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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -71.156325 |
Energy at 298.15K | -71.170190 |
HF Energy | -71.156325 |
Nuclear repulsion energy | 227.237969 |
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 | 3332 | 3041 | 25.39 | |||
2 | A | 3301 | 3012 | 36.38 | |||
3 | A | 3269 | 2983 | 64.74 | |||
4 | A | 3263 | 2978 | 24.94 | |||
5 | A | 3259 | 2974 | 22.62 | |||
6 | A | 3246 | 2962 | 91.18 | |||
7 | A | 3232 | 2949 | 23.55 | |||
8 | A | 3229 | 2946 | 17.27 | |||
9 | A | 3194 | 2914 | 45.66 | |||
10 | A | 3158 | 2882 | 36.15 | |||
11 | A | 3148 | 2873 | 15.68 | |||
12 | A | 3146 | 2871 | 54.33 | |||
13 | A | 1814 | 1655 | 275.48 | |||
14 | A | 1658 | 1513 | 27.86 | |||
15 | A | 1641 | 1497 | 10.97 | |||
16 | A | 1638 | 1495 | 9.28 | |||
17 | A | 1633 | 1490 | 7.02 | |||
18 | A | 1631 | 1488 | 0.08 | |||
19 | A | 1626 | 1483 | 0.09 | |||
20 | A | 1622 | 1481 | 8.80 | |||
21 | A | 1618 | 1476 | 0.02 | |||
22 | A | 1596 | 1456 | 6.88 | |||
23 | A | 1574 | 1436 | 9.08 | |||
24 | A | 1548 | 1412 | 5.65 | |||
25 | A | 1541 | 1406 | 8.15 | |||
26 | A | 1438 | 1313 | 108.61 | |||
27 | A | 1375 | 1255 | 8.50 | |||
28 | A | 1353 | 1235 | 1.71 | |||
29 | A | 1316 | 1201 | 203.68 | |||
30 | A | 1287 | 1175 | 234.33 | |||
31 | A | 1270 | 1159 | 3.36 | |||
32 | A | 1158 | 1056 | 13.84 | |||
33 | A | 1153 | 1052 | 0.28 | |||
34 | A | 1071 | 978 | 0.02 | |||
35 | A | 1064 | 971 | 22.04 | |||
36 | A | 1030 | 940 | 5.40 | |||
37 | A | 1026 | 936 | 2.33 | |||
38 | A | 921 | 840 | 8.68 | |||
39 | A | 828 | 756 | 4.17 | |||
40 | A | 823 | 751 | 13.57 | |||
41 | A | 618 | 564 | 8.42 | |||
42 | A | 523 | 478 | 4.67 | |||
43 | A | 403 | 368 | 2.10 | |||
44 | A | 377 | 344 | 11.04 | |||
45 | A | 359 | 327 | 0.18 | |||
46 | A | 331 | 302 | 12.44 | |||
47 | A | 300 | 274 | 5.96 | |||
48 | A | 274 | 250 | 0.02 | |||
49 | A | 264 | 241 | 3.37 | |||
50 | A | 214 | 195 | 0.70 | |||
51 | A | 201 | 184 | 4.17 | |||
52 | A | 148 | 135 | 1.50 | |||
53 | A | 122 | 112 | 3.77 | |||
54 | A | 47 | 43 | 1.36 |
A | B | C |
---|---|---|
0.10369 | 0.04889 | 0.04308 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.950 | 1.110 | -0.001 |
C2 | -0.987 | -0.098 | -0.000 |
C3 | 0.457 | 0.412 | -0.000 |
C4 | -1.208 | -0.963 | -1.269 |
C5 | -1.207 | -0.960 | 1.271 |
O6 | 1.376 | -0.593 | -0.000 |
O7 | 0.803 | 1.589 | -0.000 |
C8 | 2.792 | -0.262 | 0.000 |
H9 | -1.802 | 1.732 | -0.878 |
H10 | -1.802 | 1.734 | 0.873 |
H11 | -2.976 | 0.752 | -0.001 |
H12 | -0.545 | -1.820 | -1.279 |
H13 | -1.036 | -0.384 | -2.173 |
H14 | -2.234 | -1.317 | -1.290 |
H15 | -0.545 | -1.817 | 1.284 |
H16 | -1.035 | -0.378 | 2.174 |
