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 | -230.565456 |
Energy at 298.15K | -230.572529 |
HF Energy | -229.801909 |
Nuclear repulsion energy | 173.751943 |
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 | 3308 | 3117 | 8.10 | |||
2 | A1 | 3091 | 2913 | 5.68 | |||
3 | A1 | 1731 | 1631 | 0.05 | |||
4 | A1 | 1585 | 1494 | 0.80 | |||
5 | A1 | 1442 | 1359 | 8.06 | |||
6 | A1 | 1150 | 1084 | 0.75 | |||
7 | A1 | 1022 | 963 | 9.64 | |||
8 | A1 | 938 | 884 | 20.79 | |||
9 | A1 | 762 | 718 | 6.98 | |||
10 | A2 | 3124 | 2944 | 0.00 | |||
11 | A2 | 1248 | 1176 | 0.00 | |||
12 | A2 | 1091 | 1028 | 0.00 | |||
13 | A2 | 940 | 886 | 0.00 | |||
14 | A2 | 379 | 357 | 0.00 | |||
15 | B1 | 3126 | 2946 | 76.71 | |||
16 | B1 | 1202 | 1133 | 1.75 | |||
17 | B1 | 1062 | 1001 | 25.35 | |||
18 | B1 | 682 | 643 | 42.61 | |||
19 | B1 | 44 | 42 | 12.29 | |||
20 | B2 | 3284 | 3094 | 3.37 | |||
21 | B2 | 3087 | 2909 | 126.91 | |||
22 | B2 | 1577 | 1486 | 2.72 | |||
23 | B2 | 1421 | 1339 | 1.96 | |||
24 | B2 | 1370 | 1291 | 0.05 | |||
25 | B2 | 1173 | 1105 | 107.05 | |||
26 | B2 | 955 | 900 | 0.26 | |||
27 | B2 | 820 | 772 | 1.81 |
A | B | C |
---|---|---|
0.26589 | 0.26312 | 0.13917 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.189 |
C2 | 0.000 | 1.178 | 0.370 |
C3 | 0.000 | 0.667 | -1.045 |
C4 | 0.000 | -0.667 | -1.045 |
C5 | 0.000 | -1.178 | 0.370 |
H6 | 0.886 | 1.777 | 0.601 |
H7 | -0.886 | 1.777 | 0.601 |
H8 | -0.886 | -1.777 | 0.601 |
H9 | 0.886 | -1.777 | 0.601 |
H10 | 0.000 | 1.314 | -1.910 |
H11 | 0.000 | -1.314 | -1.910 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4348 | 2.3316 | 2.3316 | 1.4348 | 2.0715 | 2.0715 | 2.0715 | 2.0715 | 3.3665 | 3.3665 | C2 | 1.4348 | 1.5050 | 2.3261 | 2.3568 | 1.0944 | 1.0944 | 3.0945 | 3.0945 | 2.2848 | 3.3787 | C3 | 2.3316 | 1.5050 | 1.3347 | 2.3261 | 2.1742 | 2.1742 | 3.0776 | 3.0776 | 1.0804 | 2.1623 | C4 | 2.3316 | 2.3261 | 1.3347 | 1.5050 | 3.0776 | 3.0776 | 2.1742 | 2.1742 | 2.1623 | 1.0804 | C5 | 1.4348 | 2.3568 | 2.3261 | 1.5050 | 3.0945 | 3.0945 | 1.0944 | 1.0944 | 3.3787 | 2.2848 | H6 | 2.0715 | 1.0944 | 2.1742 | 3.0776 | 3.0945 | 1.7730 | 3.9724 | 3.5548 | 2.7030 | 4.0805 | H7 | 2.0715 | 1.0944 | 2.1742 | 3.0776 | 3.0945 | 1.7730 | 3.5548 | 3.9724 | 2.7030 | 4.0805 | H8 | 2.0715 | 3.0945 | 3.0776 | 2.1742 | 1.0944 | 3.9724 | 3.5548 | 1.7730 | 4.0805 | 2.7030 | H9 | 2.0715 | 3.0945 | 3.0776 | 2.1742 | 1.0944 | 3.5548 | 3.9724 | 1.7730 | 4.0805 | 2.7030 | H10 | 3.3665 | 2.2848 | 1.0804 | 2.1623 | 3.3787 | 2.7030 | 2.7030 | 4.0805 | 4.0805 | 2.6286 | H11 | 3.3665 | 3.3787 | 2.1623 | 1.0804 | 2.2848 | 4.0805 | 4.0805 | 2.7030 | 2.7030 | 2.6286 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 104.932 | O1 | C2 | H6 | 109.237 | |
O1 | C2 | H7 | 109.237 | O1 | C5 | C4 | 104.932 | |
O1 | C5 | H8 | 109.237 | O1 | C5 | H9 | 109.237 | |
C2 | O1 | C5 | 110.433 | C2 | C3 | C4 | 109.851 | |
C2 | C3 | H10 | 123.362 | C3 | C2 | H6 | 112.571 | |
C3 | C2 | H7 | 112.571 | C3 | C4 | C5 | 109.851 | |
C3 | C4 | H11 | 126.787 | C4 | C3 | H10 | 126.787 | |
C4 | C5 | H8 | 112.571 | C4 | C5 | H9 | 112.571 | |
C5 | C4 | H11 | 123.362 | H6 | C2 | H7 | 108.193 | |
H8 | C5 | H9 | 108.193 |