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 | -231.706972 |
Energy at 298.15K | -231.715546 |
HF Energy | -230.962680 |
Nuclear repulsion energy | 179.967112 |
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 | 3374 | 3160 | 5.89 | |||
2 | A | 3265 | 3058 | 0.61 | |||
3 | A | 3249 | 3042 | 19.75 | |||
4 | A | 3242 | 3036 | 17.06 | |||
5 | A | 3210 | 3006 | 12.82 | |||
6 | A | 3190 | 2988 | 44.87 | |||
7 | A | 3128 | 2929 | 15.76 | |||
8 | A | 3104 | 2907 | 47.35 | |||
9 | A | 1756 | 1644 | 66.68 | |||
10 | A | 1571 | 1471 | 6.83 | |||
11 | A | 1562 | 1462 | 7.50 | |||
12 | A | 1550 | 1451 | 7.77 | |||
13 | A | 1536 | 1439 | 5.81 | |||
14 | A | 1525 | 1428 | 1.55 | |||
15 | A | 1474 | 1381 | 7.13 | |||
16 | A | 1448 | 1356 | 24.36 | |||
17 | A | 1335 | 1250 | 155.18 | |||
18 | A | 1233 | 1155 | 0.13 | |||
19 | A | 1202 | 1125 | 3.89 | |||
20 | A | 1143 | 1071 | 94.78 | |||
21 | A | 1094 | 1025 | 1.34 | |||
22 | A | 1046 | 979 | 3.44 | |||
23 | A | 955 | 894 | 5.05 | |||
24 | A | 833 | 780 | 54.39 | |||
25 | A | 830 | 777 | 8.04 | |||
26 | A | 766 | 717 | 2.71 | |||
27 | A | 539 | 504 | 4.04 | |||
28 | A | 470 | 440 | 5.10 | |||
29 | A | 417 | 390 | 0.61 | |||
30 | A | 319 | 298 | 1.13 | |||
31 | A | 246 | 230 | 1.38 | |||
32 | A | 199 | 186 | 1.02 | |||
33 | A | 85 | 79 | 7.43 |
A | B | C |
---|---|---|
0.26874 | 0.14337 | 0.10110 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.811 | -0.070 | 0.220 |
H2 | 1.727 | -0.075 | 1.310 |
H3 | 2.653 | -0.689 | -0.076 |
H4 | 1.984 | 0.951 | -0.123 |
O5 | 0.666 | -0.657 | -0.392 |
C6 | -0.625 | 1.413 | -0.041 |
H7 | -0.046 | 1.846 | 0.774 |
H8 | -0.241 | 1.820 | -0.977 |
H9 | -1.659 | 1.728 | 0.077 |
C10 | -0.548 | -0.085 | -0.054 |
C11 | -1.589 | -0.900 | 0.156 |
H12 | -2.575 | -0.498 | 0.330 |
H13 | -1.458 | -1.971 | 0.128 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0923 | 1.0860 | 1.0911 | 1.4250 | 2.8642 | 2.7258 | 3.0361 | 3.9110 | 2.3752 | 3.5009 | 4.4080 | 3.7821 | H2 | 1.0923 | 1.7761 | 1.7804 | 2.0877 | 3.0936 | 2.6688 | 3.5624 | 4.0290 | 2.6523 | 3.6066 | 4.4317 | 3.8896 | H3 | 1.0860 | 1.7761 | 1.7717 | 2.0123 | 3.8943 | 3.7996 | 3.9346 | 4.9455 | 3.2575 | 4.2538 | 5.2467 | 4.3105 | H4 | 1.0911 | 1.7804 | 1.7717 | 2.0968 | 2.6515 | 2.3936 | 2.5370 | 3.7306 | 2.7373 | 4.0344 | 4.8052 | 4.5217 | O5 | 1.4250 | 2.0877 | 2.0123 | 2.0968 | 2.4643 | 2.8517 | 2.7021 | 3.3633 | 1.3835 | 2.3334 | 3.3236 | 2.5504 | C6 | 2.8642 | 3.0936 | 3.8943 | 2.6515 | 2.4643 | 1.0901 | 1.0905 | 1.0872 | 1.5002 | 2.5137 | 2.7551 | 3.4884 | H7 | 2.7258 | 2.6688 | 3.7996 | 2.3936 | 2.8517 | 1.0901 | 1.7618 | 1.7607 | 2.1609 | 3.2104 | 3.4767 | 4.1205 | H8 | 3.0361 | 3.5624 | 3.9346 | 2.5370 | 2.7021 | 1.0905 | 1.7618 | 1.7696 | 2.1397 | 3.2413 | 3.5403 | 4.1321 | H9 | 3.9110 | 4.0290 | 4.9455 | 3.7306 | 3.3633 | 1.0872 | 1.7607 | 1.7696 | 2.1306 | 2.6305 | 2.4207 | 3.7045 | C10 | 2.3752 | 2.6523 | 3.2575 | 2.7373 | 1.3835 | 1.5002 | 2.1609 | 2.1397 | 2.1306 | 1.3388 | 2.1035 | 2.1010 | C11 | 3.5009 | 3.6066 | 4.2538 | 4.0344 | 2.3334 | 2.5137 | 3.2104 | 3.2413 | 2.6305 | 1.3388 | 1.0783 | 1.0787 | H12 | 4.4080 | 4.4317 | 5.2467 | 4.8052 | 3.3236 | 2.7551 | 3.4767 | 3.5403 | 2.4207 | 2.1035 | 1.0783 | 1.8591 | H13 | 3.7821 | 3.8896 | 4.3105 | 4.5217 | 2.5504 | 3.4884 | 4.1205 | 4.1321 | 3.7045 | 2.1010 | 1.0787 | 1.8591 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C10 | 115.489 | H2 | C1 | H3 | 109.240 | |
H2 | C1 | H4 | 109.257 | H2 | C1 | O5 | 111.369 | |
H3 | C1 | H4 | 108.931 | H3 | C1 | O5 | 105.732 | |
H4 | C1 | O5 | 112.204 | O5 | C10 | C6 | 117.365 | |
O5 | C10 | C11 | 117.983 | C6 | C10 | C11 | 124.514 | |
H7 | C6 | H8 | 107.792 | H7 | C6 | H9 | 107.937 | |
H7 | C6 | C10 | 112.102 | H8 | C6 | H9 | 108.700 | |
H8 | C6 | C10 | 110.368 | H9 | C6 | C10 | 109.842 | |
C10 | C11 | H12 | 120.600 | C10 | C11 | H13 | 120.326 | |
H12 | C11 | H13 | 119.055 |