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 | -232.873124 |
Energy at 298.15K | -232.884502 |
HF Energy | -232.143633 |
Nuclear repulsion energy | 193.281803 |
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 | 3790 | 3571 | 21.81 | |||
2 | A | 3192 | 3008 | 35.82 | |||
3 | A | 3190 | 3006 | 13.38 | |||
4 | A | 3182 | 2999 | 50.37 | |||
5 | A | 3178 | 2995 | 11.71 | |||
6 | A | 3163 | 2980 | 25.33 | |||
7 | A | 3108 | 2928 | 18.70 | |||
8 | A | 3096 | 2917 | 14.58 | |||
9 | A | 3092 | 2913 | 19.26 | |||
10 | A | 3049 | 2873 | 44.32 | |||
11 | A | 1582 | 1490 | 13.38 | |||
12 | A | 1569 | 1479 | 5.11 | |||
13 | A | 1567 | 1476 | 0.37 | |||
14 | A | 1560 | 1470 | 5.17 | |||
15 | A | 1552 | 1462 | 0.70 | |||
16 | A | 1479 | 1393 | 14.04 | |||
17 | A | 1462 | 1378 | 3.05 | |||
18 | A | 1455 | 1371 | 26.32 | |||
19 | A | 1431 | 1348 | 3.13 | |||
20 | A | 1414 | 1332 | 7.74 | |||
21 | A | 1368 | 1289 | 0.76 | |||
22 | A | 1289 | 1215 | 13.41 | |||
23 | A | 1241 | 1169 | 0.57 | |||
24 | A | 1199 | 1130 | 2.94 | |||
25 | A | 1153 | 1086 | 9.41 | |||
26 | A | 1104 | 1041 | 110.72 | |||
27 | A | 1008 | 950 | 0.13 | |||
28 | A | 986 | 929 | 8.51 | |||
29 | A | 960 | 905 | 0.53 | |||
30 | A | 930 | 876 | 9.33 | |||
31 | A | 847 | 798 | 6.99 | |||
32 | A | 502 | 473 | 6.26 | |||
33 | A | 434 | 409 | 2.51 | |||
34 | A | 374 | 352 | 22.74 | |||
35 | A | 326 | 307 | 88.89 | |||
36 | A | 271 | 255 | 10.22 | |||
37 | A | 258 | 243 | 28.03 | |||
38 | A | 234 | 221 | 1.34 | |||
39 | A | 129 | 122 | 4.28 |
A | B | C |
---|---|---|
0.25386 | 0.11750 | 0.08855 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.450 | 0.003 | -0.349 |
C2 | -0.769 | -0.702 | 0.236 |
C3 | 1.722 | -0.748 | 0.030 |
C4 | 0.514 | 1.456 | 0.105 |
O5 | -2.001 | -0.118 | -0.160 |
H6 | 0.334 | -0.015 | -1.440 |
H7 | 1.686 | -1.788 | -0.310 |
H8 | 2.602 | -0.277 | -0.419 |
H9 | 1.861 | -0.752 | 1.117 |
H10 | -0.373 | 2.012 | -0.214 |
H11 | 0.590 | 1.517 | 1.197 |
H12 | 1.387 | 1.959 | -0.321 |
H13 | -0.800 | -1.736 | -0.123 |
H14 | -0.672 | -0.739 | 1.334 |
