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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -230.520021 |
Energy at 298.15K | -230.527172 |
HF Energy | -229.785084 |
Nuclear repulsion energy | 174.043213 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3292 | 3089 | 7.39 | |||
2 | A1 | 3071 | 2882 | 9.69 | |||
3 | A1 | 1750 | 1642 | 0.44 | |||
4 | A1 | 1596 | 1497 | 0.27 | |||
5 | A1 | 1449 | 1360 | 5.70 | |||
6 | A1 | 1159 | 1087 | 1.35 | |||
7 | A1 | 1030 | 967 | 9.13 | |||
8 | A1 | 955 | 896 | 16.13 | |||
9 | A1 | 771 | 723 | 7.83 | |||
10 | A2 | 3098 | 2907 | 0.00 | |||
11 | A2 | 1260 | 1182 | 0.00 | |||
12 | A2 | 1100 | 1033 | 0.00 | |||
13 | A2 | 943 | 885 | 0.00 | |||
14 | A2 | 380 | 357 | 0.00 | |||
15 | B1 | 3101 | 2910 | 97.69 | |||
16 | B1 | 1214 | 1140 | 2.31 | |||
17 | B1 | 1070 | 1004 | 20.19 | |||
18 | B1 | 691 | 648 | 33.19 | |||
19 | B1 | 82 | 77 | 9.01 | |||
20 | B2 | 3269 | 3067 | 1.97 | |||
21 | B2 | 3067 | 2878 | 116.18 | |||
22 | B2 | 1585 | 1487 | 3.09 | |||
23 | B2 | 1422 | 1334 | 1.02 | |||
24 | B2 | 1371 | 1287 | 0.50 | |||
25 | B2 | 1191 | 1117 | 106.10 | |||
26 | B2 | 960 | 901 | 0.20 | |||
27 | B2 | 827 | 776 | 2.00 |
A | B | C |
---|---|---|
0.26752 | 0.26355 | 0.13975 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.185 |
C2 | 0.000 | 1.171 | 0.374 |
C3 | 0.000 | 0.666 | -1.045 |
C4 | 0.000 | -0.666 | -1.045 |
C5 | 0.000 | -1.171 | 0.374 |
H6 | 0.887 | 1.781 | 0.598 |
H7 | -0.887 | 1.781 | 0.598 |
H8 | -0.887 | -1.781 | 0.598 |
H9 | 0.887 | -1.781 | 0.598 |
H10 | 0.000 | 1.320 | -1.911 |
H11 | 0.000 | -1.320 | -1.911 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4241 | 2.3275 | 2.3275 | 1.4241 | 2.0742 | 2.0742 | 2.0742 | 2.0742 | 3.3653 | 3.3653 | C2 | 1.4241 | 1.5069 | 2.3213 | 2.3418 | 1.0996 | 1.0996 | 3.0902 | 3.0902 | 2.2900 | 3.3801 | C3 | 2.3275 | 1.5069 | 1.3313 | 2.3213 | 2.1753 | 2.1753 | 3.0779 | 3.0779 | 1.0848 | 2.1657 | C4 | 2.3275 | 2.3213 | 1.3313 | 1.5069 | 3.0779 | 3.0779 | 2.1753 | 2.1753 | 2.1657 | 1.0848 | C5 | 1.4241 | 2.3418 | 2.3213 | 1.5069 | 3.0902 | 3.0902 | 1.0996 | 1.0996 | 3.3801 | 2.2900 | H6 | 2.0742 | 1.0996 | 2.1753 | 3.0779 | 3.0902 | 1.7742 | 3.9790 | 3.5616 | 2.7009 | 4.0860 | H7 | 2.0742 | 1.0996 | 2.1753 | 3.0779 | 3.0902 | 1.7742 | 3.5616 | 3.9790 | 2.7009 | 4.0860 | H8 | 2.0742 | 3.0902 | 3.0779 | 2.1753 | 1.0996 | 3.9790 | 3.5616 | 1.7742 | 4.0860 | 2.7009 | H9 | 2.0742 | 3.0902 | 3.0779 | 2.1753 | 1.0996 | 3.5616 | 3.9790 | 1.7742 | 4.0860 | 2.7009 | H10 | 3.3653 | 2.2900 | 1.0848 | 2.1657 | 3.3801 | 2.7009 | 2.7009 | 4.0860 | 4.0860 | 2.6393 | H11 | 3.3653 | 3.3801 | 2.1657 | 1.0848 | 2.2900 | 4.0860 | 4.0860 | 2.7009 | 2.7009 | 2.6393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 105.105 | O1 | C2 | H6 | 109.883 | |
O1 | C2 | H7 | 109.883 | O1 | C5 | C4 | 105.105 | |
O1 | C5 | H8 | 109.883 | O1 | C5 | H9 | 109.883 | |
C2 | O1 | C5 | 110.610 | C2 | C3 | C4 | 109.590 | |
C2 | C3 | H10 | 123.331 | C3 | C2 | H6 | 112.202 | |
C3 | C2 | H7 | 112.202 | C3 | C4 | C5 | 109.590 | |
C3 | C4 | H11 | 127.079 | C4 | C3 | H10 | 127.079 | |
C4 | C5 | H8 | 112.202 | C4 | C5 | H9 | 112.202 | |
C5 | C4 | H11 | 123.331 | H6 | C2 | H7 | 107.562 | |
H8 | C5 | H9 | 107.562 |