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 | -233.392449 |
Energy at 298.15K | -233.403386 |
Nuclear repulsion energy | 196.645484 |
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 | 3052 | 3020 | 60.78 | |||
2 | A | 3050 | 3019 | 1.50 | |||
3 | A | 3050 | 3018 | 18.75 | |||
4 | A | 3043 | 3011 | 87.75 | |||
5 | A | 3034 | 3003 | 0.22 | |||
6 | A | 2978 | 2947 | 19.70 | |||
7 | A | 2973 | 2942 | 9.44 | |||
8 | A | 2970 | 2939 | 63.60 | |||
9 | A | 2958 | 2927 | 32.86 | |||
10 | A | 2913 | 2883 | 59.46 | |||
11 | A | 1482 | 1467 | 16.92 | |||
12 | A | 1477 | 1462 | 3.13 | |||
13 | A | 1466 | 1451 | 1.76 | |||
14 | A | 1465 | 1450 | 9.49 | |||
15 | A | 1450 | 1435 | 0.01 | |||
16 | A | 1447 | 1432 | 4.08 | |||
17 | A | 1431 | 1416 | 0.25 | |||
18 | A | 1373 | 1359 | 21.60 | |||
19 | A | 1360 | 1346 | 0.05 | |||
20 | A | 1353 | 1339 | 25.40 | |||
21 | A | 1319 | 1305 | 4.40 | |||
22 | A | 1193 | 1181 | 4.08 | |||
23 | A | 1149 | 1137 | 104.43 | |||
24 | A | 1145 | 1133 | 30.02 | |||
25 | A | 1141 | 1129 | 0.99 | |||
26 | A | 1111 | 1099 | 17.45 | |||
27 | A | 1032 | 1021 | 42.70 | |||
28 | A | 907 | 897 | 0.18 | |||
29 | A | 890 | 881 | 0.20 | |||
30 | A | 886 | 877 | 15.46 | |||
31 | A | 764 | 756 | 9.63 | |||
32 | A | 534 | 528 | 1.96 | |||
33 | A | 404 | 400 | 8.99 | |||
34 | A | 355 | 351 | 0.95 | |||
35 | A | 299 | 296 | 0.66 | |||
36 | A | 247 | 244 | 1.66 | |||
37 | A | 236 | 234 | 0.06 | |||
38 | A | 175 | 173 | 1.44 | |||
39 | A | 47 | 47 | 3.11 |
A | B | C |
---|---|---|
0.21196 | 0.13783 | 0.10745 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.715 | -0.000 | 0.412 |
H2 | 1.580 | -0.898 | 1.045 |
H3 | 2.745 | -0.001 | 0.028 |
H4 | 1.582 | 0.899 | 1.043 |
O5 | 0.873 | -0.001 | -0.729 |
C6 | -1.011 | -1.273 | 0.247 |
H7 | -2.111 | -1.337 | 0.235 |
H8 | -0.612 | -2.165 | -0.259 |
H9 | -0.695 | -1.303 | 1.302 |
C10 | -1.010 | 1.274 | 0.247 |
H11 | -2.109 | 1.339 | 0.234 |
H12 | -0.694 | 1.303 | 1.302 |
H13 | -0.609 | 2.165 | -0.260 |
C14 | -0.543 | 0.000 | -0.465 |
H15 | -0.968 | 0.000 | -1.483 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1067 | 1.0987 | 1.1067 | 1.4188 | 3.0138 | 4.0568 | 3.2486 | 2.8805 | 3.0132 | 4.0564 | 2.8801 | 3.2474 | 2.4224 | 3.2849 | H2 | 1.1067 | 1.7871 | 1.7968 | 2.1105 | 2.7374 | 3.8042 | 2.8483 | 2.3250 | 3.4734 | 4.3904 | 3.1753 | 3.9850 | 2.7554 | 3.7000 | H3 | 1.0987 | 1.7871 | 1.7871 | 2.0198 | 3.9717 | 5.0402 | 4.0040 | 3.8919 | 3.9717 | 5.0402 | 3.8921 | 4.0037 | 3.3244 | 4.0085 | H4 | 1.1067 | 1.7968 | 1.7871 | 2.1105 | 3.4751 | 4.3917 | 3.9870 | 3.1775 | 2.7371 | 3.8042 | 2.3256 | 2.8464 | 2.7558 | 3.6998 | O5 | 1.4188 | 2.1105 | 2.0198 | 2.1105 | 2.4744 | 3.4084 | 2.6663 | 