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 | -228.946091 |
Energy at 298.15K | -228.953348 |
Nuclear repulsion energy | 171.680008 |
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 | 3317 | 3099 | 5.71 | |||
2 | A1 | 3119 | 2914 | 11.22 | |||
3 | A1 | 1748 | 1633 | 0.75 | |||
4 | A1 | 1645 | 1537 | 0.04 | |||
5 | A1 | 1431 | 1337 | 0.18 | |||
6 | A1 | 1200 | 1121 | 1.38 | |||
7 | A1 | 980 | 916 | 7.90 | |||
8 | A1 | 896 | 837 | 10.84 | |||
9 | A1 | 757 | 707 | 6.68 | |||
10 | A2 | 3144 | 2937 | 0.00 | |||
11 | A2 | 1261 | 1178 | 0.00 | |||
12 | A2 | 1132 | 1058 | 0.00 | |||
13 | A2 | 1008 | 941 | 0.00 | |||
14 | A2 | 400 | 374 | 0.00 | |||
15 | B1 | 3149 | 2942 | 87.88 | |||
16 | B1 | 1224 | 1143 | 7.92 | |||
17 | B1 | 1081 | 1011 | 19.25 | |||
18 | B1 | 731 | 683 | 42.08 | |||
19 | B1 | 123 | 115 | 12.21 | |||
20 | B2 | 3287 | 3071 | 1.31 | |||
21 | B2 | 3113 | 2908 | 90.35 | |||
22 | B2 | 1633 | 1526 | 3.53 | |||
23 | B2 | 1422 | 1328 | 4.36 | |||
24 | B2 | 1388 | 1296 | 0.96 | |||
25 | B2 | 1117 | 1044 | 77.27 | |||
26 | B2 | 914 | 854 | 0.10 | |||
27 | B2 | 840 | 785 | 1.81 |
A | B | C |
---|---|---|
0.25977 | 0.25584 | 0.13551 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.221 |
C2 | 0.000 | 1.201 | 0.370 |
C3 | 0.000 | 0.664 | -1.057 |
C4 | 0.000 | -0.664 | -1.057 |
C5 | 0.000 | -1.201 | 0.370 |
H6 | 0.890 | 1.799 | 0.582 |
H7 | -0.890 | 1.799 | 0.582 |
H8 | -0.890 | -1.799 | 0.582 |
H9 | 0.890 | -1.799 | 0.582 |
H10 | 0.000 | 1.310 | -1.921 |
H11 | 0.000 | -1.310 | -1.921 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4722 | 2.3725 | 2.3725 | 1.4722 | 2.1058 | 2.1058 | 2.1058 | 2.1058 | 3.4035 | 3.4035 | C2 | 1.4722 | 1.5247 | 2.3481 | 2.4026 | 1.0925 | 1.0925 | 3.1362 | 3.1362 | 2.2929 | 3.3988 | C3 | 2.3725 | 1.5247 | 1.3272 | 2.3481 | 2.1832 | 2.1832 | 3.0887 | 3.0887 | 1.0787 | 2.1542 | C4 | 2.3725 | 2.3481 | 1.3272 | 1.5247 | 3.0887 | 3.0887 | 2.1832 | 2.1832 | 2.1542 | 1.0787 | C5 | 1.4722 | 2.4026 | 2.3481 | 1.5247 | 3.1362 | 3.1362 | 1.0925 | 1.0925 | 3.3988 | 2.2929 | H6 | 2.1058 | 1.0925 | 2.1832 | 3.0887 | 3.1362 | 1.7796 | 4.0131 | 3.5970 | 2.7007 | 4.0887 | H7 | 2.1058 | 1.0925 | 2.1832 | 3.0887 | 3.1362 | 1.7796 | 3.5970 | 4.0131 | 2.7007 | 4.0887 | H8 | 2.1058 | 3.1362 | 3.0887 | 2.1832 | 1.0925 | 4.0131 | 3.5970 | 1.7796 | 4.0887 | 2.7007 | H9 | 2.1058 | 3.1362 | 3.0887 | 2.1832 | 1.0925 | 3.5970 | 4.0131 | 1.7796 | 4.0887 | 2.7007 | H10 | 3.4035 | 2.2929 | 1.0787 | 2.1542 | 3.3988 | 2.7007 | 2.7007 | 4.0887 | 4.0887 | 2.6199 | H11 | 3.4035 | 3.3988 | 2.1542 | 1.0787 | 2.2929 | 4.0887 | 4.0887 | 2.7007 | 2.7007 | 2.6199 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 104.664 | O1 | C2 | H6 | 109.493 | |
O1 | C2 | H7 | 109.493 | O1 | C5 | C4 | 104.664 | |
O1 | C5 | H8 | 109.493 | O1 | C5 | H9 | 109.493 | |
C2 | O1 | C5 | 109.371 | C2 | C3 | C4 | 110.651 | |
C2 | C3 | H10 | 122.535 | C3 | C2 | H6 | 112.006 | |
C3 | C2 | H7 | 112.006 | C3 | C4 | C5 | 110.651 | |
C3 | C4 | H11 | 126.814 | C4 | C3 | H10 | 126.814 | |
C4 | C5 | H8 | 112.006 | C4 | C5 | H9 | 112.006 | |
C5 | C4 | H11 | 122.535 | H6 | C2 | H7 | 109.072 | |
H8 | C5 | H9 | 109.072 |