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 | D3D | 1A1G |
hartrees | |
---|---|
Energy at 0K | -686.991221 |
Energy at 298.15K | |
HF Energy | -686.991221 |
Nuclear repulsion energy | 817.562488 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 3648 | 3628 | 0.00 | |||
2 | A1g | 2903 | 2887 | 0.00 | |||
3 | A1g | 1399 | 1391 | 0.00 | |||
4 | A1g | 1311 | 1304 | 0.00 | |||
5 | A1g | 1106 | 1100 | 0.00 | |||
6 | A1g | 970 | 965 | 0.00 | |||
7 | A1g | 421 | 418 | 0.00 | |||
8 | A1g | 111 | 110 | 0.00 | |||
9 | A1u | 1270 | 1263 | 0.00 | |||
10 | A1u | 944 | 939 | 0.00 | |||
11 | A1u | 298 | 296 | 0.00 | |||
12 | A1u | 52i | 52i | 0.00 | |||
13 | A2g | 1132 | 1126 | 0.00 | |||
14 | A2g | 611 | 608 | 0.00 | |||
15 | A2g | 37 | 37 | 0.00 | |||
16 | A2u | 3646 | 3626 | 34.18 | |||
17 | A2u | 2933 | 2917 | 179.03 | |||
18 | A2u | 1407 | 1400 | 16.98 | |||
19 | A2u | 1237 | 1230 | 0.93 | |||
20 | A2u | 1070 | 1064 | 25.77 | |||
21 | A2u | 547 | 544 | 0.17 | |||
22 | A2u | 224 | 223 | 17.45 | |||
23 | Eg | 3646 | 3626 | 0.00 | |||
23 | Eg | 3646 | 3626 | 0.00 | |||
24 | Eg | 2907 | 2891 | 0.00 | |||
24 | Eg | 2907 | 2891 | 0.00 | |||
25 | Eg | 1390 | 1382 | 0.00 | |||
25 | Eg | 1390 | 1382 | 0.00 | |||
26 | Eg | 1322 | 1315 | 0.00 | |||
26 | Eg | 1322 | 1315 | 0.00 | |||
27 | Eg | 1176 | 1170 | 0.00 | |||
27 | Eg | 1176 | 1170 | 0.00 | |||
28 | Eg | 1068 | 1062 | 0.00 | |||
28 | Eg | 1068 | 1062 | 0.00 | |||
29 | Eg | 951 | 945 | 0.00 | |||
29 | Eg | 951 | 945 | 0.00 | |||
30 | Eg | 395 | 392 | 0.00 | |||
30 | Eg | 395 | 392 | 0.00 | |||
31 | Eg | 358 | 356 | 0.00 | |||
31 | Eg | 358 | 356 | 0.00 | |||
32 | Eg | 272 | 271 | 0.00 | |||
32 | Eg | 272 | 271 | 0.00 | |||
33 | Eg | 61 | 61 | 0.00 | |||
33 | Eg | 61 | 61 | 0.00 | |||
34 | Eu | 3647 | 3627 | 17.08 | |||
34 | Eu | 3647 | 3627 | 17.08 | |||
35 | Eu | 2894 | 2878 | 0.55 | |||
35 | Eu | 2894 | 2878 | 0.55 | |||
36 | Eu | 1382 | 1374 | 131.36 | |||
36 | Eu | 1382 | 1374 | 131.36 | |||
37 | Eu | 1324 | 1317 | 35.83 | |||
37 | Eu | 1324 | 1317 | 35.85 | |||
38 | Eu | 1159 | 1153 | 67.98 | |||
38 | Eu | 1159 | 1153 | 67.97 | |||
39 | Eu | 1072 | 1066 | 111.58 | |||
39 | Eu | 1072 | 1066 | 111.60 | |||
40 | Eu | 939 | 934 | 216.02 | |||
40 | Eu | 939 | 934 | 215.97 | |||
41 | Eu | 606 | 603 | 6.87 | |||
41 | Eu | 606 | 603 | 6.87 | |||
42 | Eu | 294 | 292 | 61.53 | |||
42 | Eu | 294 | 292 | 61.52 | |||
43 | Eu | 147 | 146 | 228.45 | |||
43 | Eu | 147 | 146 | 228.42 | |||
44 | Eu | 63 | 62 | 11.20 | |||
44 | Eu | 63 | 62 | 11.19 |
A | B | C |
---|---|---|
0.03191 | 0.03191 | 0.01667 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.280 | 0.739 | 0.246 |
