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 | -304.371832 |
Energy at 298.15K | -304.376666 |
HF Energy | -303.489434 |
Nuclear repulsion energy | 216.767237 |
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 | 3382 | 3167 | 0.32 | |||
2 | A | 3272 | 3064 | 0.90 | |||
3 | A | 3246 | 3040 | 0.30 | |||
4 | A | 3176 | 2974 | 1.38 | |||
5 | A | 1957 | 1833 | 273.52 | |||
6 | A | 1793 | 1680 | 230.77 | |||
7 | A | 1501 | 1405 | 10.21 | |||
8 | A | 1460 | 1367 | 3.71 | |||
9 | A | 1295 | 1213 | 79.25 | |||
10 | A | 1245 | 1166 | 0.51 | |||
11 | A | 1139 | 1066 | 0.85 | |||
12 | A | 1045 | 979 | 179.39 | |||
13 | A | 1005 | 942 | 3.85 | |||
14 | A | 1001 | 937 | 2.37 | |||
15 | A | 923 | 864 | 124.59 | |||
16 | A | 832 | 779 | 43.30 | |||
17 | A | 823 | 771 | 58.12 | |||
18 | A | 747 | 700 | 0.07 | |||
19 | A | 673 | 631 | 0.08 | |||
20 | A | 530 | 496 | 3.29 | |||
21 | A | 511 | 479 | 4.05 | |||
22 | A | 442 | 414 | 2.52 | |||
23 | A | 316 | 296 | 0.71 | |||
24 | A | 124 | 117 | 0.73 |
A | B | C |
---|---|---|
0.40470 | 0.09209 | 0.07611 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.269 | -0.150 | -0.000 |
H2 | -2.688 | -1.143 | -0.000 |
H3 | -2.928 | 0.703 | -0.001 |
O4 | 0.037 | -0.980 | 0.000 |
C5 | 1.050 | -0.004 | 0.000 |
O6 | 2.235 | -0.180 | -0.000 |
C7 | 0.051 | 1.150 | 0.000 |
H8 | 0.088 | 1.771 | -0.893 |
H9 | 0.088 | 1.771 | 0.893 |
C10 | -0.955 | 0.033 | 0.000 |
C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0782 | 1.0777 | 2.4504 | 3.3212 | 4.5034 | 2.6592 | 3.1685 | 3.1684 | 1.3267 | H2 | 1.0782 | 1.8611 | 2.7300 | 3.9073 | 5.0163 | 3.5725 | 4.1225 | 4.1223 | 2.0948 | H3 | 1.0777 | 1.8611 | 3.4091 | 4.0400 | 5.2378 | 3.0128 | 3.3218 | 3.3220 | 2.0841 | O4 | 2.4504 | 2.7300 | 3.4091 | 1.4061 | 2.3389 | 2.1301 | 2.8927 | 2.8923 | 1.4173 | C5 | 3.3212 | 3.9073 | 4.0400 | 1.4061 | 1.1982 | 1.5262 | 2.2077 | 2.2073 | 2.0044 | O6 | 4.5034 | 5.0163 | 5.2378 | 2.3389 | 1.1982 | 2.5567 | 3.0351 | 3.0351 | 3.1964 | C7 | 2.6592 | 3.5725 | 3.0128 | 2.1301 | 1.5262 | 2.5567 | 1.0882 | 1.0882 | 1.5033 | H8 | 3.1685 | 4.1225 | 3.3218 | 2.8927 | 2.2077 | 3.0351 | 1.0882 | 1.7862 | 2.2147 | H9 | 3.1684 | 4.1223 | 3.3220 | 2.8923 | 2.2073 | 3.0351 | 1.0882 | 1.7862 | 2.2145 | C10 | 1.3267 | 2.0948 | 2.0841 | 1.4173 | 2.0044 | 3.1964 | 1.5033 | 2.2147 | 2.2145 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | O4 | 126.475 | C1 | C10 | C7 | 139.909 | |
H2 | C1 | H3 | 119.361 | H2 | C1 | C10 | 120.819 | |
H3 | C1 | C10 | 119.820 | O4 | C5 | O6 | 127.634 | |
O4 | C5 | C7 | 93.085 | O4 | C10 | C7 | 93.617 | |
C5 | O4 | C10 | 90.453 | C5 | C7 | H8 | 114.179 | |
C5 | C7 | H9 | 114.152 | C5 | C7 | C10 | 82.845 | |
O6 | C5 | C7 | 139.281 | H8 | C7 | H9 | 110.317 | |
H8 | C7 | C10 | 116.526 | H9 | C7 | C10 | 116.499 |