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 | -306.779135 |
Energy at 298.15K | -306.788627 |
HF Energy | -305.877490 |
Nuclear repulsion energy | 238.919061 |
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 | 3770 | 3538 | 65.55 | |||
2 | A | 3188 | 2992 | 36.27 | |||
3 | A | 3182 | 2987 | 25.94 | |||
4 | A | 3176 | 2981 | 15.43 | |||
5 | A | 3153 | 2960 | 0.27 | |||
6 | A | 3116 | 2925 | 19.95 | |||
7 | A | 3105 | 2914 | 6.83 | |||
8 | A | 3099 | 2909 | 19.58 | |||
9 | A | 1928 | 1809 | 304.18 | |||
10 | A | 1570 | 1474 | 6.57 | |||
11 | A | 1560 | 1464 | 8.27 | |||
12 | A | 1556 | 1461 | 1.48 | |||
13 | A | 1538 | 1444 | 8.06 | |||
14 | A | 1478 | 1387 | 6.79 | |||
15 | A | 1454 | 1365 | 45.38 | |||
16 | A | 1431 | 1344 | 28.71 | |||
17 | A | 1366 | 1282 | 0.94 | |||
18 | A | 1338 | 1256 | 0.33 | |||
19 | A | 1309 | 1229 | 37.12 | |||
20 | A | 1266 | 1188 | 148.39 | |||
21 | A | 1157 | 1086 | 5.73 | |||
22 | A | 1132 | 1062 | 68.20 | |||
23 | A | 1094 | 1027 | 6.28 | |||
24 | A | 958 | 899 | 1.51 | |||
25 | A | 922 | 865 | 1.20 | |||
26 | A | 904 | 849 | 8.33 | |||
27 | A | 773 | 726 | 14.22 | |||
28 | A | 742 | 696 | 47.10 | |||
29 | A | 637 | 598 | 87.07 | |||
30 | A | 591 | 554 | 53.88 | |||
31 | A | 441 | 414 | 3.47 | |||
32 | A | 342 | 321 | 1.56 | |||
33 | A | 253 | 237 | 0.04 | |||
34 | A | 193 | 182 | 0.06 | |||
35 | A | 94 | 88 | 0.24 | |||
36 | A | 45 | 42 | 0.24 |
A | B | C |
---|---|---|
0.27693 | 0.06214 | 0.05514 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.184 | -0.148 | 0.075 |
C2 | -0.235 | -0.411 | 0.505 |
C3 | -1.262 | 0.257 | -0.421 |
C4 | -2.695 | -0.053 | 0.006 |
O5 | 1.486 | 1.173 | 0.123 |
O6 | 1.983 | -0.978 | -0.289 |
H7 | -0.371 | -1.496 | 0.523 |
H8 | -0.359 | -0.032 | 1.527 |
H9 | -1.097 | -0.091 | -1.448 |
H10 | -1.093 | 1.339 | -0.422 |
H11 | -3.416 | 0.428 | -0.663 |
H12 | -2.886 | -1.131 | -0.012 |
H13 | -2.887 | 0.306 | 1.022 |
H14 | 2.408 | 1.249 | -0.183 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5060 | 2.5277 | 3.8808 | 1.3564 | 1.2079 | 2.1053 | 2.1218 | 2.7430 | 2.7638 | 4.6938 | 4.1875 | 4.2043 | 1.8759 | C2 | 1.5060 | 1.5357 | 2.5357 | 2.3708 | 2.4231 | 1.0929 | 1.0967 | 2.1589 | 2.1579 | 3.4906 | 2.7948 | 2.7955 | 3.1968 | C3 | 2.5277 | 1.5357 | 1.5279 | 2.9472 | 3.4739 | 2.1812 | 2.1661 | 1.0967 | 1.0944 | 2.1746 | 2.1757 | 2.1747 | 3.8089 | C4 | 3.8808 | 2.5357 | 1.5279 | 4.3593 | 4.7777 | 2.7845 | 2.7877 | 2.1609 | 2.1651 | 1.0941 | 1.0950 | 1.0952 | 5.2704 | O5 | 1.3564 | 2.3708 | 2.9472 | 4.3593 | 2.2455 | 3.2758 | 2.6132 | 3.2773 | 2.6412 | 5.0205 | 4.9441 | 4.5485 | 0.9740 | O6 | 1.2079 | 2.4231 | 3.4739 | 4.7777 | 2.2455 | 2.5427 | 3.1106 | 3.4081 | 3.8524 | 5.5910 | 4.8789 | 5.2042 | 2.2701 | H7 | 2.1053 | 1.0929 | 2.1812 | 2.7845 | 3.2758 | 2.5427 | 1.7750 | 2.5270 | 3.0735 | 3.7919 | 2.5972 | 3.1352 | 3.9693 | H8 | 2.1218 | 1.0967 | 2.1661 | 2.7877 | 2.6132 | 3.1106 | 1.7750 | 3.0655 | 2.4926 | 3.7879 | 3.1558 | 2.5998 | 3.4960 | H9 | 2.7430 | 2.1589 | 1.0967 | 2.1609 | 3.2773 | 3.4081 | 2.5270 | 3.0655 | 1.7596 | 2.5025 | 2.5188 | 3.0766 | 3.9604 | H10 | 2.7638 | 2.1579 | 1.0944 | 2.1651 | 2.6412 | 3.8524 | 3.0735 | 2.4926 | 1.7596 | 2.5071 | 3.0794 | 2.5244 | 3.5100 | H11 | 4.6938 | 3.4906 | 2.1746 | 1.0941 | 5.0205 | 5.5910 | 3.7919 | 3.7879 | 2.5025 | 2.5071 | 1.7703 | 1.7704 | 5.9013 | H12 | 4.1875 | 2.7948 | 2.1757 | 1.0950 | 4.9441 | 4.8789 | 2.5972 | 3.1558 | 2.5188 | 3.0794 | 1.7703 | 1.7707 | 5.8071 | H13 | 4.2043 | 2.7955 | 2.1747 | 1.0952 | 4.5485 | 5.2042 | 3.1352 | 2.5998 | 3.0766 | 2.5244 | 1.7704 | 1.7707 | 5.5120 | H14 | 1.8759 | 3.1968 | 3.8089 | 5.2704 | 0.9740 | 2.2701 | 3.9693 | 3.4960 | 3.9604 | 3.5100 | 5.9013 | 5.8071 | 5.5120 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.402 | C1 | C2 | H7 | 107.133 | |
C1 | C2 | H8 | 108.196 | C1 | O5 | H14 | 106.055 | |
C2 | C1 | O5 | 111.736 | C2 | C1 | O6 | 126.111 | |
C2 | C3 | C4 | 111.723 | C2 | C3 | H9 | 109.056 | |
C2 | C3 | H10 | 109.110 | C3 | C2 | H7 | 111.034 | |
C3 | C2 | H8 | 109.621 | C3 | C4 | H11 | 110.988 | |
C3 | C4 | H12 | 111.021 | C3 | C4 | H13 | 110.931 | |
C4 | C3 | H9 | 109.750 | C4 | C3 | H10 | 110.219 | |
O5 | C1 | O6 | 122.149 | H7 | C2 | H8 | 108.317 | |
H9 | C3 | H10 | 106.853 | H11 | C4 | H12 | 107.940 | |
H11 | C4 | H13 | 107.929 | H12 | C4 | H13 | 107.896 |