C2 | 0.000 | -1.478 | 0.246 |
C3 | 1.280 | 0.739 | 0.246 |
C4 | 0.000 | 1.478 | -0.246 |
C5 | -1.280 | -0.739 | -0.246 |
C6 | 1.280 | -0.739 | -0.246 |
O7 | -2.482 | 1.433 | -0.081 |
O8 | 0.000 | -2.866 | -0.081 |
O9 | 2.482 | 1.433 | -0.081 |
O10 | 0.000 | 2.866 | 0.081 |
O11 | -2.482 | -1.433 | 0.081 |
O12 | 2.482 | -1.433 | 0.081 |
H13 | -1.272 | 0.734 | 1.355 |
H14 | 0.000 | -1.468 | 1.355 |
H15 | 1.272 | 0.734 | 1.355 |
H16 | 0.000 | 1.468 | -1.355 |
H17 | -1.272 | -0.734 | -1.355 |
H18 | 1.272 | -0.734 | -1.355 |
H19 | -2.549 | 1.472 | -1.053 |
H20 | 0.000 | -2.943 | -1.053 |
H21 | 2.549 | 1.472 | -1.053 |
H22 | 0.000 | 2.943 | 1.053 |
H23 | -2.549 | -1.472 | 1.053 |
H24 | 2.549 | -1.472 | 1.053 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | O9 | O10 | O11 | O12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5604 | 2.5604 | 1.5581 | 1.5581 | 2.9972 | 1.4259 | 3.8396 | 3.8396 | 2.4879 | 2.4879 | 4.3473 | 1.1088 | 2.7822 | 2.7822 | 2.1759 | 2.1759 | 3.3535 | 1.9580 | 4.1093 | 4.1093 | 2.6735 | 2.6735 | 4.4944 | C2 | 2.5604 | 2.5604 | 2.9972 | 1.5581 | 1.5581 | 3.8396 | 1.4259 | 3.8396 | 4.3473 | 2.4879 | 2.4879 | 2.7822 | 1.1088 | 2.7822 | 3.3535 | 2.1759 | 2.1759 | 4.1093 | 1.9580 | 4.1093 | 4.4944 | 2.6735 | 2.6735 | C3 | 2.5604 | 2.5604 | 1.5581 | 2.9972 | 1.5581 | 3.8396 | 3.8396 | 1.4259 | 2.4879 | 4.3473 | 2.4879 | 2.7822 | 2.7822 | 1.1088 | 2.1759 | 3.3535 | 2.1759 | 4.1093 | 4.1093 | 1.9580 | 2.6735 | 4.4944 | 2.6735 | C4 | 1.5581 | 2.9972 | 1.5581 | 2.5604 | 2.5604 | 2.4879 | 4.3473 | 2.4879 | 1.4259 | 3.8396 | 3.8396 | 2.1759 | 3.3535 | 2.1759 | 1.1088 | 2.7822 | 2.7822 | 2.6735 | 4.4944 | 2.6735 | 1.9580 | 4.1093 | 4.1093 | C5 | 1.5581 | 1.5581 | 2.9972 | 2.5604 | 2.5604 | 2.4879 | 2.4879 | 4.3473 | 3.8396 | 1.4259 | 3.8396 | 2.1759 | 2.1759 | 3.3535 | 2.7822 | 1.1088 | 2.7822 | 2.6735 | 2.6735 | 4.4944 | 4.1093 | 1.9580 | 4.1093 | C6 | 2.9972 | 1.5581 | 1.5581 | 2.5604 | 2.5604 | 4.3473 | 2.4879 | 2.4879 | 3.8396 | 3.8396 | 1.4259 | 3.3535 | 2.1759 | 2.1759 | 2.7822 | 2.7822 | 1.1088 | 4.4944 | 2.6735 | 2.6735 | 4.1093 | 4.1093 | 1.9580 | O7 | 1.4259 | 3.8396 | 3.8396 | 2.4879 | 2.4879 | 4.3473 | 4.9640 | 4.9640 | 2.8706 | 2.8706 | 5.7343 | 2.0042 | 4.0793 | 4.0793 | 2.7900 | 2.7900 | 4.5175 | 0.9744 | 5.1240 | 5.1240 | 3.1189 | 3.1189 | 5.9189 | O8 | 3.8396 | 1.4259 | 3.8396 | 4.3473 | 2.4879 | 2.4879 | 4.9640 | 4.9640 | 5.7343 | 2.8706 | 2.8706 | 4.0793 | 2.0042 | 4.0793 | 4.5175 | 2.7900 | 2.7900 | 5.1240 | 0.9744 | 5.1240 | 5.9189 | 3.1189 | 3.1189 | O9 | 3.8396 | 3.8396 | 1.4259 | 2.4879 | 4.3473 | 