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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -384.084804 |
Energy at 298.15K | -384.098593 |
HF Energy | -384.084804 |
Nuclear repulsion energy | 368.044657 |
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 | 3516 | 3380 | 15.19 | |||
2 | A | 3128 | 3006 | 77.34 | |||
3 | A | 3125 | 3003 | 31.96 | |||
4 | A | 3122 | 3001 | 3.98 | |||
5 | A | 3100 | 2979 | 1.92 | |||
6 | A | 3088 | 2968 | 5.37 | |||
7 | A | 3075 | 2956 | 26.03 | |||
8 | A | 3066 | 2947 | 3.44 | |||
9 | A | 3064 | 2945 | 2.17 | |||
10 | A | 3050 | 2932 | 41.93 | |||
11 | A | 3048 | 2930 | 10.18 | |||
12 | A | 3034 | 2916 | 7.55 | |||
13 | A | 1794 | 1725 | 166.56 | |||
14 | A | 1564 | 1504 | 9.65 | |||
15 | A | 1560 | 1500 | 10.22 | |||
16 | A | 1552 | 1491 | 7.35 | |||
17 | A | 1541 | 1481 | 0.72 | |||
18 | A | 1535 | 1476 | 0.51 | |||
19 | A | 1505 | 1447 | 24.41 | |||
20 | A | 1455 | 1398 | 7.61 | |||
21 | A | 1419 | 1364 | 41.72 | |||
22 | A | 1404 | 1349 | 0.69 | |||
23 | A | 1389 | 1335 | 29.80 | |||
24 | A | 1374 | 1321 | 0.66 | |||
25 | A | 1366 | 1313 | 0.04 | |||
26 | A | 1346 | 1294 | 2.15 | |||
27 | A | 1330 | 1278 | 0.20 | |||
28 | A | 1296 | 1246 | 15.77 | |||
29 | A | 1257 | 1208 | 0.00 | |||
30 | A | 1169 | 1123 | 1.53 | |||
31 | A | 1155 | 1110 | 59.93 | |||
32 | A | 1109 | 1066 | 176.47 | |||
33 | A | 1073 | 1031 | 0.04 | |||
34 | A | 1059 | 1018 | 39.32 | |||
35 | A | 1013 | 974 | 30.66 | |||
36 | A | 1011 | 972 | 0.11 | |||
37 | A | 928 | 892 | 3.93 | |||
38 | A | 882 | 847 | 7.50 | |||
39 | A | 866 | 832 | 1.40 | |||
40 | A | 781 | 751 | 1.36 | |||
41 | A | 743 | 714 | 17.11 | |||
42 | A | 663 | 637 | 112.49 | |||
43 | A | 627 | 603 | 22.94 | |||
44 | A | 532 | 512 | 36.99 | |||
45 | A | 508 | 488 | 31.88 | |||
46 | A | 408 | 392 | 0.94 | |||
47 | A | 305 | 293 | 2.45 | |||
48 | A | 245 | 236 | 0.01 | |||
49 | A | 226 | 218 | 2.17 | |||
50 | A | 139 | 133 | 0.01 | |||
51 | A | 124 | 119 | 0.18 | |||
52 | A | 98 | 94 | 0.92 | |||
53 | A | 61 | 59 | 0.00 | |||
54 | A | 39 | 37 | 0.14 |
A | B | C |
---|---|---|
0.24051 | 0.02166 | 0.02025 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.072 | -0.215 | 0.000 |
C2 | 2.727 | 0.533 | -0.000 |
C3 | 1.528 | -0.432 | 0.000 |
C4 | 0.181 | 0.310 | -0.000 |
C5 | -1.011 | -0.652 | 0.000 |
C6 | -2.319 | 0.094 | -0.000 |
O7 | -3.378 | -0.790 | 0.000 |
O8 | -2.475 | 1.309 | -0.000 |
H9 | 4.915 | 0.486 | -0.000 |
H10 | 4.157 | -0.853 | 0.889 |
H11 | 4.157 | -0.854 | -0.888 |
H12 | 2.665 | 1.183 | -0.884 |
H13 | 2.665 | 1.183 | 0.884 |
H14 | 1.589 | -1.083 | 0.885 |
H15 | 1.589 | -1.083 | -0.885 |
H16 | 0.115 | 0.962 | -0.880 |
