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 | -383.776621 |
Energy at 298.15K | -383.790844 |
HF Energy | -383.776621 |
Nuclear repulsion energy | 370.050086 |
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 | 3993 | 3605 | 98.17 | |||
2 | A | 3260 | 2943 | 93.05 | |||
3 | A | 3254 | 2938 | 55.64 | |||
4 | A | 3250 | 2935 | 46.51 | |||
5 | A | 3234 | 2920 | 1.85 | |||
6 | A | 3211 | 2899 | 18.36 | |||
7 | A | 3208 | 2897 | 37.25 | |||
8 | A | 3203 | 2892 | 4.30 | |||
9 | A | 3185 | 2876 | 4.50 | |||
10 | A | 3183 | 2874 | 28.43 | |||
11 | A | 3176 | 2867 | 53.91 | |||
12 | A | 3161 | 2854 | 17.73 | |||
13 | A | 1916 | 1730 | 312.49 | |||
14 | A | 1670 | 1508 | 10.31 | |||
15 | A | 1659 | 1498 | 2.52 | |||
16 | A | 1657 | 1496 | 7.98 | |||
17 | A | 1652 | 1492 | 1.12 | |||
18 | A | 1650 | 1490 | 0.52 | |||
19 | A | 1624 | 1466 | 21.71 | |||
20 | A | 1580 | 1427 | 3.29 | |||
21 | A | 1566 | 1414 | 54.09 | |||
22 | A | 1544 | 1394 | 3.29 | |||
23 | A | 1510 | 1364 | 42.64 | |||
24 | A | 1467 | 1324 | 1.10 | |||
25 | A | 1462 | 1320 | 0.00 | |||
26 | A | 1450 | 1309 | 28.74 | |||
27 | A | 1426 | 1287 | 0.13 | |||
28 | A | 1408 | 1271 | 0.10 | |||
29 | A | 1363 | 1230 | 0.13 | |||
30 | A | 1274 | 1150 | 3.03 | |||
31 | A | 1260 | 1138 | 210.09 | |||
32 | A | 1232 | 1112 | 117.09 | |||
33 | A | 1151 | 1039 | 0.22 | |||
34 | A | 1140 | 1030 | 22.45 | |||
35 | A | 1092 | 986 | 11.74 | |||
36 | A | 1086 | 981 | 1.02 | |||
37 | A | 1000 | 903 | 0.83 | |||
38 | A | 953 | 860 | 8.74 | |||
39 | A | 937 | 846 | 0.09 | |||
40 | A | 848 | 765 | 4.03 | |||
41 | A | 803 | 725 | 10.47 | |||
42 | A | 692 | 625 | 188.38 | |||
43 | A | 683 | 616 | 40.95 | |||
44 | A | 569 | 514 | 43.51 | |||
45 | A | 549 | 496 | 31.82 | |||
46 | A | 442 | 399 | 1.89 | |||
47 | A | 327 | 295 | 2.67 | |||
48 | A | 254 | 230 | 0.00 | |||
49 | A | 246 | 222 | 2.74 | |||
50 | A | 143 | 129 | 0.05 | |||
51 | A | 119 | 108 | 0.18 | |||
52 | A | 107 | 96 | 1.10 | |||
53 | A | 62 | 56 | 0.15 | |||
54 | A | 44 | 39 | 0.41 |
A | B | C |
---|---|---|
0.24817 | 0.02162 | 0.02025 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.070 | -0.228 | 0.000 |
C2 | 2.736 | 0.522 | -0.000 |
C3 | 1.525 | -0.417 | 0.000 |
C4 | 0.189 | 0.334 | -0.000 |
C5 | -1.005 | -0.618 | 0.000 |
C6 | -2.326 | 0.084 | -0.000 |
O7 | -3.362 | -0.790 | 0.000 |
O8 | -2.510 | 1.281 | -0.000 |
H9 | 4.908 | 0.461 | -0.000 |
H10 | 4.163 | -0.861 | 0.877 |
H11 | 4.163 | -0.861 | -0.876 |
H12 | 2.685 | 1.172 | -0.870 |
H13 | 2.685 | 1.172 | 0.870 |
H14 | 1.577 | -1.067 | 0.871 |
H15 | 1.577 | -1.067 | -0.871 |
H16 | 0.133 | 0.983 | -0.867 |
H17 | 0.133 | 0.984 | 0.867 |
