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 | -41.807583 |
Energy at 298.15K | -41.814872 |
HF Energy | -41.110579 |
Nuclear repulsion energy | 93.591471 |
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 | 3281 | 3126 | 8.96 | |||
2 | A | 3257 | 3103 | 1.38 | |||
3 | A | 3182 | 3032 | 34.25 | |||
4 | A | 3142 | 2993 | 23.62 | |||
5 | A | 3076 | 2930 | 53.82 | |||
6 | A | 3066 | 2922 | 42.53 | |||
7 | A | 1635 | 1558 | 48.55 | |||
8 | A | 1548 | 1475 | 0.76 | |||
9 | A | 1527 | 1455 | 0.87 | |||
10 | A | 1415 | 1348 | 2.56 | |||
11 | A | 1348 | 1284 | 4.81 | |||
12 | A | 1311 | 1249 | 5.64 | |||
13 | A | 1245 | 1186 | 14.70 | |||
14 | A | 1222 | 1165 | 15.85 | |||
15 | A | 1164 | 1109 | 60.06 | |||
16 | A | 1101 | 1049 | 19.25 | |||
17 | A | 1081 | 1030 | 31.49 | |||
18 | A | 1020 | 972 | 6.72 | |||
19 | A | 956 | 911 | 7.97 | |||
20 | A | 951 | 906 | 41.01 | |||
21 | A | 873 | 832 | 7.88 | |||
22 | A | 859 | 819 | 8.97 | |||
23 | A | 827 | 788 | 8.37 | |||
24 | A | 714 | 680 | 53.06 | |||
25 | A | 648 | 617 | 1.28 | |||
26 | A | 449 | 428 | 24.35 | |||
27 | A | 198 | 189 | 2.25 |
A | B | C |
---|---|---|
0.26817 | 0.25603 | 0.14001 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.966 | 2.128 | 0.157 |
C2 | 0.532 | 1.138 | 0.087 |
H3 | 2.296 | -0.204 | 0.039 |
C4 | 1.227 | -0.018 | 0.013 |
O5 | 0.451 | -1.156 | -0.137 |
H6 | -1.261 | 1.050 | -1.141 |
H7 | -1.610 | 1.321 | 0.583 |
C8 | -0.941 | 0.811 | -0.118 |
H9 | -1.581 | -1.299 | -0.500 |
H10 | -1.121 | -0.929 | 1.197 |
C11 | -0.918 | -0.713 | 0.139 |
H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0835 | 2.6873 | 2.1671 | 3.3372 | 2.7946 | 2.7335 | 2.3339 | 4.3204 | 3.8449 | 3.4086 | C2 | 1.0835 | 2.2166 | 1.3507 | 2.3061 | 2.1756 | 2.2069 | 1.5226 | 3.2786 | 2.8701 | 2.3513 | H3 | 2.6873 | 2.2166 | 1.0853 | 2.0831 | 3.9523 | 4.2283 | 3.3954 | 4.0644 | 3.6797 | 3.2548 | C4 | 2.1671 | 1.3507 | 1.0853 | 1.3850 | 2.9437 | 3.1885 | 2.3242 | 3.1285 | 2.7826 | 2.2575 | O5 | 3.3372 | 2.3061 | 2.0831 | 1.3850 | 2.9679 | 3.3015 | 2.4093 | 2.0694 | 2.0741 | 1.4650 | H6 | 2.7946 | 2.1756 | 3.9523 | 2.9437 | 2.9679 | 1.7791 | 1.0989 | 2.4559 | 3.0662 | 2.2056 | H7 | 2.7335 | 2.2069 | 4.2283 | 3.1885 | 3.3015 | 1.7791 | 1.0949 | 2.8344 | 2.3826 | 2.1931 | C8 | 2.3339 | 1.5226 | 3.3954 | 2.3242 | 2.4093 | 1.0989 | 1.0949 | 2.2376 | 2.1878 | 1.5449 | H9 | 4.3204 | 3.2786 | 4.0644 | 3.1285 | 2.0694 | 2.4559 | 2.8344 | 2.2376 | 1.7964 | 1.0922 | H10 | 3.8449 | 2.8701 | 3.6797 | 2.7826 | 2.0741 | 3.0662 | 2.3826 | 2.1878 | 1.7964 | 1.0983 | C11 | 3.4086 | 2.3513 | 3.2548 | 2.2575 | 1.4650 | 2.2056 | 2.1931 | 1.5449 | 1.0922 | 1.0983 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 125.452 | H1 | C2 | C8 | 126.333 | |
C2 | C4 | H3 | 130.672 | C2 | C4 | O5 | 114.897 | |
C2 | C8 | H6 | 111.145 | C2 | C8 | H7 | 113.949 | |
C2 | C8 | C11 | 100.082 | H3 | C4 | O5 | 114.426 | |
C4 | C2 | C8 | 107.826 | C4 | O5 | C11 | 104.728 | |
O5 | C11 | C8 | 106.321 | O5 | C11 | H9 | 107.144 | |
O5 | C11 | H10 | 107.156 | H6 | C8 | H7 | 108.381 | |
H6 | C8 | C11 | 111.970 | H7 | C8 | C11 | 111.216 | |
C8 | C11 | H9 | 115.022 | C8 | C11 | H10 | 110.590 | |
H9 | C11 | H10 | 110.185 |