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 | -231.405870 |
Energy at 298.15K | -231.417134 |
Nuclear repulsion energy | 190.452115 |
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 | 3486 | 3351 | 2.14 | |||
2 | A | 3093 | 2972 | 29.42 | |||
3 | A | 3088 | 2968 | 57.82 | |||
4 | A | 3085 | 2965 | 37.87 | |||
5 | A | 3078 | 2958 | 19.93 | |||
6 | A | 3074 | 2955 | 4.54 | |||
7 | A | 3043 | 2924 | 4.53 | |||
8 | A | 3016 | 2898 | 14.76 | |||
9 | A | 3013 | 2895 | 21.72 | |||
10 | A | 2975 | 2859 | 38.82 | |||
11 | A | 1593 | 1531 | 11.97 | |||
12 | A | 1581 | 1520 | 5.47 | |||
13 | A | 1575 | 1514 | 1.62 | |||
14 | A | 1573 | 1512 | 3.20 | |||
15 | A | 1566 | 1505 | 1.10 | |||
16 | A | 1479 | 1422 | 8.04 | |||
17 | A | 1459 | 1402 | 9.95 | |||
18 | A | 1429 | 1374 | 7.92 | |||
19 | A | 1423 | 1368 | 1.07 | |||
20 | A | 1414 | 1359 | 18.84 | |||
21 | A | 1365 | 1312 | 0.68 | |||
22 | A | 1291 | 1241 | 11.78 | |||
23 | A | 1225 | 1177 | 3.41 | |||
24 | A | 1171 | 1125 | 8.32 | |||
25 | A | 1123 | 1080 | 7.71 | |||
26 | A | 1024 | 984 | 46.43 | |||
27 | A | 993 | 954 | 6.41 | |||
28 | A | 970 | 932 | 11.72 | |||
29 | A | 943 | 906 | 15.62 | |||
30 | A | 915 | 880 | 7.44 | |||
31 | A | 801 | 770 | 6.86 | |||
32 | A | 477 | 459 | 3.57 | |||
33 | A | 425 | 408 | 3.06 | |||
34 | A | 378 | 363 | 43.49 | |||
35 | A | 328 | 315 | 49.46 | |||
36 | A | 262 | 252 | 1.33 | |||
37 | A | 239 | 230 | 10.01 | |||
38 | A | 232 | 223 | 50.48 | |||
39 | A | 112 | 108 | 11.12 |
A | B | C |
---|---|---|
0.24778 | 0.11384 | 0.08601 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.462 | 0.002 | -0.364 |
C2 | -0.758 | -0.740 | 0.236 |
C3 | 1.770 | -0.732 | 0.036 |
C4 | 0.488 | 1.481 | 0.107 |
O5 | -2.038 | -0.125 | -0.160 |
H6 | 0.350 | -0.016 | -1.458 |
H7 | 1.753 | -1.777 | -0.308 |
H8 | 2.644 | -0.233 | -0.408 |
H9 | 1.886 | -0.726 | 1.131 |
H10 | -0.435 | 1.992 | -0.199 |
H11 | 0.580 | 1.527 | 1.204 |
H12 | 1.341 | 2.016 | -0.335 |
H13 | -0.799 | -1.765 | -0.154 |
H14 | -0.647 | -0.789 | 1.335 |
H15 | -2.146 | 0.702 | 0.380 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5482 | 1.5516 | 1.5522 | 2.5118 | 1.1007 | 2.1988 | 2.1947 | 2.1890 | 2.1892 | 2.1905 | 2.1973 | 2.1808 | 2.1773 | 2.8008 | C2 | 1.5482 | 2.5352 | 2.5495 | 1.4746 | 2.1497 | 2.7707 | 3.4986 | 2.7914 | 2.7849 | 2.8044 | 3.5103 | 1.0977 | 1.1057 | 2.0065 | C3 | 1.5516 | 2.5352 | 2.5577 | 3.8609 | 2.1817 | 1.1006 | 1.0996 | 1.1014 | 3.5122 | 2.8078 | 2.8054 | 2.7751 | 2.7446 | 4.1839 | C4 | 1.5522 | 2.5495 | 2.5577 | 3.0054 | 2.1703 | 3.5194 | 2.8015 | 2.8057 | 1.0993 | 1.1021 | 1.0993 | 3.5015 | 2.8194 | 2.7607 | O5 | 2.5118 | 1.4746 | 3.8609 | 3.0054 | 2.7209 | 4.1386 | 4.6898 | 4.1748 | 2.6554 | 3.3825 | 4.0037 | 2.0559 | 2.1469 | 0.9927 | H6 | 1.1007 | 2.1497 | 2.1817 | 2.1703 | 2.7209 | 2.5283 | 2.5321 | 3.0933 | 2.4968 | 3.0861 | 2.5240 | 2.4659 | 3.0651 | 3.1820 | H7 | 2.1988 | 2.7707 | 1.1006 | 3.5194 | 4.1386 | 2.5283 | 1.7849 | 1.7873 | 4.3597 | 3.8187 | 3.8152 | 2.5569 | 3.0724 | 4.6714 | H8 | 2.1947 | 3.4986 | 1.0996 | 2.8015 | 4.6898 | 2.5321 | 1.7849 | 1.7844 | 3.8047 | 3.1556 | 2.6001 | 3.7766 | 3.7652 | 4.9432 | H9 | 2.1890 | 2.7914 | 1.1014 | 2.8057 | 4.1748 | 3.0933 | 1.7873 | 1.7844 | 3.8140 | 2.6054 | 3.1566 | 3.1531 | 2.5426 | 4.3430 | H10 | 2.1892 | 2.7849 | 3.5122 | 1.0993 | 2.6554 | 2.4968 | 4.3597 | 3.8047 | 3.8140 | 1.7937 | 1.7814 | 3.7748 | 3.1832 | 2.2197 | H11 | 2.1905 | 2.8044 | 2.8078 | 1.1021 | 3.3825 | 3.0861 | 3.8187 | 3.1556 | 2.6054 | 1.7937 | 1.7859 | 3.8188 | 2.6241 | 2.9648 | H12 | 2.1973 | 3.5103 | 2.8054 | 1.0993 | 4.0037 | 2.5240 | 3.8152 | 2.6001 | 3.1566 | 1.7814 | 1.7859 | 4.3480 | 3.8221 | 3.7942 | H13 | 2.1808 | 1.0977 | 2.7751 | 3.5015 | 2.0559 | 2.4659 | 2.5569 | 3.7766 | 3.1531 | 3.7748 | 3.8188 | 4.3480 | 1.7868 | 2.8608 | H14 | 2.1773 | 1.1057 | 2.7446 | 2.8194 | 2.1469 | 3.0651 | 3.0724 | 3.7652 | 2.5426 | 3.1832 | 2.6241 | 3.8221 | 1.7868 | 2.3194 | H15 | 2.8008 | 2.0065 | 4.1839 | 2.7607 | 0.9927 | 3.1820 | 4.6714 | 4.9432 | 4.3430 | 2.2197 | 2.9648 | 3.7942 | 2.8608 | 2.3194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 112.369 | C1 | C2 | H13 | 109.851 | |
C1 | C2 | H14 | 109.120 | C1 | C3 | H7 | 110.860 | |
C1 | C3 | H8 | 110.594 | C1 | C3 | H9 | 110.039 | |
C1 | C4 | H10 | 110.140 | C1 | C4 | H11 | 110.072 | |
C1 | C4 | H12 | 110.775 | C2 | C1 | C3 | 109.743 | |
C2 | C1 | C4 | 110.633 | C2 | C1 | H6 | 107.287 | |
C2 | O5 | H15 | 107.203 | C3 | C1 | C4 | 110.990 | |
C3 | C1 | H6 | 109.509 | C4 | C1 | H6 | 108.592 | |
O5 | C2 | H13 | 105.169 | O5 | C2 | H14 | 111.820 | |
H7 | C3 | H8 | 108.435 | H7 | C3 | H9 | 108.515 | |
H8 | C3 | H9 | 108.326 | H10 | C4 | H11 | 109.130 | |
H10 | C4 | H12 | 108.241 | H11 | C4 | H12 | 108.431 | |
H13 | C2 | H14 | 108.375 |