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 | -44.517687 |
Energy at 298.15K | -44.528634 |
Nuclear repulsion energy | 112.403100 |
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 | 3145 | 3045 | 62.05 | |||
2 | A | 3133 | 3034 | 67.81 | |||
3 | A | 3126 | 3028 | 33.50 | |||
4 | A | 3122 | 3024 | 154.27 | |||
5 | A | 3110 | 3012 | 2.01 | |||
6 | A | 3078 | 2981 | 5.08 | |||
7 | A | 3078 | 2980 | 106.58 | |||
8 | A | 3037 | 2941 | 28.28 | |||
9 | A | 3032 | 2936 | 21.30 | |||
10 | A | 3003 | 2908 | 67.12 | |||
11 | A | 1519 | 1471 | 13.33 | |||
12 | A | 1511 | 1464 | 13.45 | |||
13 | A | 1508 | 1460 | 1.60 | |||
14 | A | 1503 | 1455 | 7.54 | |||
15 | A | 1496 | 1449 | 0.04 | |||
16 | A | 1491 | 1444 | 4.48 | |||
17 | A | 1470 | 1423 | 0.07 | |||
18 | A | 1424 | 1379 | 16.27 | |||
19 | A | 1410 | 1365 | 21.55 | |||
20 | A | 1370 | 1327 | 4.73 | |||
21 | A | 1358 | 1315 | 8.45 | |||
22 | A | 1207 | 1169 | 6.75 | |||
23 | A | 1178 | 1140 | 91.87 | |||
24 | A | 1170 | 1133 | 30.46 | |||
25 | A | 1148 | 1112 | 19.73 | |||
26 | A | 1137 | 1101 | 4.53 | |||
27 | A | 1021 | 988 | 40.52 | |||
28 | A | 946 | 916 | 0.40 | |||
29 | A | 923 | 894 | 0.88 | |||
30 | A | 888 | 860 | 6.73 | |||
31 | A | 745 | 722 | 11.60 | |||
32 | A | 535 | 518 | 2.31 | |||
33 | A | 395 | 382 | 12.40 | |||
34 | A | 355 | 344 | 2.35 | |||
35 | A | 287 | 278 | 1.29 | |||
36 | A | 235 | 228 | 2.27 | |||
37 | A | 233 | 225 | 0.00 | |||
38 | A | 175 | 169 | 1.93 | |||
39 | A | 64 | 62 | 6.31 |
A | B | C |
---|---|---|
0.20638 | 0.13154 | 0.10319 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.775 | -0.000 | 0.386 |
H2 | 1.643 | -0.902 | 1.015 |
H3 | 2.793 | -0.001 | -0.030 |
H4 | 1.644 | 0.903 | 1.013 |
O5 | 0.880 | -0.001 | -0.770 |
C6 | -1.030 | -1.291 | 0.247 |
H7 | -2.134 | -1.349 | 0.260 |
H8 | -0.642 | -2.184 | -0.273 |
H9 | -0.683 | -1.313 | 1.295 |
C10 | -1.029 | 1.292 | 0.246 |
H11 | -2.133 | 1.351 | 0.259 |
H12 | -0.683 | 1.313 | 1.295 |
H13 | -0.640 | 2.184 | -0.273 |
C14 | -0.577 | 0.000 | -0.488 |
H15 | -1.001 | 0.000 | -1.505 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1071 | 1.0999 | 1.1071 | 1.4624 | 3.0908 | 4.1366 | 3.3229 | 2.9310 | 3.0904 | 4.1363 | 2.9310 | 3.3217 | 2.5086 | 3.3591 | H2 | 1.1071 | 1.7959 | 1.8045 | 2.1405 | 2.8083 | 3.8773 | 2.9192 | 2.3788 | 3.5417 | 4.4611 | 3.2241 | 4.0486 | 2.8282 | 3.7626 | H3 | 1.0999 | 1.7959 | 1.7959 | 2.0513 | 4.0442 | 5.1158 | 4.0767 | 3.9446 | 4.0442 | 5.1158 | 3.9451 | 4.0761 | 3.4005 | 4.0708 | H4 | 1.1071 | 1.8045 | 1.7959 | 2.1404 | 3.5429 | 4.4619 | 4.0503 | 3.2255 | 2.8080 | 3.8773 | 2.3795 | 2.9173 | 2.8284 | 3.7624 | O5 | 1.4624 | 2.1405 | 2.0513 | 2.1404 | 2.5194 | 3.4583 | 2.7071 | 