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 | -230.559575 |
Energy at 298.15K | -230.566706 |
HF Energy | -229.794948 |
Nuclear repulsion energy | 173.822097 |
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 | 3304 | 3110 | 9.57 | |||
2 | A1 | 3073 | 2893 | 10.67 | |||
3 | A1 | 1730 | 1628 | 0.15 | |||
4 | A1 | 1595 | 1501 | 0.12 | |||
5 | A1 | 1446 | 1361 | 9.06 | |||
6 | A1 | 1151 | 1083 | 0.78 | |||
7 | A1 | 1021 | 961 | 8.11 | |||
8 | A1 | 939 | 884 | 15.22 | |||
9 | A1 | 763 | 719 | 7.81 | |||
10 | A2 | 3099 | 2918 | 0.00 | |||
11 | A2 | 1253 | 1179 | 0.00 | |||
12 | A2 | 1094 | 1030 | 0.00 | |||
13 | A2 | 943 | 888 | 0.00 | |||
14 | A2 | 375 | 353 | 0.00 | |||
15 | B1 | 3102 | 2920 | 114.16 | |||
16 | B1 | 1204 | 1134 | 2.22 | |||
17 | B1 | 1067 | 1004 | 20.93 | |||
18 | B1 | 690 | 649 | 26.79 | |||
19 | B1 | 77 | 72 | 8.15 | |||
20 | B2 | 3280 | 3087 | 3.16 | |||
21 | B2 | 3066 | 2887 | 141.24 | |||
22 | B2 | 1583 | 1490 | 7.67 | |||
23 | B2 | 1419 | 1336 | 0.52 | |||
24 | B2 | 1366 | 1286 | 0.30 | |||
25 | B2 | 1169 | 1100 | 104.32 | |||
26 | B2 | 953 | 898 | 0.64 | |||
27 | B2 | 818 | 770 | 2.39 |
A | B | C |
---|---|---|
0.26655 | 0.26296 | 0.13928 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.190 |
C2 | 0.000 | 1.175 | 0.371 |
C3 | 0.000 | 0.667 | -1.045 |
C4 | 0.000 | -0.667 | -1.045 |
C5 | 0.000 | -1.175 | 0.371 |
H6 | 0.885 | 1.781 | 0.597 |
H7 | -0.885 | 1.781 | 0.597 |
H8 | -0.885 | -1.781 | 0.597 |
H9 | 0.885 | -1.781 | 0.597 |
H10 | 0.000 | 1.316 | -1.909 |
H11 | 0.000 | -1.316 | -1.909 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4323 | 2.3330 | 2.3330 | 1.4323 | 2.0751 | 2.0751 | 2.0751 | 2.0751 | 3.3674 | 3.3674 | C2 | 1.4323 | 1.5047 | 2.3237 | 2.3498 | 1.0961 | 1.0961 | 3.0936 | 3.0936 | 2.2849 | 3.3770 | C3 | 2.3330 | 1.5047 | 1.3344 | 2.3237 | 2.1728 | 2.1728 | 3.0779 | 3.0779 | 1.0804 | 2.1630 | C4 | 2.3330 | 2.3237 | 1.3344 | 1.5047 | 3.0779 | 3.0779 | 2.1728 | 2.1728 | 2.1630 | 1.0804 | C5 | 1.4323 | 2.3498 | 2.3237 | 1.5047 | 3.0936 | 3.0936 | 1.0961 | 1.0961 | 3.3770 | 2.2849 | H6 | 2.0751 | 1.0961 | 2.1728 | 3.0779 | 3.0936 | 1.7699 | 3.9771 | 3.5616 | 2.6986 | 4.0810 | H7 | 2.0751 | 1.0961 | 2.1728 | 3.0779 | 3.0936 | 1.7699 | 3.5616 | 3.9771 | 2.6986 | 4.0810 | H8 | 2.0751 | 3.0936 | 3.0779 | 2.1728 | 1.0961 | 3.9771 | 3.5616 | 1.7699 | 4.0810 | 2.6986 | H9 | 2.0751 | 3.0936 | 3.0779 | 2.1728 | 1.0961 | 3.5616 | 3.9771 | 1.7699 | 4.0810 | 2.6986 | H10 | 3.3674 | 2.2849 | 1.0804 | 2.1630 | 3.3770 | 2.6986 | 2.6986 | 4.0810 | 4.0810 | 2.6314 | H11 | 3.3674 | 3.3770 | 2.1630 | 1.0804 | 2.2849 | 4.0810 | 4.0810 | 2.6986 | 2.6986 | 2.6314 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 105.168 | O1 | C2 | H6 | 109.603 | |
O1 | C2 | H7 | 109.603 | O1 | C5 | C4 | 105.168 | |
O1 | C5 | H8 | 109.603 | O1 | C5 | H9 | 109.603 | |
C2 | O1 | C5 | 110.229 | C2 | C3 | C4 | 109.718 | |
C2 | C3 | H10 | 123.397 | C3 | C2 | H6 | 112.375 | |
C3 | C2 | H7 | 112.375 | C3 | C4 | C5 | 109.718 | |
C3 | C4 | H11 | 126.886 | C4 | C3 | H10 | 126.886 | |
C4 | C5 | H8 | 112.375 | C4 | C5 | H9 | 112.375 | |
C5 | C4 | H11 | 123.397 | H6 | C2 | H7 | 107.682 | |
H8 | C5 | H9 | 107.682 |