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 | -341.445839 |
Energy at 298.15K | |
HF Energy | -340.524891 |
Nuclear repulsion energy | 245.235018 |
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 | 3103 | 2937 | 47.09 | |||
2 | A1 | 2003 | 1896 | 604.47 | |||
3 | A1 | 1606 | 1520 | 3.57 | |||
4 | A1 | 1442 | 1364 | 2.55 | |||
5 | A1 | 1266 | 1198 | 243.20 | |||
6 | A1 | 989 | 936 | 14.23 | |||
7 | A1 | 854 | 808 | 39.42 | |||
8 | A1 | 738 | 699 | 0.68 | |||
9 | A2 | 3134 | 2966 | 0.00 | |||
10 | A2 | 1283 | 1214 | 0.00 | |||
11 | A2 | 1204 | 1139 | 0.00 | |||
12 | A2 | 194i | 184i | 0.00 | |||
13 | B1 | 3154 | 2985 | 44.58 | |||
14 | B1 | 1298 | 1229 | 1.23 | |||
15 | B1 | 886 | 839 | 1.33 | |||
16 | B1 | 769 | 728 | 29.84 | |||
17 | B1 | 130 | 123 | 2.42 | |||
18 | B2 | 3096 | 2931 | 23.84 | |||
19 | B2 | 1592 | 1507 | 2.22 | |||
20 | B2 | 1451 | 1373 | 17.05 | |||
21 | B2 | 1252 | 1185 | 16.96 | |||
22 | B2 | 1098 | 1040 | 311.84 | |||
23 | B2 | 768 | 727 | 0.21 | |||
24 | B2 | 515 | 488 | 0.04 |
A | B | C |
---|---|---|
0.26211 | 0.12802 | 0.08891 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.867 |
O2 | 0.000 | 0.000 | 2.054 |
O3 | 0.000 | 1.132 | 0.057 |
O4 | 0.000 | -1.132 | 0.057 |
C5 | 0.000 | 0.774 | -1.288 |
C6 | 0.000 | -0.774 | -1.288 |
H7 | -0.890 | 1.190 | -1.773 |
H8 | 0.890 | 1.190 | -1.773 |
H9 | 0.890 | -1.190 | -1.773 |
H10 | -0.890 | -1.190 | -1.773 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1868 | 1.3919 | 1.3919 | 2.2895 | 2.2895 | 3.0297 | 3.0297 | 3.0297 | 3.0297 | O2 | 1.1868 | 2.2950 | 2.2950 | 3.4299 | 3.4299 | 4.1053 | 4.1053 | 4.1053 | 4.1053 | O3 | 1.3919 | 2.2950 | 2.2647 | 1.3919 | 2.3335 | 2.0363 | 2.0363 | 3.0884 | 3.0884 | O4 | 1.3919 | 2.2950 | 2.2647 | 2.3335 | 1.3919 | 3.0884 | 3.0884 | 2.0363 | 2.0363 | C5 | 2.2895 | 3.4299 | 1.3919 | 2.3335 | 1.5488 | 1.0957 | 1.0957 | 2.2109 | 2.2109 | C6 | 2.2895 | 3.4299 | 2.3335 | 1.3919 | 1.5488 | 2.2109 | 2.2109 | 1.0957 | 1.0957 | H7 | 3.0297 | 4.1053 | 2.0363 | 3.0884 | 1.0957 | 2.2109 | 1.7797 | 2.9724 | 2.3808 | H8 | 3.0297 | 4.1053 | 2.0363 | 3.0884 | 1.0957 | 2.2109 | 1.7797 | 2.3808 | 2.9724 | H9 | 3.0297 | 4.1053 | 3.0884 | 2.0363 | 2.2109 | 1.0957 | 2.9724 | 2.3808 | 1.7797 | H10 | 3.0297 | 4.1053 | 3.0884 | 2.0363 | 2.2109 | 1.0957 | 2.3808 | 2.9724 | 1.7797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 110.658 | C1 | O4 | C6 | 110.658 | |
O2 | C1 | O3 | 125.560 | O2 | C1 | O4 | 125.560 | |
O3 | C1 | O4 | 108.881 | O3 | C5 | C6 | 104.901 | |
O3 | C5 | H7 | 109.304 | O3 | C5 | H8 | 109.304 | |
O4 | C6 | C5 | 104.901 | O4 | C6 | H9 | 109.304 | |
O4 | C6 | H10 | 109.304 | C5 | C6 | H9 | 112.311 | |
C5 | C6 | H10 | 112.311 | C6 | C5 | H7 | 112.311 | |
C6 | C5 | H8 | 112.311 | H7 | C5 | H8 | 108.607 | |
H9 | C6 | H10 | 108.607 |