2.4879 | 4.9640 | 4.9640 | 2.8706 | 5.7343 | 2.8706 | 4.0793 | 4.0793 | 2.0042 | 2.7900 | 4.5175 | 2.7900 | 5.1240 | 5.1240 | 0.9744 | 3.1189 | 5.9189 | 3.1189 | O10 | 2.4879 | 4.3473 | 2.4879 | 1.4259 | 3.8396 | 3.8396 | 2.8706 | 5.7343 | 2.8706 | 4.9640 | 4.9640 | 2.7900 | 4.5175 | 2.7900 | 2.0042 | 4.0793 | 4.0793 | 3.1189 | 5.9189 | 3.1189 | 0.9744 | 5.1240 | 5.1240 | O11 | 2.4879 | 2.4879 | 4.3473 | 3.8396 | 1.4259 | 3.8396 | 2.8706 | 2.8706 | 5.7343 | 4.9640 | 4.9640 | 2.7900 | 2.7900 | 4.5175 | 4.0793 | 2.0042 | 4.0793 | 3.1189 | 3.1189 | 5.9189 | 5.1240 | 0.9744 | 5.1240 | O12 | 4.3473 | 2.4879 | 2.4879 | 3.8396 | 3.8396 | 1.4259 | 5.7343 | 2.8706 | 2.8706 | 4.9640 | 4.9640 | 4.5175 | 2.7900 | 2.7900 | 4.0793 | 4.0793 | 2.0042 | 5.9189 | 3.1189 | 3.1189 | 5.1240 | 5.1240 | 0.9744 | H13 | 1.1088 | 2.7822 | 2.7822 | 2.1759 | 2.1759 | 3.3535 | 2.0042 | 4.0793 | 4.0793 | 2.7900 | 2.7900 | 4.5175 | 2.5431 | 2.5431 | 3.0823 | 3.0823 | 3.9960 | 2.8237 | 4.5757 | 4.5757 | 2.5668 | 2.5668 | 4.4219 | H14 | 2.7822 | 1.1088 | 2.7822 | 3.3535 | 2.1759 | 2.1759 | 4.0793 | 2.0042 | 4.0793 | 4.5175 | 2.7900 | 2.7900 | 2.5431 | 2.5431 | 3.9960 | 3.0823 | 3.0823 | 4.5757 | 2.8237 | 4.5757 | 4.4219 | 2.5668 | 2.5668 | H15 | 2.7822 | 2.7822 | 1.1088 | 2.1759 | 3.3535 | 2.1759 | 4.0793 | 4.0793 | 2.0042 | 2.7900 | 4.5175 | 2.7900 | 2.5431 | 2.5431 | 3.0823 | 3.9960 | 3.0823 | 4.5757 | 4.5757 | 2.8237 | 2.5668 | 4.4219 | 2.5668 | H16 | 2.1759 | 3.3535 | 2.1759 | 1.1088 | 2.7822 | 2.7822 | 2.7900 | 4.5175 | 2.7900 | 2.0042 | 4.0793 | 4.0793 | 3.0823 | 3.9960 | 3.0823 | 2.5431 | 2.5431 | 2.5668 | 4.4219 | 2.5668 | 2.8237 | 4.5757 | 4.5757 | H17 | 2.1759 | 2.1759 | 3.3535 | 2.7822 | 1.1088 | 2.7822 | 2.7900 | 2.7900 | 4.5175 | 4.0793 | 2.0042 | 4.0793 | 3.0823 | 3.0823 | 3.9960 | 2.5431 | 2.5431 | 2.5668 | 2.5668 | 4.4219 | 4.5757 | 2.8237 | 4.5757 | H18 | 3.3535 | 2.1759 | 2.1759 | 2.7822 | 2.7822 | 1.1088 | 4.5175 | 2.7900 | 2.7900 | 4.0793 | 4.0793 | 2.0042 | 3.9960 | 3.0823 | 3.0823 | 2.5431 | 2.5431 | 4.4219 | 2.5668 | 2.5668 | 4.5757 | 4.5757 | 2.8237 | H19 | 1.9580 | 4.1093 | 4.1093 | 2.6735 | 2.6735 | 4.4944 | 0.9744 | 5.1240 | 5.1240 | 3.1189 | 3.1189 | 5.9189 | 2.8237 | 4.5757 | 4.5757 | 2.5668 | 2.5668 | 4.4219 | 5.0979 | 5.0979 | 3.6188 | 3.6188 | 6.2517 | H20 | 4.1093 | 1.9580 | 4.1093 | 4.4944 | 2.6735 | 2.6735 | 5.1240 | 0.9744 | 5.1240 | 5.9189 | 3.1189 | 3.1189 | 4.5757 | 2.8237 | 4.5757 | 4.4219 | 2.5668 | 2.5668 | 5.0979 | 5.0979 | 6.2517 | 3.6188 | 3.6188 | H21 | 4.1093 | 4.1093 | 1.9580 | 2.6735 | 4.4944 | 2.6735 | 5.1240 | 5.1240 | 0.9744 | 3.1189 | 5.9189 | 3.1189 | 