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 | -304.697105 |
Energy at 298.15K | -304.701960 |
HF Energy | -303.608228 |
Nuclear repulsion energy | 217.627244 |
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 | 3322 | 3161 | 0.02 | |||
2 | A | 3216 | 3060 | 1.67 | |||
3 | A | 3207 | 3051 | 0.09 | |||
4 | A | 3137 | 2985 | 1.10 | |||
5 | A | 1936 | 1842 | 314.21 | |||
6 | A | 1762 | 1677 | 286.56 | |||
7 | A | 1456 | 1386 | 11.30 | |||
8 | A | 1430 | 1361 | 5.33 | |||
9 | A | 1272 | 1211 | 72.12 | |||
10 | A | 1212 | 1154 | 0.42 | |||
11 | A | 1129 | 1075 | 1.33 | |||
12 | A | 1024 | 974 | 165.41 | |||
13 | A | 998 | 950 | 2.27 | |||
14 | A | 985 | 937 | 1.23 | |||
15 | A | 910 | 866 | 156.76 | |||
16 | A | 845 | 804 | 56.99 | |||
17 | A | 824 | 784 | 46.51 | |||
18 | A | 742 | 706 | 0.35 | |||
19 | A | 673 | 640 | 0.02 | |||
20 | A | 531 | 506 | 2.62 | |||
21 | A | 515 | 490 | 4.99 | |||
22 | A | 456 | 433 | 4.14 | |||
23 | A | 317 | 302 | 0.79 | |||
24 | A | 127 | 121 | 0.67 |
A | B | C |
---|---|---|
0.40683 | 0.09289 | 0.07673 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.260 | -0.152 | -0.000 |
H2 | -2.677 | -1.146 | -0.000 |
H3 | -2.919 | 0.699 | 0.000 |
O4 | 0.038 | -0.973 | -0.000 |
C5 | 1.047 | -0.004 | 0.000 |
O6 | 2.222 | -0.183 | -0.000 |
C7 | 0.053 | 1.149 | 0.000 |
H8 | 0.090 | 1.767 | -0.893 |
H9 | 0.090 | 1.767 | 0.893 |
C10 | -0.951 | 0.034 | 0.000 |
C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0782 | 1.0773 | 2.4405 | 3.3100 | 4.4819 | 2.6539 | 3.1625 | 3.1625 | 1.3219 | H2 | 1.0782 | 1.8616 | 2.7214 | 3.8956 | 4.9932 | 3.5673 | 4.1160 | 4.1160 | 2.0914 | H3 | 1.0773 | 1.8616 | 3.3980 | 4.0281 | 5.2165 | 3.0062 | 3.3153 | 3.3153 | 2.0776 | O4 | 2.4405 | 2.7214 | 3.3980 | 1.3988 | 2.3220 | 2.1227 | 2.8824 | 2.8824 | 1.4122 | C5 | 3.3100 | 3.8956 | 4.0281 | 1.3988 | 1.1887 | 1.5224 | 2.2020 | 2.2020 | 1.9983 | O6 | 4.4819 | 4.9932 | 5.2165 | 2.3220 | 1.1887 | 2.5457 | 3.0243 | 3.0243 | 3.1805 | C7 | 2.6539 | 3.5673 | 3.0062 | 2.1227 | 1.5224 | 2.5457 | 1.0861 | 1.0861 | 1.5006 | H8 | 3.1625 | 4.1160 | 3.3153 | 2.8824 | 2.2020 | 3.0243 | 1.0861 | 1.7854 | 2.2097 | H9 | 3.1625 | 4.1160 | 3.3153 | 2.8824 | 2.2020 | 3.0243 | 1.0861 | 1.7854 | 2.2097 | C10 | 1.3219 | 2.0914 | 2.0776 | 1.4122 | 1.9983 | 3.1805 | 1.5006 | 2.2097 | 2.2097 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | O4 | 126.377 | C1 | C10 | C7 | 140.109 | |
H2 | C1 | H3 | 119.462 | H2 | C1 | C10 | 120.898 | |
H3 | C1 | C10 | 119.639 | O4 | C5 | O6 | 127.452 | |
O4 | C5 | C7 | 93.114 | O4 | C10 | C7 | 93.514 | |
C5 | O4 | C10 | 90.617 | C5 | C7 | H8 | 114.117 | |
C5 | C7 | H9 | 114.116 | C5 | C7 | C10 | 82.755 | |
O6 | C5 | C7 | 139.434 | H8 | C7 | H9 | 110.553 | |
H8 | C7 | C10 | 116.439 | H9 | C7 | C10 | 116.438 |