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 | -35.873345 |
Energy at 298.15K | -35.879473 |
HF Energy | -35.525169 |
Nuclear repulsion energy | 64.026249 |
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 | 3671 | 3547 | 5.95 | |||
2 | A | 3251 | 3141 | 47.83 | |||
3 | A | 3182 | 3075 | 11.02 | |||
4 | A | 3143 | 3037 | 25.08 | |||
5 | A | 3096 | 2992 | 67.35 | |||
6 | A | 3024 | 2923 | 80.43 | |||
7 | A | 1666 | 1610 | 0.53 | |||
8 | A | 1538 | 1486 | 1.04 | |||
9 | A | 1483 | 1433 | 13.11 | |||
10 | A | 1424 | 1376 | 6.54 | |||
11 | A | 1321 | 1277 | 0.07 | |||
12 | A | 1273 | 1230 | 15.76 | |||
13 | A | 1213 | 1172 | 44.65 | |||
14 | A | 1161 | 1122 | 17.88 | |||
15 | A | 1021 | 986 | 38.21 | |||
16 | A | 977 | 944 | 22.71 | |||
17 | A | 962 | 930 | 66.64 | |||
18 | A | 908 | 878 | 6.57 | |||
19 | A | 891 | 861 | 54.46 | |||
20 | A | 651 | 629 | 6.30 | |||
21 | A | 431 | 416 | 4.01 | |||
22 | A | 329 | 318 | 16.33 | |||
23 | A | 257 | 248 | 185.33 | |||
24 | A | 103 | 99 | 2.19 |
A | B | C |
---|---|---|
0.83199 | 0.13617 | 0.13143 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.590 | 0.493 | 0.309 |
C2 | -0.680 | -0.362 | 0.303 |
C3 | -1.880 | 0.069 | -0.247 |
O4 | 1.661 | -0.324 | -0.359 |
H5 | 0.429 | 1.442 | -0.247 |
H6 | 0.905 | 0.728 | 1.352 |
H7 | -0.599 | -1.358 | 0.769 |
H8 | -2.777 | -0.570 | -0.222 |
H9 | -1.973 | 1.052 | -0.734 |
H10 | 2.544 | 0.102 | -0.235 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5319 | 2.5676 | 1.5039 | 1.1119 | 1.1141 | 2.2476 | 3.5715 | 2.8232 | 2.0659 | C2 | 1.5319 | 1.3887 | 2.4333 | 2.1884 | 2.1911 | 1.1019 | 2.1720 | 2.1790 | 3.3021 | C3 | 2.5676 | 1.3887 | 3.5645 | 2.6863 | 3.2785 | 2.1700 | 1.1019 | 1.1014 | 4.4245 | O4 | 1.5039 | 2.4333 | 3.5645 | 2.1567 | 2.1462 | 2.7286 | 4.4472 | 3.9039 | 0.9889 | H5 | 1.1119 | 2.1884 | 2.6863 | 2.1567 | 1.8155 | 3.1508 | 3.7854 | 2.4810 | 2.5043 | H6 | 1.1141 | 2.1911 | 3.2785 | 2.1462 | 1.8155 | 2.6363 | 4.2099 | 3.5691 | 2.3661 | H7 | 2.2476 | 1.1019 | 2.1700 | 2.7286 | 3.1508 | 2.6363 | 2.5198 | 3.1552 | 3.6081 | H8 | 3.5715 | 2.1720 | 1.1019 | 4.4472 | 3.7854 | 4.2099 | 2.5198 | 1.8820 | 5.3641 | H9 | 2.8232 | 2.1790 | 1.1014 | 3.9039 | 2.4810 | 3.5691 | 3.1552 | 1.8820 | 4.6429 | H10 | 2.0659 | 3.3021 | 4.4245 | 0.9889 | 2.5043 | 2.3661 | 3.6081 | 5.3641 | 4.6429 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.006 | C1 | C2 | H7 | 116.210 | |
C1 | O4 | H10 | 110.226 | C2 | C1 | O4 | 106.552 | |
C2 | C1 | H5 | 110.741 | C2 | C1 | H6 | 110.816 | |
C2 | C3 | H8 | 120.974 | C2 | C3 | H9 | 121.680 | |
C3 | C2 | H7 | 120.784 | O4 | C1 | H5 | 110.176 | |
O4 | C1 | H6 | 109.218 | H5 | C1 | H6 | 109.298 | |
H8 | C3 | H9 | 117.343 |