H17 | -2.234 | -1.314 | 1.293 |
H18 | 3.303 | -1.212 | 0.003 |
H19 | 3.039 | 0.314 | 0.883 |
H20 | 3.041 | 0.309 | -0.885 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5443 | 2.5065 | 2.5404 | 2.5404 | 3.7370 | 2.7947 | 4.9368 | 1.0845 | 1.0845 | 1.0868 | 3.4915 | 2.7899 | 2.7621 | 3.4915 | 2.7898 | 2.7623 | 5.7433 | 5.1289 | 5.1312 | C2 | 1.5443 | 1.5314 | 1.5518 | 1.5518 | 2.4148 | 2.4594 | 3.7830 | 2.1864 | 2.1864 | 2.1633 | 2.1908 | 2.1925 | 2.1694 | 2.1908 | 2.1925 | 2.1695 | 4.4325 | 4.1421 | 4.1437 | C3 | 2.5065 | 1.5314 | 2.5041 | 2.5037 | 1.3617 | 1.2269 | 2.4302 | 2.7599 | 2.7597 | 3.4505 | 2.7608 | 2.7537 | 3.4489 | 2.7604 | 2.7531 | 3.4487 | 3.2763 | 2.7303 | 2.7326 | C4 | 2.5404 | 1.5518 | 2.5041 | 2.5405 | 2.9024 | 3.4877 | 4.2547 | 2.7868 | 3.4948 | 2.7710 | 1.0833 | 1.0872 | 1.0863 | 2.7724 | 3.4966 | 2.7824 | 4.6934 | 4.9288 | 4.4510 | C5 | 2.5404 | 1.5518 | 2.5037 | 2.5405 | 2.9030 | 3.4862 | 4.2545 | 3.4949 | 2.7868 | 2.7710 | 2.7724 | 3.4966 | 2.7824 | 1.0833 | 1.0872 | 1.0863 | 4.6922 | 4.4501 | 4.9299 | O6 | 3.7370 | 2.4148 | 1.3617 | 2.9024 | 2.9030 | 2.2558 | 1.4542 | 4.0345 | 4.0348 | 4.5560 | 2.6145 | 3.2532 | 3.9018 | 2.6152 | 3.2543 | 3.9023 | 2.0236 | 2.0895 | 2.0894 | O7 | 2.7947 | 2.4594 | 1.2269 | 3.4877 | 3.4862 | 2.2558 | 2.7167 | 2.7530 | 2.7517 | 3.8711 | 3.8828 | 3.4634 | 4.3969 | 3.8813 | 3.4607 | 4.3958 | 3.7538 | 2.7209 | 2.7253 | C8 | 4.9368 | 3.7830 | 2.4302 | 4.2547 | 4.2545 | 1.4542 | 2.7167 | 5.0847 | 5.0846 | 5.8572 | 3.8997 | 4.4037 | 5.2958 | 3.8994 | 4.4034 | 5.2956 | 1.0785 | 1.0819 | 1.0819 | H9 | 1.0845 | 2.1864 | 2.7599 | 2.7868 | 3.4949 | 4.0345 | 2.7530 | 5.0847 | 1.7507 | 1.7624 | 3.7889 | 2.5964 | 3.1065 | 4.3409 | 3.7883 | 3.7647 | 5.9585 | 5.3429 | 5.0476 | H10 | 1.0845 | 2.1864 | 2.7597 | 3.4948 | 2.7868 | 4.0348 | 2.7517 | 5.0846 | 1.7507 | 1.7625 | 4.3409 | 3.7884 | 3.7645 | 3.7888 | 2.5963 | 3.1066 | 5.9578 | 5.0451 | 5.3455 | H11 | 1.0868 | 2.1633 | 3.4505 | 2.7710 | 2.7710 | 4.5560 | 3.8711 | 5.8572 | 1.7624 | 1.7625 | 3.7632 | 3.1267 | 2.5482 | 3.7632 | 3.1266 | 2.5484 | 6.5795 | 6.0957 | 6.0978 | H12 | 3.4915 | 2.1908 | 2.7608 | 1.0833 | 2.7724 | 2.6145 | 3.8828 | 3.8997 | 3.7889 | 4.3409 | 3.7632 | 1.7611 | 1.7622 | 2.5634 | 3.7743 | 3.1186 | 4.1022 | 4.6985 | 4.1890 | H13 | 2.7899 | 2.1925 | 2.7537 | 1.0872 | 3.4966 | 3.2532 | 3.4634 | 4.4037 | 2.5964 | 3.7884 | 3.1267 | 1.7611 | 1.7573 | 3.7743 | 4.3471 | 3.7836 | 4.9242 | 5.1408 | 4.3307 | H14 | 2.7621 | 2.1694 | 3.4489 | 1.0863 | 2.7824 | 3.9018 | 4.3969 | 5.2958 | 3.1065 | 3.7645 | 2.5482 | 1.7622 | 1.7573 | 3.1188 | 3.7836 | 2.5828 | 5.6875 | 5.9318 | 5.5346 | H15 | 3.4915 | 2.1908 | 2.7604 | 2.7724 | 