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 | -230.197913 |
Energy at 298.15K | -230.205056 |
HF Energy | -229.682328 |
Nuclear repulsion energy | 170.443398 |
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 | 3222 | 3092 | 11.59 | |||
2 | A1 | 3025 | 2902 | 9.95 | |||
3 | A1 | 1689 | 1621 | 0.40 | |||
4 | A1 | 1583 | 1518 | 0.16 | |||
5 | A1 | 1393 | 1337 | 0.37 | |||
6 | A1 | 1160 | 1113 | 1.11 | |||
7 | A1 | 992 | 952 | 6.56 | |||
8 | A1 | 852 | 817 | 8.74 | |||
9 | A1 | 742 | 712 | 8.54 | |||
10 | A2 | 3056 | 2932 | 0.00 | |||
11 | A2 | 1203 | 1154 | 0.00 | |||
12 | A2 | 1096 | 1052 | 0.00 | |||
13 | A2 | 922 | 885 | 0.00 | |||
14 | A2 | 386 | 370 | 0.00 | |||
15 | B1 | 3060 | 2936 | 91.77 | |||
16 | B1 | 1163 | 1116 | 5.38 | |||
17 | B1 | 1058 | 1015 | 17.35 | |||
18 | B1 | 686 | 658 | 37.81 | |||
19 | B1 | 121 | 116 | 14.57 | |||
20 | B2 | 3193 | 3064 | 3.75 | |||
21 | B2 | 3021 | 2898 | 92.05 | |||
22 | B2 | 1575 | 1512 | 1.44 | |||
23 | B2 | 1386 | 1330 | 3.13 | |||
24 | B2 | 1358 | 1303 | 2.01 | |||
25 | B2 | 1069 | 1025 | 72.58 | |||
26 | B2 | 933 | 895 | 3.09 | |||
27 | B2 | 805 | 772 | 3.38 |
A | B | C |
---|---|---|
0.25444 | 0.25429 | 0.13372 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.222 |
C2 | 0.000 | 1.214 | 0.366 |
C3 | 0.000 | 0.674 | -1.059 |
C4 | 0.000 | -0.674 | -1.059 |
C5 | 0.000 | -1.214 | 0.366 |
H6 | 0.897 | 1.812 | 0.602 |
H7 | -0.897 | 1.812 | 0.602 |
H8 | -0.897 | -1.812 | 0.602 |
H9 | 0.897 | -1.812 | 0.602 |
H10 | 0.000 | 1.323 | -1.935 |
H11 | 0.000 | -1.323 | -1.935 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4853 | 2.3787 | 2.3787 | 1.4853 | 2.1143 | 2.1143 | 2.1143 | 2.1143 | 3.4234 | 3.4234 | C2 | 1.4853 | 1.5243 | 2.3662 | 2.4282 | 1.1029 | 1.1029 | 3.1646 | 3.1646 | 2.3044 | 3.4257 | C3 | 2.3787 | 1.5243 | 1.3488 | 2.3662 | 2.2039 | 2.2039 | 3.1216 | 3.1216 | 1.0902 | 2.1812 | C4 | 2.3787 | 2.3662 | 1.3488 | 1.5243 | 3.1216 | 3.1216 | 2.2039 | 2.2039 | 2.1812 | 1.0902 | C5 | 1.4853 | 2.4282 | 2.3662 | 1.5243 | 3.1646 | 3.1646 | 1.1029 | 1.1029 | 3.4257 | 2.3044 | H6 | 2.1143 | 1.1029 | 2.2039 | 3.1216 | 3.1646 | 1.7932 | 4.0427 | 3.6233 | 2.7353 | 4.1315 | H7 | 2.1143 | 1.1029 | 2.2039 | 3.1216 | 3.1646 | 1.7932 | 3.6233 | 4.0427 | 2.7353 | 4.1315 | H8 | 2.1143 | 3.1646 | 3.1216 | 2.2039 | 1.1029 | 4.0427 | 3.6233 | 1.7932 | 4.1315 | 2.7353 | H9 | 2.1143 | 3.1646 | 3.1216 | 2.2039 | 1.1029 | 3.6233 | 4.0427 | 1.7932 | 4.1315 | 2.7353 | H10 | 3.4234 | 2.3044 | 1.0902 | 2.1812 | 3.4257 | 2.7353 | 2.7353 | 4.1315 | 4.1315 | 2.6460 | H11 | 3.4234 | 3.4257 | 2.1812 | 1.0902 | 2.3044 | 4.1315 | 4.1315 | 2.7353 | 2.7353 | 2.6460 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 104.435 | O1 | C2 | H6 | 108.649 | |
O1 | C2 | H7 | 108.649 | O1 | C5 | C4 | 104.435 | |
O1 | C5 | H8 | 108.649 | O1 | C5 | H9 | 108.649 | |
C2 | O1 | C5 | 109.658 | C2 | C3 | C4 | 110.736 | |
C2 | C3 | H10 | 122.755 | C3 | C2 | H6 | 113.059 | |
C3 | C2 | H7 | 113.059 | C3 | C4 | C5 | 110.736 | |
C3 | C4 | H11 | 126.510 | C4 | C3 | H10 | 126.510 | |
C4 | C5 | H8 | 113.059 | C4 | C5 | H9 | 113.059 | |
C5 | C4 | H11 | 122.755 | H6 | C2 | H7 | 108.762 | |
H8 | C5 | H9 | 108.762 |