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 | -271.076898 |
Energy at 298.15K | -271.089853 |
HF Energy | -270.047273 |
Nuclear repulsion energy | 260.996211 |
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' | 3169 | 2993 | 48.93 | |||
2 | A' | 3160 | 2985 | 13.26 | |||
3 | A' | 3152 | 2977 | 17.61 | |||
4 | A' | 3102 | 2930 | 8.87 | |||
5 | A' | 3092 | 2921 | 19.60 | |||
6 | A' | 3034 | 2865 | 72.48 | |||
7 | A' | 1535 | 1449 | 4.00 | |||
8 | A' | 1516 | 1432 | 4.25 | |||
9 | A' | 1505 | 1421 | 6.77 | |||
10 | A' | 1439 | 1359 | 7.23 | |||
11 | A' | 1394 | 1317 | 1.37 | |||
12 | A' | 1348 | 1273 | 4.15 | |||
13 | A' | 1301 | 1229 | 5.02 | |||
14 | A' | 1194 | 1128 | 2.58 | |||
15 | A' | 1073 | 1013 | 8.19 | |||
16 | A' | 1041 | 983 | 8.26 | |||
17 | A' | 915 | 865 | 17.86 | |||
18 | A' | 875 | 826 | 4.84 | |||
19 | A' | 850 | 803 | 2.14 | |||
20 | A' | 562 | 531 | 3.41 | |||
21 | A' | 435 | 411 | 0.65 | |||
22 | A' | 415 | 392 | 5.02 | |||
23 | A' | 258 | 243 | 3.26 | |||
24 | A" | 3164 | 2988 | 0.01 | |||
25 | A" | 3158 | 2983 | 53.34 | |||
26 | A" | 3102 | 2930 | 23.10 | |||
27 | A" | 3031 | 2863 | 18.87 | |||
28 | A" | 1519 | 1435 | 0.28 | |||
29 | A" | 1494 | 1411 | 1.61 | |||
30 | A" | 1409 | 1331 | 7.69 | |||
31 | A" | 1395 | 1317 | 0.65 | |||
32 | A" | 1365 | 1290 | 0.00 | |||
33 | A" | 1320 | 1246 | 8.47 | |||
34 | A" | 1248 | 1179 | 43.21 | |||
35 | A" | 1206 | 1139 | 0.01 | |||
36 | A" | 1160 | 1096 | 57.37 | |||
37 | A" | 1084 | 1024 | 12.74 | |||
38 | A" | 994 | 939 | 2.98 | |||
39 | A" | 911 | 860 | 0.58 | |||
40 | A" | 830 | 784 | 0.23 | |||
41 | A" | 457 | 432 | 0.02 | |||
42 | A" | 245 | 231 | 0.51 |
A | B | C |
---|---|---|
0.15771 | 0.15082 | 0.08772 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 1.425 | 0.000 |
C2 | 0.063 | -1.459 | 0.000 |
H3 | -0.998 | -1.733 | 0.000 |
H4 | 0.633 | -2.391 | 0.000 |
C5 | 0.368 | -0.630 | 1.247 |
C6 | 0.368 | -0.630 | -1.247 |
C7 | -0.361 | 0.705 | -1.164 |
C8 | -0.361 | 0.705 | 1.164 |
H9 | 0.070 | -1.158 | 2.157 |
H10 | 0.070 | -1.158 | -2.157 |
H11 | 1.443 | -0.437 | 1.311 |
H12 | 1.443 | -0.437 | -1.311 |
H13 | -1.449 | 0.533 | -1.176 |
H14 | -1.449 | 0.533 | 1.176 |
H15 | -0.111 | 1.350 | -2.009 |
H16 | -0.111 | 1.350 | 2.009 |
O1 | C2 | H3 | H4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.8847 | 3.3115 | 3.8683 | 2.4320 | 2.4320 | 1.4157 | 1.4157 | 3.3663 | 3.3663 | 2.6961 | 2.6961 | 2.0685 | 2.0685 | 2.0130 | 2.0130 | C2 | 2.8847 | 1.0960 | 1.0926 | 1.5285 | 1.5285 | 2.4939 | 2.4939 | 2.1784 | 2.1784 | 2.1608 | 2.1608 | 2.7641 | 2.7641 | 3.4577 | 3.4577 | H3 | 3.3115 | 1.0960 | 1.7590 | 2.1538 | 2.1538 | 2.7756 | 2.7756 | 2.4749 | 2.4749 | 3.0592 | 3.0592 | 2.5925 | 2.5925 | 