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 | -304.392522 |
Energy at 298.15K | -304.397371 |
HF Energy | -303.505915 |
Nuclear repulsion energy | 216.209672 |
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 | 3338 | 3180 | 0.08 | |||
2 | A | 3224 | 3071 | 1.14 | |||
3 | A | 3212 | 3059 | 0.10 | |||
4 | A | 3136 | 2987 | 1.49 | |||
5 | A | 1956 | 1863 | 296.68 | |||
6 | A | 1774 | 1690 | 249.40 | |||
7 | A | 1440 | 1372 | 11.31 | |||
8 | A | 1417 | 1349 | 7.41 | |||
9 | A | 1285 | 1224 | 76.70 | |||
10 | A | 1203 | 1146 | 2.00 | |||
11 | A | 1113 | 1060 | 1.02 | |||
12 | A | 1026 | 977 | 173.68 | |||
13 | A | 1001 | 954 | 3.26 | |||
14 | A | 974 | 928 | 2.09 | |||
15 | A | 916 | 873 | 138.46 | |||
16 | A | 831 | 791 | 52.54 | |||
17 | A | 821 | 782 | 45.24 | |||
18 | A | 736 | 701 | 0.12 | |||
19 | A | 675 | 643 | 0.02 | |||
20 | A | 530 | 504 | 2.87 | |||
21 | A | 514 | 489 | 3.94 | |||
22 | A | 455 | 433 | 3.25 | |||
23 | A | 313 | 299 | 0.70 | |||
24 | A | 129 | 123 | 0.64 |
A | B | C |
---|---|---|
0.40136 | 0.09172 | 0.07576 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.277 | -0.151 | -0.000 |
H2 | -2.705 | -1.155 | -0.000 |
H3 | -2.934 | 0.719 | -0.001 |
O4 | 0.040 | -0.979 | 0.000 |
C5 | 1.055 | -0.003 | 0.000 |
O6 | 2.236 | -0.182 | -0.000 |
C7 | 0.051 | 1.157 | 0.000 |
H8 | 0.084 | 1.782 | -0.904 |
H9 | 0.084 | 1.782 | 0.905 |
C10 | -0.951 | 0.025 | 0.000 |
C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0915 | 1.0909 | 2.4598 | 3.3350 | 4.5124 | 2.6696 | 3.1825 | 3.1825 | 1.3368 | H2 | 1.0915 | 1.8884 | 2.7504 | 3.9327 | 5.0357 | 3.5971 | 4.1503 | 4.1501 | 2.1138 | H3 | 1.0909 | 1.8884 | 3.4245 | 4.0540 | 5.2478 | 3.0165 | 3.3248 | 3.3251 | 2.1005 | O4 | 2.4598 | 2.7504 | 3.4245 | 1.4084 | 2.3361 | 2.1360 | 2.9063 | 2.9057 | 1.4110 | C5 | 3.3350 | 3.9327 | 4.0540 | 1.4084 | 1.1942 | 1.5345 | 2.2248 | 2.2244 | 2.0068 | O6 | 4.5124 | 5.0357 | 5.2478 | 2.3361 | 1.1942 | 2.5629 | 3.0510 | 3.0510 | 3.1940 | C7 | 2.6696 | 3.5971 | 3.0165 | 2.1360 | 1.5345 | 2.5629 | 1.1001 | 1.1001 | 1.5117 | H8 | 3.1825 | 4.1503 | 3.3248 | 2.9063 | 2.2248 | 3.0510 | 1.1001 | 1.8089 | 2.2312 | H9 | 3.1825 | 4.1501 | 3.3251 | 2.9057 | 2.2244 | 3.0510 | 1.1001 | 1.8089 | 2.2309 | C10 | 1.3368 | 2.1138 | 2.1005 | 1.4110 | 2.0068 | 3.1940 | 1.5117 | 2.2312 | 2.2309 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | O4 | 127.045 | C1 | C10 | C7 | 139.106 | |
H2 | C1 | H3 | 119.828 | H2 | C1 | C10 | 120.697 | |
H3 | C1 | C10 | 119.475 | O4 | C5 | O6 | 127.500 | |
O4 | C5 | C7 | 92.972 | O4 | C10 | C7 | 93.849 | |
C5 | O4 | C10 | 90.762 | C5 | C7 | H8 | 114.214 | |
C5 | C7 | H9 | 114.188 | C5 | C7 | C10 | 82.417 | |
O6 | C5 | C7 | 139.528 | H8 | C7 | H9 | 110.600 | |
H8 | C7 | C10 | 116.478 | H9 | C7 | C10 | 116.451 |