H17 | 0.115 | 0.962 | 0.880 |
H18 | -0.993 | -1.308 | 0.880 |
H19 | -0.993 | -1.309 | -0.880 |
H20 | -4.223 | -0.264 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5389 | 2.5531 | 3.9254 | 5.1008 | 6.3985 | 7.4717 | 6.7217 | 1.0964 | 1.0973 | 1.0973 | 2.1714 | 2.1714 | 2.7750 | 2.7750 | 4.2207 | 4.2207 | 5.2550 | 5.2550 | 8.2943 | C2 | 1.5389 | 1.5396 | 2.5553 | 3.9207 | 5.0654 | 6.2466 | 5.2594 | 2.1882 | 2.1810 | 2.1810 | 1.0991 | 1.0991 | 2.1659 | 2.1659 | 2.7893 | 2.7893 | 4.2427 | 4.2427 | 6.9951 | C3 | 2.5531 | 1.5396 | 1.5373 | 2.5476 | 3.8830 | 4.9186 | 4.3652 | 3.5092 | 2.8069 | 2.8069 | 2.1645 | 2.1645 | 1.1003 | 1.1003 | 2.1713 | 2.1713 | 2.8095 | 2.8096 | 5.7527 | C4 | 3.9254 | 2.5553 | 1.5373 | 1.5312 | 2.5101 | 3.7254 | 2.8382 | 4.7365 | 4.2363 | 4.2363 | 2.7773 | 2.7773 | 2.1691 | 2.1691 | 1.0975 | 1.0975 | 2.1844 | 2.1844 | 4.4412 | C5 | 5.1008 | 3.9207 | 2.5476 | 1.5312 | 1.5065 | 2.3715 | 2.4475 | 6.0333 | 5.2470 | 5.2470 | 4.2021 | 4.2021 | 2.7797 | 2.7797 | 2.1553 | 2.1553 | 1.0985 | 1.0985 | 3.2354 | C6 | 6.3985 | 5.0654 | 3.8830 | 2.5101 | 1.5065 | 1.3795 | 1.2251 | 7.2446 | 6.6052 | 6.6052 | 5.1781 | 5.1781 | 4.1767 | 4.1767 | 2.7303 | 2.7303 | 2.1221 | 2.1221 | 1.9366 | O7 | 7.4717 | 6.2466 | 4.9186 | 3.7254 | 2.3715 | 1.3795 | 2.2857 | 8.3901 | 7.5871 | 7.5871 | 6.4183 | 6.4182 | 5.0536 | 5.0536 | 4.0058 | 4.0058 | 2.5949 | 2.5949 | 0.9952 | O8 | 6.7217 | 5.2594 | 4.3652 | 2.8382 | 2.4475 | 1.2251 | 2.2857 | 7.4352 | 7.0318 | 7.0319 | 5.2171 | 5.2170 | 4.7982 | 4.7983 | 2.7575 | 2.7573 | 3.1346 | 3.1347 | 2.3518 | H9 | 1.0964 | 2.1882 | 3.5092 | 4.7365 | 6.0333 | 7.2446 | 8.3901 | 7.4352 | 1.7770 | 1.7770 | 2.5156 | 2.5156 | 3.7823 | 3.7823 | 4.9027 | 4.9027 | 6.2360 | 6.2361 | 9.1679 | H10 | 1.0973 | 2.1810 | 2.8069 | 4.2363 | 5.2470 | 6.6052 | 7.5871 | 7.0318 | 1.7770 | 1.7766 | 3.0846 | 2.5245 | 2.5781 | 3.1291 | 4.7707 | 4.4308 | 5.1693 | 5.4635 | 8.4469 | H11 | 1.0973 | 2.1810 | 2.8069 | 4.2363 | 5.2470 | 6.6052 | 7.5871 | 7.0319 | 1.7770 | 1.7766 | 2.5245 | 3.0846 | 3.1291 | 2.5781 | 4.4308 | 4.7707 | 5.4634 | 5.1693 | 8.4469 | H12 | 2.1714 | 1.0991 | 2.1645 | 2.7773 | 4.2021 | 5.1781 | 6.4183 | 5.2171 | 2.5156 | 3.0846 | 2.5245 | 1.7684 | 3.0699 | 2.5087 | 2.5596 | 3.1088 | 4.7643 | 4.4256 | 7.0934 | H13 | 2.1714 | 1.0991 | 2.1645 | 2.7773 | 4.2021 | 5.1781 | 6.4182 | 5.2170 | 2.5156 | 2.5245 | 3.0846 | 1.7684 | 2.5087 | 3.0699 | 3.1088 | 2.5596 | 4.4256 | 4.7643 | 7.0934 | H14 | 2.7750 | 2.1659 | 1.1003 | 2.1691 | 2.7797 | 4.1767 | 5.0536 | 4.7982 | 3.7823 | 2.5781 | 3.1291 | 3.0699 | 2.5087 | 1.7703 | 3.0776 | 2.5210 | 2.5912 | 3.1354 | 5.9353 | H15 | 2.7750 | 2.1659 | 1.1003 | 2.1691 | 2.7797 | 4.1767 | 5.0536 | 4.7983 | 3.7823 | 3.1291 | 2.5781 | 2.5087 | 3.0699 | 1.7703 | 2.5210 | 3.0776 | 3.1354 | 2.5912 | 5.9354 | H16 | 4.2207 | 2.7893 | 2.1713 | 1.0975 | 2.1553 | 2.7303 | 4.0058 | 2.7575 | 4.9027 | 4.7707 | 4.4308 | 2.5596 | 3.1088 | 3.0776 | 2.5210 | 1.7603 | 3.0791 | 2.5263 | 4.5928 | H17 | 4.2207 | 2.7893 | 2.1713 | 1.0975 | 2.1553 | 2.7303 | 4.0058 | 2.7573 | 4.9027 | 4.4308 | 4.7707 | 3.1088 | 2.5596 | 2.5210 | 3.0776 | 1.7603 | 2.5263 | 3.0791 | 4.5928 | H18 | 5.2550 | 4.2427 | 2.8095 | 2.1844 | 1.0985 | 2.1221 | 2.5949 | 3.1346 | 6.2360 | 5.1693 | 5.4634 | 4.7643 | 4.4256 | 2.5912 | 3.1354 | 3.0791 | 2.5263 | 1.7603 | 3.5070 | H19 | 5.2550 | 4.2427 | 2.8096 | 2.1844 | 1.0985 | 2.1221 | 2.5949 | 3.1347 | 6.2361 | 5.4635 | 5.1693 | 4.4256 | 4.7643 | 3.1354 | 2.5912 | 2.5263 | 3.0791 | 1.7603 | 3.5070 | H20 | 8.2943 | 6.9951 | 5.7527 | 4.4412 | 3.2354 | 1.9366 | 0.9952 | 2.3518 | 9.1679 | 8.4469 | 8.4469 | 7.0934 | 7.0934 | 5.9353 | 5.9354 | 4.5928 | 4.5928 | 3.5070 | 3.5070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.063 | C1 | C2 | H12 | 109.672 | |
C1 | C2 | H13 | 109.672 | C2 | C1 | H9 | 111.156 | |
C2 | C1 | H10 | 110.537 | C2 | C1 | H11 | 110.537 | |
C2 | C3 | C4 | 112.296 | C2 | C3 | H14 | 109.121 | |
C2 | C3 | H15 | 109.121 | C3 | C2 | H12 | 109.088 | |
C3 | C2 | H13 | 109.087 | C3 | C4 | C5 | 112.248 | |
C3 | C4 | H16 | 109.867 | C3 | C4 | H17 | 109.867 | |
C4 | C3 | H14 | 109.528 | C4 | C3 | H15 | 109.528 | |
C4 | C5 | C6 | 111.438 | C4 | C5 | H18 | 111.267 | |
C4 | C5 | H19 | 111.267 | C5 | C4 | H16 | 109.033 | |
C5 | C4 | H17 | 109.033 | C5 | C6 | O7 | 110.440 | |
C5 | C6 | O8 | 126.965 | C6 | C5 | H18 | 108.081 | |
C6 | C5 | H19 | 108.081 | C6 | O7 | H20 | 108.195 | |
O7 | C6 | O8 | 122.595 | H9 | C1 | H10 | 108.201 | |
H9 | C1 | H11 | 108.201 | H10 | C1 | H11 | 108.104 | |
H12 | C2 | H13 | 107.129 | H14 | C3 | H15 | 107.107 | |
H16 | C4 | H17 | 106.628 | H18 | C5 | H19 | 106.499 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.615 | |||
2 | C | -0.428 | |||
3 | C | -0.410 | |||
4 | C | -0.408 | |||
5 | C | -0.526 | |||
6 | C | 0.642 | |||
7 | O | -0.570 | |||
8 | O | -0.487 | |||
9 | H | 0.210 | |||
10 | H | 0.207 | |||
11 | H | 0.207 | |||
12 | H | 0.212 | |||
13 | H | 0.212 | |||
14 | H | 0.206 | |||
15 | H | 0.206 | |||
16 | H | 0.228 | |||
17 | H | 0.228 | |||
18 | H | 0.256 | |||
19 | H | 0.256 | |||
20 | H | 0.374 |
x | y | z | Total | |
---|---|---|---|---|
0.055 | -1.227 | 0.000 | 1.229 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.020 | 0.078 | 0.000 |
y | 0.078 | 9.184 | -0.000 |
z | 0.000 | -0.000 | 7.478 |
<r2> | 510.399 |
---|---|
(<r2>)1/2 | 22.592 |