0.999 | 1.201 | 2.177 |
H12 | -0.999 | 1.201 | -2.177 |
H13 | -0.266 | 1.213 | 0.000 |
H14 | 1.927 | -0.957 | 0.000 |
H15 | 2.028 | 0.594 | -0.887 |
H16 | 2.028 | 0.594 | 0.887 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.2295 | 1.4174 | 3.5069 | 1.4151 | 2.4375 | 2.1084 | 4.0474 | 2.0226 | 4.2121 | 2.0964 | 3.7554 | 2.0747 | 2.6738 | 3.3871 | 2.7415 | O2 | 2.2295 | 3.5069 | 1.4174 | 1.4151 | 2.4375 | 4.0474 | 2.1084 | 4.2121 | 2.0226 | 3.7554 | 2.0964 | 2.0747 | 2.6738 | 2.7415 | 3.3871 | C3 | 1.4174 | 3.5069 | 4.6152 | 2.3729 | 3.1081 | 1.1058 | 5.0923 | 1.0970 | 5.4278 | 1.1072 | 4.6177 | 2.5122 | 3.5324 | 4.0674 | 2.8903 | C4 | 3.5069 | 1.4174 | 4.6152 | 2.3729 | 3.1081 | 5.0923 | 1.1058 | 5.4278 | 1.0970 | 4.6177 | 1.1072 | 2.5122 | 3.5324 | 2.8903 | 4.0674 | C5 | 1.4151 | 1.4151 | 2.3729 | 2.3729 | 1.5319 | 2.7352 | 2.7352 | 3.2836 | 3.2836 | 2.6467 | 2.6467 | 1.1149 | 2.1538 | 2.1835 | 2.1835 | C6 | 2.4375 | 2.4375 | 3.1081 | 3.1081 | 1.5319 | 2.9009 | 2.9009 | 4.0428 | 4.0428 | 3.5756 | 3.5756 | 2.1863 | 1.0977 | 1.0993 | 1.0993 | H7 | 2.1084 | 4.0474 | 1.1058 | 5.0923 | 2.7352 | 2.9009 | 5.3537 | 1.7885 | 5.9982 | 1.7939 | 5.1508 | 2.9002 | 3.3239 | 3.8589 | 2.3217 | H8 | 4.0474 | 2.1084 | 5.0923 | 1.1058 | 2.7352 | 2.9009 | 5.3537 | 5.9982 | 1.7885 | 5.1508 | 1.7939 | 2.9002 | 3.3239 | 2.3217 | 3.8589 | H9 | 2.0226 | 4.2121 | 1.0970 | 5.4278 | 3.2836 | 4.0428 | 1.7885 | 5.9982 | 6.1227 | 1.7943 | 5.4663 | 3.5171 | 4.2695 | 5.0597 | 3.8386 | H10 | 4.2121 | 2.0226 | 5.4278 | 1.0970 | 3.2836 | 4.0428 | 5.9982 | 1.7885 | 6.1227 | 5.4663 | 1.7943 | 3.5171 | 4.2695 | 3.8386 | 5.0597 | H11 | 2.0964 | 3.7554 | 1.1072 | 4.6177 | 2.6467 | 3.5756 | 1.7939 | 5.1508 | 1.7943 | 5.4663 | 4.3545 | 2.2974 | 4.2378 | 4.3501 | 3.3460 | H12 | 3.7554 | 2.0964 | 4.6177 | 1.1072 | 2.6467 | 3.5756 | 5.1508 | 1.7939 | 5.4663 | 1.7943 | 4.3545 | 2.2974 | 4.2378 | 3.3460 | 4.3501 | H13 | 2.0747 | 2.0747 | 2.5122 | 2.5122 | 1.1149 | 2.1863 | 2.9002 | 2.9002 | 3.5171 | 3.5171 | 2.2974 | 2.2974 | 3.0853 | 2.5364 | 2.5364 | H14 | 2.6738 | 2.6738 | 3.5324 | 3.5324 | 2.1538 | 1.0977 | 3.3239 | 3.3239 | 4.2695 | 4.2695 | 4.2378 | 4.2378 | 3.0853 | 1.7891 | 1.7891 | H15 | 3.3871 | 2.7415 | 4.0674 | 2.8903 | 2.1835 | 1.0993 | 3.8589 | 2.3217 | 5.0597 | 3.8386 | 4.3501 | 3.3460 | 2.5364 | 1.7891 | 1.7746 | H16 | 2.7415 | 3.3871 | 2.8903 | 4.0674 | 2.1835 | 1.0993 | 2.3217 | 3.8589 | 3.8386 | 5.0597 | 3.3460 | 4.3501 | 2.5364 | 1.7891 | 1.7746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H7 | 112.705 | O1 | C3 | H9 | 106.592 | |
O1 | C3 | H11 | 111.613 | O1 | C5 | O2 | 104.549 | |
O1 | C5 | C6 | 111.531 | O1 | C5 | H13 | 109.356 | |
O2 | C4 | H8 | 112.705 | O2 | C4 | H10 | 106.592 | |
O2 | C4 | H12 | 111.613 | O2 | C5 | C6 | 111.531 | |
O2 | C5 | H13 | 109.356 | C3 | O1 | C5 | 114.201 | |
C4 | O2 | C5 | 114.201 | C5 | C6 | H14 | 108.658 | |
C5 | C6 | H15 | 111.279 | C5 | C6 | H16 | 111.279 | |
C6 | C5 | H13 | 110.347 | H7 | C3 | H9 | 108.527 | |
H7 | C3 | H11 | 108.344 | H8 | C4 | H10 | 108.527 | |
H8 | C4 | H12 | 108.344 | H9 | C3 | H11 | 108.956 | |
H10 | C4 | H12 | 108.956 | H14 | C6 | H15 | 108.987 | |
H14 | C6 | H16 | 108.987 | H15 | C6 | H16 | 107.601 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.439 | |||
2 | O | -0.439 | |||
3 | C | -0.221 | |||
4 | C | -0.221 | |||
5 | C | 0.366 | |||
6 | C | -0.487 | |||
7 | H | 0.136 | |||
8 | H | 0.136 | |||
9 | H | 0.168 | |||
10 | H | 0.168 | |||
11 | H | 0.135 | |||
12 | H | 0.135 | |||
13 | H | 0.091 | |||
14 | H | 0.174 | |||
15 | H | 0.149 | |||
16 | H | 0.149 |
x | y | z | Total | |
---|---|---|---|---|
0.843 | 2.106 | 0.000 | 2.268 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.306 | -0.088 | 0.000 |
y | -0.088 | 6.713 | 0.000 |
z | 0.000 | 0.000 | 9.584 |
<r2> | 200.908 |
---|---|
(<r2>)1/2 | 14.174 |