H15 | -2.108 | 0.713 | 0.327 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5245 | 1.5257 | 1.5241 | 2.4613 | 1.0971 | 2.1764 | 2.1716 | 2.1705 | 2.1753 | 2.1690 | 2.1696 | 2.1527 | 2.1543 | 2.7388 | C2 | 1.5245 | 2.4998 | 2.5144 | 1.4207 | 2.1209 | 2.7386 | 3.4597 | 2.7736 | 2.7796 | 2.7741 | 3.4701 | 1.0943 | 1.1025 | 1.9505 | C3 | 1.5257 | 2.4998 | 2.5150 | 3.7815 | 2.1507 | 1.0948 | 1.0940 | 1.0956 | 3.4740 | 2.7887 | 2.7503 | 2.7127 | 2.7261 | 4.1100 | C4 | 1.5241 | 2.5144 | 2.5150 | 2.9792 | 2.1413 | 3.4744 | 2.7637 | 2.7773 | 1.0942 | 1.0965 | 1.0939 | 3.4592 | 2.7815 | 2.7342 | O5 | 2.4613 | 1.4207 | 3.7815 | 2.9792 | 2.6655 | 4.0505 | 4.6134 | 4.1171 | 2.6815 | 3.3512 | 3.9780 | 2.0156 | 2.0941 | 0.9686 | H6 | 1.0971 | 2.1209 | 2.1507 | 2.1413 | 2.6655 | 2.4993 | 2.5011 | 3.0679 | 2.4727 | 3.0609 | 2.5023 | 2.4455 | 3.0382 | 3.1008 | H7 | 2.1764 | 2.7386 | 1.0948 | 3.4744 | 4.0505 | 2.4993 | 1.7705 | 1.7723 | 4.3230 | 3.7944 | 3.7590 | 2.4928 | 3.0593 | 4.5880 | H8 | 2.1716 | 3.4597 | 1.0940 | 2.7637 | 4.6134 | 2.5011 | 1.7705 | 1.7694 | 3.7594 | 3.1429 | 2.5466 | 3.7129 | 3.7418 | 4.8700 | H9 | 2.1705 | 2.7736 | 1.0956 | 2.7773 | 4.1171 | 3.0679 | 1.7723 | 1.7694 | 3.7947 | 2.6020 | 3.1044 | 3.0958 | 2.5421 | 4.3036 | H10 | 2.1753 | 2.7796 | 3.4740 | 1.0942 | 2.6815 | 2.4727 | 4.3230 | 3.7594 | 3.7947 | 1.7784 | 1.7647 | 3.7728 | 3.1706 | 2.2335 | H11 | 2.1690 | 2.7741 | 2.7887 | 1.0965 | 3.3512 | 3.0609 | 3.7944 | 3.1429 | 2.6020 | 1.7784 | 1.7702 | 3.7755 | 2.5890 | 2.9467 | H12 | 2.1696 | 3.4701 | 2.7503 | 1.0939 | 3.9780 | 2.5023 | 3.7590 | 2.5466 | 3.1044 | 1.7647 | 1.7702 | 4.2980 | 3.7759 | 3.7668 | H13 | 2.1527 | 1.0943 | 2.7127 | 3.4592 | 2.0156 | 2.4455 | 2.4928 | 3.7129 | 3.0958 | 3.7728 | 3.7755 | 4.2980 | 1.7694 | 2.8122 | H14 | 2.1543 | 1.1025 | 2.7261 | 2.7815 | 2.0941 | 3.0382 | 3.0593 | 3.7418 | 2.5421 | 3.1706 | 2.5890 | 3.7759 | 1.7694 | 2.2771 | H15 | 2.7388 | 1.9505 | 4.1100 | 2.7342 | 0.9686 | 3.1008 | 4.5880 | 4.8700 | 4.3036 | 2.2335 | 2.9467 | 3.7668 | 2.8122 | 2.2771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 113.333 | C1 | C2 | H13 | 109.482 | |
C1 | C2 | H14 | 109.128 | C1 | C3 | H7 | 111.246 | |
C1 | C3 | H8 | 110.909 | C1 | C3 | H9 | 110.720 | |
C1 | C4 | H10 | 111.297 | C1 | C4 | H11 | 110.660 | |
C1 | C4 | H12 | 110.865 | C2 | C1 | C3 | 110.081 | |
C2 | C1 | C4 | 111.129 | C2 | C1 | H6 | 106.868 | |
C2 | O5 | H15 | 107.944 | C3 | C1 | C4 | 111.106 | |
C3 | C1 | H6 | 109.076 | C4 | C1 | H6 | 108.453 | |
O5 | C2 | H13 | 105.800 | O5 | C2 | H14 | 111.561 | |
H7 | C3 | H8 | 107.983 | H7 | C3 | H9 | 108.021 | |
H8 | C3 | H9 | 107.827 | H10 | C4 | H11 | 108.540 | |
H10 | C4 | H12 | 107.509 | H11 | C4 | H12 | 107.836 | |
H13 | C2 | H14 | 107.309 |