H18 | -0.984 | -1.272 | 0.866 |
H19 | -0.984 | -1.272 | -0.866 |
H20 | -4.218 | -0.369 | -0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5309 | 2.5528 | 3.9215 | 5.0902 | 6.4039 | 7.4535 | 6.7513 | 1.0843 | 1.0852 | 1.0852 | 2.1527 | 2.1527 | 2.7716 | 2.7716 | 4.2102 | 4.2102 | 5.2330 | 5.2330 | 8.2900 | C2 | 1.5309 | 1.5329 | 2.5535 | 3.9107 | 5.0808 | 6.2374 | 5.3006 | 2.1727 | 2.1720 | 2.1720 | 1.0869 | 1.0869 | 2.1515 | 2.1515 | 2.7824 | 2.7824 | 4.2197 | 4.2197 | 7.0111 | C3 | 2.5528 | 1.5329 | 1.5320 | 2.5374 | 3.8828 | 4.9007 | 4.3775 | 3.4952 | 2.8151 | 2.8151 | 2.1514 | 2.1514 | 1.0882 | 1.0882 | 2.1566 | 2.1566 | 2.7880 | 2.7880 | 5.7432 | C4 | 3.9215 | 2.5535 | 1.5320 | 1.5272 | 2.5277 | 3.7249 | 2.8607 | 4.7201 | 4.2407 | 4.2407 | 2.7729 | 2.7729 | 2.1557 | 2.1557 | 1.0848 | 1.0848 | 2.1694 | 2.1694 | 4.4634 | C5 | 5.0902 | 3.9107 | 2.5374 | 1.5272 | 1.4957 | 2.3633 | 2.4232 | 6.0102 | 5.2469 | 5.2469 | 4.1926 | 4.1926 | 2.7614 | 2.7614 | 2.1471 | 2.1471 | 1.0856 | 1.0856 | 3.2232 | C6 | 6.4039 | 5.0808 | 3.8828 | 2.5277 | 1.4957 | 1.3550 | 1.2117 | 7.2434 | 6.6152 | 6.6152 | 5.2014 | 5.2014 | 4.1609 | 4.1609 | 2.7578 | 2.7578 | 2.0950 | 2.0950 | 1.9457 | O7 | 7.4535 | 6.2374 | 4.9007 | 3.7249 | 2.3633 | 1.3550 | 2.2392 | 8.3637 | 7.5758 | 7.5758 | 6.4167 | 6.4168 | 5.0226 | 5.0226 | 4.0134 | 4.0135 | 2.5766 | 2.5765 | 0.9545 | O8 | 6.7513 | 5.3006 | 4.3775 | 2.8607 | 2.4232 | 1.2117 | 2.2392 | 7.4630 | 7.0627 | 7.0628 | 5.2690 | 5.2690 | 4.7933 | 4.7933 | 2.7972 | 2.7971 | 3.0982 | 3.0982 | 2.3747 | H9 | 1.0843 | 2.1727 | 3.4952 | 4.7201 | 6.0102 | 7.2434 | 8.3637 | 7.4630 | 1.7525 | 1.7525 | 2.4902 | 2.4902 | 3.7669 | 3.7669 | 4.8813 | 4.8813 | 6.2018 | 6.2018 | 9.1637 | H10 | 1.0852 | 2.1720 | 2.8151 | 4.2407 | 5.2469 | 6.6152 | 7.5758 | 7.0627 | 1.7525 | 1.7533 | 3.0602 | 2.5128 | 2.5941 | 3.1279 | 4.7628 | 4.4321 | 5.1628 | 5.4489 | 8.4411 | H11 | 1.0852 | 2.1720 | 2.8151 | 4.2407 | 5.2469 | 6.6152 | 7.5758 | 7.0628 | 1.7525 | 1.7533 | 2.5128 | 3.0602 | 3.1279 | 2.5941 | 4.4321 | 4.7628 | 5.4489 | 5.1628 | 8.4411 | H12 | 2.1527 | 1.0869 | 2.1514 | 2.7729 | 4.1926 | 5.2014 | 6.4167 | 5.2690 | 2.4902 | 3.0602 | 2.5128 | 1.7402 | 3.0452 | 2.4983 | 2.5598 | 3.0936 | 4.7380 | 4.4085 | 7.1268 | H13 | 2.1527 | 1.0869 | 2.1514 | 2.7729 | 4.1926 | 5.2014 | 6.4168 | 5.2690 | 2.4902 | 2.5128 | 3.0602 | 1.7402 | 2.4983 | 3.0452 | 3.0936 | 2.5598 | 4.4085 | 4.7380 | 7.1268 | H14 | 2.7716 | 2.1515 | 1.0882 | 2.1557 | 2.7614 | 4.1609 | 5.0226 | 4.7933 | 3.7669 | 2.5941 | 3.1279 | 3.0452 | 2.4983 | 1.7422 | 3.0516 | 2.5081 | 2.5687 | 3.1009 | 5.9018 | H15 | 2.7716 | 2.1515 | 1.0882 | 2.1557 | 2.7614 | 4.1609 | 5.0226 | 4.7933 | 3.7669 | 3.1279 | 2.5941 | 2.4983 | 3.0452 | 1.7422 | 2.5081 | 3.0516 | 3.1009 | 2.5687 | 5.9017 | H16 | 4.2102 | 2.7824 | 2.1566 | 1.0848 | 2.1471 | 2.7578 | 4.0134 | 2.7972 | 4.8813 | 4.7628 | 4.4321 | 2.5598 | 3.0936 | 3.0516 | 2.5081 | 1.7342 | 3.0557 | 2.5167 | 4.6379 | H17 | 4.2102 | 2.7824 | 2.1566 | 1.0848 | 2.1471 | 2.7578 | 4.0135 | 2.7971 | 4.8813 | 4.4321 | 4.7628 | 3.0936 | 2.5598 | 2.5081 | 3.0516 | 1.7342 | 2.5167 | 3.0557 | 4.6379 | H18 | 5.2330 | 4.2197 | 2.7880 | 2.1694 | 1.0856 | 2.0950 | 2.5766 | 3.0982 | 6.2018 | 5.1628 | 5.4489 | 4.7380 | 4.4085 | 2.5687 | 3.1009 | 3.0557 | 2.5167 | 1.7321 | 3.4684 | H19 | 5.2330 | 4.2197 | 2.7880 | 2.1694 | 1.0856 | 2.0950 | 2.5765 | 3.0982 | 6.2018 | 5.4489 | 5.1628 | 4.4085 | 4.7380 | 3.1009 | 2.5687 | 2.5167 | 3.0557 | 1.7321 | 3.4684 | H20 | 8.2900 | 7.0111 | 5.7432 | 4.4634 | 3.2232 | 1.9457 | 0.9545 | 2.3747 | 9.1637 | 8.4411 | 8.4411 | 7.1268 | 7.1268 | 5.9018 | 5.9017 | 4.6379 | 4.6379 | 3.4684 | 3.4684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.865 | C1 | C2 | H12 | 109.470 | |
C1 | C2 | H13 | 109.470 | C2 | C1 | H9 | 111.212 | |
C2 | C1 | H10 | 111.096 | C2 | C1 | H11 | 111.096 | |
C2 | C3 | C4 | 112.848 | C2 | C3 | H14 | 109.160 | |
C2 | C3 | H15 | 109.160 | C3 | C2 | H12 | 109.233 | |
C3 | C2 | H13 | 109.233 | C3 | C4 | C5 | 112.078 | |
C3 | C4 | H16 | 109.824 | C3 | C4 | H17 | 109.824 | |
C4 | C3 | H14 | 109.554 | C4 | C3 | H15 | 109.554 | |
C4 | C5 | C6 | 113.473 | C4 | C5 | H18 | 111.129 | |
C4 | C5 | H19 | 111.129 | C5 | C4 | H16 | 109.403 | |
C5 | C4 | H17 | 109.403 | C5 | C6 | O7 | 111.908 | |
C5 | C6 | O8 | 126.712 | C6 | C5 | H18 | 107.446 | |
C6 | C5 | H19 | 107.446 | C6 | O7 | H20 | 113.681 | |
O7 | C6 | O8 | 121.381 | H9 | C1 | H10 | 107.758 | |
H9 | C1 | H11 | 107.758 | H10 | C1 | H11 | 107.756 | |
H12 | C2 | H13 | 106.360 | H14 | C3 | H15 | 106.356 | |
H16 | C4 | H17 | 106.134 | H18 | C5 | H19 | 105.831 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.452 | |||
2 | C | -0.300 | |||
3 | C | -0.296 | |||
4 | C | -0.289 | |||
5 | C | -0.392 | |||
6 | C | 0.750 | |||
7 | O | -0.735 | |||
8 | O | -0.557 | |||
9 | H | 0.155 | |||
10 | H | 0.150 | |||
11 | H | 0.150 | |||
12 | H | 0.154 | |||
13 | H | 0.154 | |||
14 | H | 0.149 | |||
15 | H | 0.149 | |||
16 | H | 0.177 | |||
17 | H | 0.177 | |||
18 | H | 0.210 | |||
19 | H | 0.210 | |||
20 | H | 0.437 |
x | y | z | Total | |
---|---|---|---|---|
0.548 | -1.671 | 0.000 | 1.758 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.197 | 0.029 | 0.000 |
y | 0.029 | 9.420 | -0.000 |
z | 0.000 | -0.000 | 7.708 |
<r2> | 511.443 |
---|---|
(<r2>)1/2 | 22.615 |