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 | -304.822463 |
Energy at 298.15K | -304.831914 |
HF Energy | -304.169043 |
Nuclear repulsion energy | 235.900221 |
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 | 3493 | 3386 | 9.94 | |||
2 | A | 3121 | 3025 | 27.95 | |||
3 | A | 3101 | 3005 | 2.37 | |||
4 | A | 3089 | 2994 | 31.10 | |||
5 | A | 3078 | 2983 | 15.36 | |||
6 | A | 3050 | 2956 | 14.73 | |||
7 | A | 3037 | 2943 | 5.71 | |||
8 | A | 3021 | 2928 | 19.07 | |||
9 | A | 1769 | 1715 | 173.26 | |||
10 | A | 1582 | 1533 | 5.97 | |||
11 | A | 1578 | 1529 | 6.81 | |||
12 | A | 1573 | 1525 | 1.54 | |||
13 | A | 1546 | 1499 | 4.45 | |||
14 | A | 1477 | 1431 | 3.38 | |||
15 | A | 1417 | 1373 | 1.29 | |||
16 | A | 1402 | 1359 | 24.90 | |||
17 | A | 1362 | 1320 | 3.31 | |||
18 | A | 1347 | 1305 | 1.24 | |||
19 | A | 1309 | 1269 | 1.55 | |||
20 | A | 1204 | 1167 | 68.77 | |||
21 | A | 1145 | 1110 | 13.96 | |||
22 | A | 1081 | 1048 | 160.99 | |||
23 | A | 1017 | 986 | 12.88 | |||
24 | A | 921 | 893 | 5.43 | |||
25 | A | 910 | 882 | 1.11 | |||
26 | A | 843 | 817 | 13.92 | |||
27 | A | 770 | 746 | 5.87 | |||
28 | A | 688 | 667 | 63.72 | |||
29 | A | 605 | 587 | 97.23 | |||
30 | A | 561 | 543 | 51.21 | |||
31 | A | 421 | 408 | 2.44 | |||
32 | A | 342 | 332 | 1.78 | |||
33 | A | 248 | 240 | 0.04 | |||
34 | A | 201 | 195 | 0.10 | |||
35 | A | 100 | 97 | 0.07 | |||
36 | A | 65 | 63 | 0.05 |
A | B | C |
---|---|---|
0.27125 | 0.06129 | 0.05374 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.200 | -0.166 | 0.061 |
C2 | -0.228 | -0.531 | 0.435 |
C3 | -1.262 | 0.296 | -0.384 |
C4 | -2.720 | -0.076 | 0.004 |
O5 | 1.373 | 1.220 | 0.155 |
O6 | 2.113 | -0.919 | -0.281 |
H7 | -0.353 | -1.607 | 0.258 |
H8 | -0.369 | -0.326 | 1.507 |
H9 | -1.105 | 0.107 | -1.457 |
H10 | -1.072 | 1.360 | -0.201 |
H11 | -3.439 | 0.516 | -0.579 |
H12 | -2.910 | -1.142 | -0.187 |
H13 | -2.893 | 0.121 | 1.073 |
H14 | 2.311 | 1.430 | -0.106 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5205 | 2.5447 | 3.9214 | 1.4003 | 1.2317 | 2.1276 | 2.1401 | 2.7734 | 2.7503 | 4.7330 | 4.2319 | 4.2266 | 1.9515 | C2 | 1.5205 | 1.5574 | 2.5698 | 2.3889 | 2.4784 | 1.0970 | 1.1008 | 2.1810 | 2.1671 | 3.5272 | 2.8207 | 2.8176 | 3.2529 | C3 | 2.5447 | 1.5574 | 1.5533 | 2.8439 | 3.5892 | 2.2040 | 2.1818 | 1.1009 | 1.0969 | 2.1968 | 2.1958 | 2.1938 | 3.7591 | C4 | 3.9214 | 2.5698 | 1.5533 | 4.2953 | 4.9144 | 2.8298 | 2.8012 | 2.1855 | 2.1951 | 1.0994 | 1.1001 | 1.1003 | 5.2522 | O5 | 1.4003 | 2.3889 | 2.8439 | 4.2953 | 2.3052 | 3.3136 | 2.6933 | 3.1582 | 2.4747 | 4.9183 | 4.9030 | 4.5001 | 0.9959 | O6 | 1.2317 | 2.4784 | 3.5892 | 4.9144 | 2.3052 | 2.6167 | 3.1162 | 3.5769 | 3.9181 | 5.7430 | 5.0293 | 5.2897 | 2.3635 | H7 | 2.1276 | 1.0970 | 2.2040 | 2.8298 | 3.3136 | 2.6167 | 1.7890 | 2.5381 | 3.0872 | 3.8381 | 2.6366 | 3.1781 | 4.0557 | H8 | 2.1401 | 1.1008 | 2.1818 | 2.8012 | 2.6933 | 3.1162 | 1.7890 | 3.0846 | 2.5010 | 3.8064 | 3.1614 | 2.6001 | 3.5868 | H9 | 2.7734 | 2.1810 | 1.1009 | 2.1855 | 3.1582 | 3.5769 | 2.5381 | 3.0846 | 1.7750 | 2.5274 | 2.5359 | 3.0982 | 3.9043 | H10 | 2.7503 | 2.1671 | 1.0969 | 2.1951 | 2.4747 | 3.9181 | 3.0872 | 2.5010 | 1.7750 | 2.5415 | 3.1049 | 2.5444 | 3.3853 | H11 | 4.7330 | 3.5272 | 2.1968 | 1.0994 | 4.9183 | 5.7430 | 3.8381 | 3.8064 | 2.5274 | 2.5415 | 1.7843 | 1.7842 | 5.8416 | H12 | 4.2319 | 2.8207 | 2.1958 | 1.1001 | 4.9030 | 5.0293 | 2.6366 | 3.1614 | 2.5359 | 3.1049 | 1.7843 | 1.7844 | 5.8206 | H13 | 4.2266 | 2.8176 | 2.1938 | 1.1003 | 4.5001 | 5.2897 | 3.1781 | 2.6001 | 3.0982 | 2.5444 | 1.7842 | 1.7844 | 5.4941 | H14 | 1.9515 | 3.2529 | 3.7591 | 5.2522 | 0.9959 | 2.3635 | 4.0557 | 3.5868 | 3.9043 | 3.3853 | 5.8416 | 5.8206 | 5.4941 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.537 | C1 | C2 | H7 | 107.645 | |
C1 | C2 | H8 | 108.402 | C1 | O5 | H14 | 107.870 | |
C2 | C1 | O5 | 109.682 | C2 | C1 | O6 | 128.155 | |
C2 | C3 | C4 | 111.406 | C2 | C3 | H9 | 109.048 | |
C2 | C3 | H10 | 108.212 | C3 | C2 | H7 | 111.076 | |
C3 | C2 | H8 | 109.127 | C3 | C4 | H11 | 110.657 | |
C3 | C4 | H12 | 110.531 | C3 | C4 | H13 | 110.363 | |
C4 | C3 | H9 | 109.678 | C4 | C3 | H10 | 110.669 | |
O5 | C1 | O6 | 122.163 | H7 | C2 | H8 | 108.982 | |
H9 | C3 | H10 | 107.734 | H11 | C4 | H12 | 108.429 | |
H11 | C4 | H13 | 108.413 | H12 | C4 | H13 | 108.374 |