2.8773 | 2.4745 | 3.4084 | 2.8776 | 2.6663 | 1.4401 | 1.9887 | C6 | 3.0138 | 2.7374 | 3.9717 | 3.4751 | 2.4744 | 1.1014 | 1.1005 | 1.1017 | 2.5477 | 2.8342 | 2.8023 | 3.4991 | 1.5322 | 2.1488 | H7 | 4.0568 | 3.8042 | 5.0402 | 4.3917 | 3.4084 | 1.1014 | 1.7822 | 1.7733 | 2.8340 | 2.6766 | 3.1809 | 3.8428 | 2.1763 | 2.4591 | H8 | 3.2486 | 2.8483 | 4.0040 | 3.9870 | 2.6663 | 1.1005 | 1.7822 | 1.7857 | 3.4991 | 3.8428 | 3.8045 | 4.3304 | 2.1759 | 2.5124 | H9 | 2.8805 | 2.3250 | 3.8919 | 3.1775 | 2.8773 | 1.1017 | 1.7733 | 1.7857 | 2.8025 | 3.1815 | 2.6061 | 3.8045 | 2.2002 | 3.0868 | C10 | 3.0132 | 3.4734 | 3.9717 | 2.7371 | 2.4745 | 2.5477 | 2.8340 | 3.4991 | 2.8025 | 1.1014 | 1.1017 | 1.1005 | 1.5322 | 2.1488 | H11 | 4.0564 | 4.3904 | 5.0402 | 3.8042 | 3.4084 | 2.8342 | 2.6766 | 3.8428 | 3.1815 | 1.1014 | 1.7733 | 1.7822 | 2.1762 | 2.4589 | H12 | 2.8801 | 3.1753 | 3.8921 | 2.3256 | 2.8776 | 2.8023 | 3.1809 | 3.8045 | 2.6061 | 1.1017 | 1.7733 | 1.7857 | 2.2002 | 3.0868 | H13 | 3.2474 | 3.9850 | 4.0037 | 2.8464 | 2.6663 | 3.4991 | 3.8428 | 4.3304 | 3.8045 | 1.1005 | 1.7822 | 1.7857 | 2.1760 | 2.5125 | C14 | 2.4224 | 2.7554 | 3.3244 | 2.7558 | 1.4401 | 1.5322 | 2.1763 | 2.1759 | 2.2002 | 1.5322 | 2.1762 | 2.2002 | 2.1760 | 1.1036 | H15 | 3.2849 | 3.7000 | 4.0085 | 3.6998 | 1.9887 | 2.1488 | 2.4591 | 2.5124 | 3.0868 | 2.1488 | 2.4589 | 3.0868 | 2.5125 | 1.1036 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 115.837 | H2 | C1 | H3 | 108.257 | |
H2 | C1 | H4 | 108.545 | H2 | C1 | O5 | 112.790 | |
H3 | C1 | H4 | 108.258 | H3 | C1 | O5 | 106.000 | |
H4 | C1 | O5 | 112.788 | O5 | C14 | C6 | 112.674 | |
O5 | C14 | C10 | 112.680 | O5 | C14 | H15 | 102.044 | |
C6 | C14 | C10 | 112.480 | C6 | C14 | H15 | 108.118 | |
H7 | C6 | H8 | 108.078 | H7 | C6 | H9 | 107.200 | |
H7 | C6 | C14 | 110.382 | H8 | C6 | H9 | 108.355 | |
H8 | C6 | C14 | 110.406 | H9 | C6 | C14 | 112.270 | |
C10 | C14 | H15 | 108.118 | H11 | C10 | H12 | 107.200 | |
H11 | C10 | H13 | 108.077 | H11 | C10 | C14 | 110.380 | |
H12 | C10 | H13 | 108.356 | H12 | C10 | C14 | 112.271 | |
H13 | C10 | C14 | 110.407 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.467 | |||
2 | H | 0.196 | |||
3 | H | 0.218 | |||
4 | H | 0.196 | |||
5 | O | -0.295 | |||
6 | C | -0.651 | |||
7 | H | 0.216 | |||
8 | H | 0.227 | |||
9 | H | 0.211 | |||
10 | C | -0.651 | |||
11 | H | 0.216 | |||
12 | H | 0.211 | |||
13 | H | 0.227 | |||
14 | C | -0.057 | |||
15 | H | 0.204 |
x | y | z | Total | |
---|---|---|---|---|
-0.577 | 0.001 | 1.072 | 1.218 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.563 | 0.000 | 0.262 |
y | 0.000 | 7.803 | -0.000 |
z | 0.262 | -0.000 | 6.993 |
<r2> | 135.495 |
---|---|
(<r2>)1/2 | 11.640 |