1.0833 | 2.6152 | 3.8813 | 3.8994 | 4.3409 | 3.7888 | 3.7632 | 2.5634 | 3.7743 | 3.1188 | 1.7612 | 1.7622 | 4.1007 | 4.1887 | 4.6989 | H16 | 2.7898 | 2.1925 | 2.7531 | 3.4966 | 1.0872 | 3.2543 | 3.4607 | 4.4034 | 3.7883 | 2.5963 | 3.1266 | 3.7743 | 4.3471 | 3.7836 | 1.7612 | 1.7573 | 4.9223 | 4.3297 | 5.1423 | H17 | 2.7623 | 2.1695 | 3.4487 | 2.7824 | 1.0863 | 3.9023 | 4.3958 | 5.2956 | 3.7647 | 3.1066 | 2.5484 | 3.1186 | 3.7836 | 2.5828 | 1.7622 | 1.7573 | 5.6864 | 5.5337 | 5.9329 | H18 | 5.7433 | 4.4325 | 3.2763 | 4.6934 | 4.6922 | 2.0236 | 3.7538 | 1.0785 | 5.9585 | 5.9578 | 6.5795 | 4.1022 | 4.9242 | 5.6875 | 4.1007 | 4.9223 | 5.6864 | 1.7802 | 1.7802 | H19 | 5.1289 | 4.1421 | 2.7303 | 4.9288 | 4.4501 | 2.0895 | 2.7209 | 1.0819 | 5.3429 | 5.0451 | 6.0957 | 4.6985 | 5.1408 | 5.9318 | 4.1887 | 4.3297 | 5.5337 | 1.7802 | 1.7678 | H20 | 5.1312 | 4.1437 | 2.7326 | 4.4510 | 4.9299 | 2.0894 | 2.7253 | 1.0819 | 5.0476 | 5.3455 | 6.0978 | 4.1890 | 4.3307 | 5.5346 | 4.6989 | 5.1423 | 5.9329 | 1.7802 | 1.7678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.163 | C1 | C2 | C4 | 110.272 | |
C1 | C2 | C5 | 110.270 | C2 | C1 | H9 | 111.344 | |
C2 | C1 | H10 | 111.346 | C2 | C1 | H11 | 109.378 | |
C2 | C3 | O6 | 113.037 | C2 | C3 | O7 | 125.799 | |
C2 | C4 | H12 | 111.239 | C2 | C4 | H13 | 111.144 | |
C2 | C4 | H14 | 109.372 | C2 | C5 | H15 | 111.235 | |
C2 | C5 | H16 | 111.142 | C2 | C5 | H17 | 109.374 | |
C3 | C2 | C4 | 108.618 | C3 | C2 | C5 | 108.590 | |
C3 | O6 | C8 | 119.282 | C4 | C2 | C5 | 109.885 | |
O6 | C3 | O7 | 121.164 | O6 | C8 | H18 | 105.099 | |
O6 | C8 | H19 | 110.083 | O6 | C8 | H20 | 110.074 | |
H9 | C1 | H10 | 107.632 | H9 | C1 | H11 | 108.524 | |
H10 | C1 | H11 | 108.527 | H12 | C4 | H13 | 108.464 | |
H12 | C4 | H14 | 108.631 | H13 | C4 | H14 | 107.898 | |
H15 | C5 | H16 | 108.468 | H15 | C5 | H17 | 108.629 | |
H16 | C5 | H17 | 107.899 | H18 | C8 | H19 | 110.978 | |
H18 | C8 | H20 | 110.972 | H19 | C8 | H20 | 109.562 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.486 | |||
2 | C | 0.162 | |||
3 | C | 0.307 | |||
4 | C | -0.526 | |||
5 | C | -0.526 | |||
6 | O | -0.414 | |||
7 | O | -0.307 | |||
8 | C | -0.197 | |||
9 | H | 0.164 | |||
10 | H | 0.164 | |||
11 | H | 0.150 | |||
12 | H | 0.183 | |||
13 | H | 0.157 | |||
14 | H | 0.158 | |||
15 | H | 0.183 | |||
16 | H | 0.157 | |||
17 | H | 0.158 | |||
18 | H | 0.172 | |||
19 | H | 0.170 | |||
20 | H | 0.170 |
x | y | z | Total | |
---|---|---|---|---|
0.061 | -2.193 | 0.002 | 2.194 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.881 | -0.073 | -0.000 |
y | -0.073 | 10.246 | -0.000 |
z | -0.000 | -0.000 | 9.077 |
<r2> | 247.905 |
---|---|
(<r2>)1/2 | 15.745 |