2.9036 | 2.5195 | 3.4583 | 2.9041 | 2.7069 | 1.4835 | 2.0194 | C6 | 3.0908 | 2.8083 | 4.0442 | 3.5429 | 2.5194 | 1.1053 | 1.1032 | 1.1046 | 2.5835 | 2.8630 | 2.8291 | 3.5356 | 1.5534 | 2.1770 | H7 | 4.1366 | 3.8773 | 5.1158 | 4.4619 | 3.4583 | 1.1053 | 1.7907 | 1.7826 | 2.8627 | 2.6996 | 3.2038 | 3.8726 | 2.1916 | 2.4937 | H8 | 3.3229 | 2.9192 | 4.0767 | 4.0503 | 2.7071 | 1.1032 | 1.7907 | 1.7942 | 3.5356 | 3.8727 | 3.8327 | 4.3677 | 2.1953 | 2.5333 | H9 | 2.9310 | 2.3788 | 3.9446 | 3.2255 | 2.9036 | 1.1046 | 1.7826 | 1.7942 | 2.8294 | 3.2048 | 2.6262 | 3.8327 | 2.2169 | 3.1095 | C10 | 3.0904 | 3.5417 | 4.0442 | 2.8080 | 2.5195 | 2.5835 | 2.8627 | 3.5356 | 2.8294 | 1.1053 | 1.1046 | 1.1032 | 1.5534 | 2.1769 | H11 | 4.1363 | 4.4611 | 5.1158 | 3.8773 | 3.4583 | 2.8630 | 2.6996 | 3.8727 | 3.2048 | 1.1053 | 1.7826 | 1.7907 | 2.1915 | 2.4934 | H12 | 2.9310 | 3.2241 | 3.9451 | 2.3795 | 2.9041 | 2.8291 | 3.2038 | 3.8327 | 2.6262 | 1.1046 | 1.7826 | 1.7942 | 2.2169 | 3.1095 | H13 | 3.3217 | 4.0486 | 4.0761 | 2.9173 | 2.7069 | 3.5356 | 3.8726 | 4.3677 | 3.8327 | 1.1032 | 1.7907 | 1.7942 | 2.1953 | 2.5335 | C14 | 2.5086 | 2.8282 | 3.4005 | 2.8284 | 1.4835 | 1.5534 | 2.1916 | 2.1953 | 2.2169 | 1.5534 | 2.1915 | 2.2169 | 2.1953 | 1.1026 | H15 | 3.3591 | 3.7626 | 4.0708 | 3.7624 | 2.0194 | 2.1770 | 2.4937 | 2.5333 | 3.1095 | 2.1769 | 2.4934 | 3.1095 | 2.5335 | 1.1026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 116.763 | H2 | C1 | H3 | 108.927 | |
H2 | C1 | H4 | 109.177 | H2 | C1 | O5 | 112.086 | |
H3 | C1 | H4 | 108.927 | H3 | C1 | O5 | 105.502 | |
H4 | C1 | O5 | 112.085 | O5 | C14 | C6 | 112.095 | |
O5 | C14 | C10 | 112.101 | O5 | C14 | H15 | 101.666 | |
C6 | C14 | C10 | 112.518 | C6 | C14 | H15 | 108.914 | |
H7 | C6 | H8 | 108.358 | H7 | C6 | H9 | 107.540 | |
H7 | C6 | C14 | 109.889 | H8 | C6 | H9 | 108.714 | |
H8 | C6 | C14 | 110.304 | H9 | C6 | C14 | 111.929 | |
C10 | C14 | H15 | 108.913 | H11 | C10 | H12 | 107.540 | |
H11 | C10 | H13 | 108.356 | H11 | C10 | C14 | 109.887 | |
H12 | C10 | H13 | 108.715 | H12 | C10 | C14 | 111.930 | |
H13 | C10 | C14 | 110.305 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.417 | |||
2 | H | 0.157 | |||
3 | H | 0.208 | |||
4 | H | 0.157 | |||
5 | O | -0.274 | |||
6 | C | -0.463 | |||
7 | H | 0.141 | |||
8 | H | 0.177 | |||
9 | H | 0.135 | |||
10 | C | -0.463 | |||
11 | H | 0.141 | |||
12 | H | 0.135 | |||
13 | H | 0.177 | |||
14 | C | 0.007 | |||
15 | H | 0.181 |
x | y | z | Total | |
---|---|---|---|---|
-0.829 | 0.002 | 1.761 | 1.946 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.631 | -0.002 | 0.173 |
y | -0.002 | 6.748 | 0.002 |
z | 0.173 | 0.002 | 6.116 |
<r2> | 117.629 |
---|---|
(<r2>)1/2 | 10.846 |