3.7848 | 3.7848 | H4 | 3.8683 | 1.0926 | 1.7590 | 2.1744 | 2.1744 | 3.4543 | 3.4543 | 2.5480 | 2.5480 | 2.4892 | 2.4892 | 3.7778 | 3.7778 | 4.3111 | 4.3111 | C5 | 2.4320 | 1.5285 | 2.1538 | 2.1744 | 2.4948 | 2.8516 | 1.5238 | 1.0937 | 3.4585 | 1.0940 | 2.7822 | 3.2451 | 2.1591 | 3.8408 | 2.1748 | C6 | 2.4320 | 1.5285 | 2.1538 | 2.1744 | 2.4948 | 1.5238 | 2.8516 | 3.4585 | 1.0937 | 2.7822 | 1.0940 | 2.1591 | 3.2451 | 2.1748 | 3.8408 | C7 | 1.4157 | 2.4939 | 2.7756 | 3.4543 | 2.8516 | 1.5238 | 2.3286 | 3.8331 | 2.1551 | 3.2695 | 2.1405 | 1.1017 | 2.5867 | 1.0915 | 3.2474 | C8 | 1.4157 | 2.4939 | 2.7756 | 3.4543 | 1.5238 | 2.8516 | 2.3286 | 2.1551 | 3.8331 | 2.1405 | 3.2695 | 2.5867 | 1.1017 | 3.2474 | 1.0915 | H9 | 3.3663 | 2.1784 | 2.4749 | 2.5480 | 1.0937 | 3.4585 | 3.8331 | 2.1551 | 4.3150 | 1.7669 | 3.8000 | 4.0351 | 2.4762 | 4.8662 | 2.5192 | H10 | 3.3663 | 2.1784 | 2.4749 | 2.5480 | 3.4585 | 1.0937 | 2.1551 | 3.8331 | 4.3150 | 3.8000 | 1.7669 | 2.4762 | 4.0351 | 2.5192 | 4.8662 | H11 | 2.6961 | 2.1608 | 3.0592 | 2.4892 | 1.0940 | 2.7822 | 3.2695 | 2.1405 | 1.7669 | 3.8000 | 2.6230 | 3.9365 | 3.0538 | 4.0781 | 2.4686 | H12 | 2.6961 | 2.1608 | 3.0592 | 2.4892 | 2.7822 | 1.0940 | 2.1405 | 3.2695 | 3.8000 | 1.7669 | 2.6230 | 3.0538 | 3.9365 | 2.4686 | 4.0781 | H13 | 2.0685 | 2.7641 | 2.5925 | 3.7778 | 3.2451 | 2.1591 | 1.1017 | 2.5867 | 4.0351 | 2.4762 | 3.9365 | 3.0538 | 2.3523 | 1.7754 | 3.5498 | H14 | 2.0685 | 2.7641 | 2.5925 | 3.7778 | 2.1591 | 3.2451 | 2.5867 | 1.1017 | 2.4762 | 4.0351 | 3.0538 | 3.9365 | 2.3523 | 3.5498 | 1.7754 | H15 | 2.0130 | 3.4577 | 3.7848 | 4.3111 | 3.8408 | 2.1748 | 1.0915 | 3.2474 | 4.8662 | 2.5192 | 4.0781 | 2.4686 | 1.7754 | 3.5498 | 4.0171 | H16 | 2.0130 | 3.4577 | 3.7848 | 4.3111 | 2.1748 | 3.8408 | 3.2474 | 1.0915 | 2.5192 | 4.8662 | 2.4686 | 4.0781 | 3.5498 | 1.7754 | 4.0171 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C7 | C6 | 111.606 | O1 | C7 | H13 | 109.888 | |
O1 | C7 | H15 | 106.092 | O1 | C8 | C5 | 111.606 | |
O1 | C8 | H14 | 109.888 | O1 | C8 | H16 | 106.092 | |
C2 | C5 | C8 | 109.583 | C2 | C5 | H9 | 111.267 | |
C2 | C5 | H11 | 109.857 | C2 | C6 | C7 | 109.583 | |
C2 | C6 | H10 | 111.267 | C2 | C6 | H12 | 109.857 | |
H3 | C2 | H4 | 106.976 | H3 | C2 | C5 | 109.188 | |
H3 | C2 | C6 | 109.188 | H4 | C2 | C5 | 111.019 | |
H4 | C2 | C6 | 111.019 | C5 | C2 | C6 | 109.392 | |
C5 | C8 | H14 | 109.603 | C5 | C8 | H16 | 111.452 | |
C6 | C7 | H13 | 109.603 | C6 | C7 | H15 | 111.452 | |
C7 | O1 | C8 | 110.661 | C7 | C6 | H10 | 109.748 | |
C7 | C6 | H12 | 108.594 | C8 | C5 | H9 | 109.748 | |
C8 | C5 | H11 | 108.594 | H9 | C5 | H11 | 107.735 | |
H10 | C6 | H12 | 107.735 | H13 | C7 | H15 | 108.091 | |
H14 | C8 | H16 | 108.091 |