4.5757 | 4.5757 | 2.8237 | 2.5668 | 4.4219 | 2.5668 | 5.0979 | 5.0979 | 3.6188 | 6.2517 | 3.6188 | H22 | 2.6735 | 4.4944 | 2.6735 | 1.9580 | 4.1093 | 4.1093 | 3.1189 | 5.9189 | 3.1189 | 0.9744 | 5.1240 | 5.1240 | 2.5668 | 4.4219 | 2.5668 | 2.8237 | 4.5757 | 4.5757 | 3.6188 | 6.2517 | 3.6188 | 5.0979 | 5.0979 | H23 | 2.6735 | 2.6735 | 4.4944 | 4.1093 | 1.9580 | 4.1093 | 3.1189 | 3.1189 | 5.9189 | 5.1240 | 0.9744 | 5.1240 | 2.5668 | 2.5668 | 4.4219 | 4.5757 | 2.8237 | 4.5757 | 3.6188 | 3.6188 | 6.2517 | 5.0979 | 5.0979 | H24 | 4.4944 | 2.6735 | 2.6735 | 4.1093 | 4.1093 | 1.9580 | 5.9189 | 3.1189 | 3.1189 | 5.1240 | 5.1240 | 0.9744 | 4.4219 | 2.5668 | 2.5668 | 4.5757 | 4.5757 | 2.8237 | 6.2517 | 3.6188 | 3.6188 | 5.0979 | 5.0979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 110.495 | C1 | C4 | O10 | 112.895 | |
C1 | C4 | H16 | 108.169 | C1 | C5 | C2 | 110.495 | |
C1 | C5 | O11 | 112.895 | C1 | C5 | H17 | 108.169 | |
C1 | O7 | H19 | 107.833 | C2 | C5 | O11 | 112.895 | |
C2 | C5 | H17 | 108.169 | C2 | C6 | C3 | 110.495 | |
C2 | C6 | O12 | 112.895 | C2 | C6 | H18 | 108.169 | |
C2 | O8 | H20 | 107.833 | C3 | C4 | O10 | 112.895 | |
C3 | C4 | H16 | 108.169 | C3 | C6 | O12 | 112.895 | |
C3 | C6 | H18 | 108.169 | C3 | O9 | H21 | 107.833 | |
C4 | C1 | C5 | 110.495 | C4 | C1 | O7 | 112.895 | |
C4 | C1 | H13 | 108.169 | C4 | C3 | C6 | 110.495 | |
C4 | C3 | O9 | 112.895 | C4 | C3 | H15 | 108.169 | |
C4 | O10 | H22 | 107.833 | C5 | C1 | O7 | 112.895 | |
C5 | C1 | H13 | 108.169 | C5 | C2 | C6 | 110.495 | |
C5 | C2 | O8 | 112.895 | C5 | C2 | H14 | 108.169 | |
C5 | O11 | H23 | 107.833 | C6 | C2 | O8 | 112.895 | |
C6 | C2 | H14 | 108.169 | C6 | C3 | O9 | 112.895 | |
C6 | C3 | H15 | 108.169 | C6 | O12 | H24 | 107.833 | |
O7 | C1 | H13 | 103.798 | O8 | C2 | H14 | 103.798 | |
O9 | C3 | H15 | 103.798 | O10 | C4 | H16 | 103.798 | |
O11 | C5 | H17 | 103.798 | O12 | C6 | H18 | 103.798 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.049 | |||
2 | C | 0.049 | |||
3 | C | 0.049 | |||
4 | C | 0.049 | |||
5 | C | 0.049 | |||
6 | C | 0.049 | |||
7 | O | -0.365 | |||
8 | O | -0.365 | |||
9 | O | -0.365 | |||
10 | O | -0.365 | |||
11 | O | -0.365 | |||
12 | O | -0.365 | |||
13 | H | 0.053 | |||
14 | H | 0.053 | |||
15 | H | 0.053 | |||
16 | H | 0.053 | |||
17 | H | 0.053 | |||
18 | H | 0.053 | |||
19 | H | 0.262 | |||
20 | H | 0.262 | |||
21 | H | 0.262 | |||
22 | H | 0.262 | |||
23 | H | 0.262 | |||
24 | H | 0.262 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.879 | 0.000 | 0.000 |
y | 0.000 | 13.880 | -0.000 |
z | 0.000 | -0.000 | 12.152 |
<r2> | 604.038 |
---|---|
(<r2>)1/2 | 24.577 |