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	hartrees
Energy at 0K	-343.310145
Energy at 298.15K
HF Energy	-342.974458
Nuclear repulsion energy	269.432014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3188	6.09
2	A₁	2988	2988	170.66
3	A₁	1515	1515	5.98
4	A₁	1237	1237	19.90
5	A₁	977	977	70.65
6	A₁	750	750	0.29
7	A₁	469	469	18.98
8	A₂	1387	1387	0.00
9	A₂	1241	1241	0.00
10	A₂	950	950	0.00
11	E	3185	3185	24.43
11	E	3185	3185	24.42
12	E	2974	2974	24.04
12	E	2974	2974	24.05
13	E	1495	1495	1.18
13	E	1495	1495	1.18
14	E	1424	1424	17.72
14	E	1424	1424	17.72
15	E	1322	1322	1.70
15	E	1322	1322	1.70
16	E	1184	1184	214.01
16	E	1184	1184	214.03
17	E	1072	1072	59.02
17	E	1072	1072	59.02
18	E	945	945	56.41
18	E	945	945	56.40
19	E	526	526	7.90
19	E	526	526	7.90
20	E	297	297	0.11
20	E	297	297	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.335	0.183
C2	-1.156	-0.667	0.183
C3	1.156	-0.667	0.183
O4	-1.169	0.675	-0.267
O5	1.169	0.675	-0.267
O6	0.000	-1.350	-0.267
H7	0.000	2.338	-0.249
H8	0.000	1.372	1.290
H9	-2.025	-1.169	-0.249
H10	-1.188	-0.686	1.290
H11	2.025	-1.169	-0.249
H12	1.188	-0.686	1.290

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3121	2.3121	1.4158	1.4158	2.7221	1.0923	1.1078	3.2491	2.5929	3.2491	2.5929
C2	2.3121		2.3121	1.4158	2.7221	1.4158	3.2491	2.5929	1.0923	1.1078	3.2491	2.5929
C3	2.3121	2.3121		2.7221	1.4158	1.4158	3.2491	2.5929	3.2491	2.5929	1.0923	1.1078
O4	1.4158	1.4158	2.7221		2.3380	2.3380	2.0330	2.0681	2.0330	2.0681	3.6880	3.1360
O5	1.4158	2.7221	1.4158	2.3380		2.3380	2.0330	2.0681	3.6880	3.1360	2.0330	2.0681
O6	2.7221	1.4158	1.4158	2.3380	2.3380		3.6880	3.1360	2.0330	2.0681	2.0330	2.0681
H7	1.0923	3.2491	3.2491	2.0330	2.0330	3.6880		1.8172	4.0497	3.5956	4.0497	3.5956
H8	1.1078	2.5929	2.5929	2.0681	2.0681	3.1360	1.8172		3.5956	2.3770	3.5956	2.3770
H9	3.2491	1.0923	3.2491	2.0330	3.6880	2.0330	4.0497	3.5956		1.8172	4.0497	3.5956
H10	2.5929	1.1078	2.5929	2.0681	3.1360	2.0681	3.5956	2.3770	1.8172		3.5956	2.3770
H11	3.2491	3.2491	1.0923	3.6880	2.0330	2.0330	4.0497	3.5956	4.0497	3.5956		1.8172
H12	2.5929	2.5929	1.1078	3.1360	2.0681	2.0681	3.5956	2.3770	3.5956	2.3770	1.8172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.481	C1	O5	C3	109.481
C2	O6	C3	109.481	O4	C1	O5	111.320
O4	C1	H7	107.605	O4	C1	H8	109.467
O4	C2	O6	111.320	O4	C2	H9	107.605
O4	C2	H10	109.467	O5	C1	H7	107.605
O5	C1	H8	109.467	O5	C3	O6	111.320
O5	C3	H11	107.605	O5	C3	H12	109.467
O6	C2	H9	107.605	O6	C2	H10	109.467
O6	C3	H11	107.605	O6	C3	H12	109.467
H7	C1	H8	111.364	H9	C2	H10	111.364
H11	C3	H12	111.364

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	1.228
2	C	1.228
3	C	1.228
4	O	-0.563
5	O	-0.563
6	O	-0.563
7	H	-0.440
8	H	-0.226
9	H	-0.440
10	H	-0.226
11	H	-0.440
12	H	-0.226

<r²>	127.793
(<r²>)^1/2	11.305

All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)