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	hartrees
Energy at 0K	-341.814533
Energy at 298.15K
HF Energy	-341.814533
Nuclear repulsion energy	274.571350

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	3299	2997	10.11	165.79	0.07	0.14
2	A₁	3124	2838	206.55	229.80	0.10	0.17
3	A₁	1675	1522	2.42	0.80	0.20	0.34
4	A₁	1368	1243	35.15	0.05	0.01	0.01
5	A₁	1081	982	87.67	15.72	0.07	0.12
6	A₁	846	769	0.59	3.23	0.21	0.34
7	A₁	468	425	23.30	0.94	0.01	0.02
8	A₂	1534	1393	0.00	0.00	0.19	0.32
9	A₂	1372	1246	0.00	0.00	0.10	0.17
10	A₂	1147	1042	0.00	0.00	0.27	0.42
11	E	3294	2993	47.33	65.20	0.75	0.86
11	E	3294	2993	47.33	65.20	0.75	0.86
12	E	3104	2820	27.16	12.04	0.75	0.86
12	E	3104	2820	27.16	12.04	0.75	0.86
13	E	1654	1502	0.49	6.19	0.75	0.86
13	E	1654	1502	0.49	6.19	0.75	0.86
14	E	1587	1442	40.25	0.47	0.75	0.86
14	E	1587	1442	40.25	0.47	0.75	0.86
15	E	1453	1320	6.28	4.75	0.75	0.86
15	E	1453	1320	6.28	4.75	0.75	0.86
16	E	1341	1218	315.39	2.34	0.75	0.86
16	E	1341	1218	315.39	2.34	0.75	0.86
17	E	1192	1083	55.22	1.48	0.75	0.86
17	E	1192	1083	55.22	1.48	0.75	0.86
18	E	1059	962	39.58	2.17	0.75	0.86
18	E	1059	962	39.58	2.17	0.75	0.86
19	E	583	529	8.33	1.20	0.75	0.86
19	E	583	529	8.33	1.20	0.75	0.86
20	E	295	268	0.24	0.22	0.75	0.86
20	E	295	268	0.24	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.168
C2	-1.147	-0.662	0.168
C3	1.147	-0.662	0.168
O4	-1.140	0.658	-0.247
O5	1.140	0.658	-0.247
O6	0.000	-1.317	-0.247
H7	0.000	2.300	-0.284
H8	0.000	1.412	1.255
H9	-1.992	-1.150	-0.284
H10	-1.223	-0.706	1.255
H11	1.992	-1.150	-0.284
H12	1.223	-0.706	1.255

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2930	2.2930	1.3840	1.3840	2.6729	1.0754	1.0904	3.2079	2.6073	3.2079	2.6073
C2	2.2930		2.2930	1.3840	2.6729	1.3840	3.2079	2.6073	1.0754	1.0904	3.2080	2.6073
C3	2.2930	2.2930		2.6729	1.3840	1.3840	3.2079	2.6073	3.2080	2.6073	1.0754	1.0904
O4	1.3840	1.3840	2.6729		2.2804	2.2804	1.9991	2.0308	1.9991	2.0308	3.6167	3.1149
O5	1.3840	2.6729	1.3840	2.2804		2.2804	1.9991	2.0308	3.6167	3.1149	1.9991	2.0308
O6	2.6729	1.3840	1.3840	2.2804	2.2804		3.6167	3.1149	1.9991	2.0308	1.9991	2.0308
H7	1.0754	3.2079	3.2079	1.9991	1.9991	3.6167		1.7761	3.9835	3.5915	3.9835	3.5915
H8	1.0904	2.6073	2.6073	2.0308	2.0308	3.1149	1.7761		3.5915	2.4462	3.5915	2.4462
H9	3.2079	1.0754	3.2080	1.9991	3.6167	1.9991	3.9835	3.5915		1.7761	3.9835	3.5915
H10	2.6073	1.0904	2.6073	2.0308	3.1149	2.0308	3.5915	2.4462	1.7761		3.5915	2.4462
H11	3.2079	3.2080	1.0754	3.6167	1.9991	1.9991	3.9835	3.5915	3.9835	3.5915		1.7761
H12	2.6073	2.6073	1.0904	3.1149	2.0308	2.0308	3.5915	2.4462	3.5915	2.4462	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.874	C1	O5	C3	111.874
C2	O6	C3	111.874	O4	C1	O5	110.948
O4	C1	H7	108.091	O4	C1	H8	109.751
O4	C2	O6	110.948	O4	C2	H9	108.091
O4	C2	H10	109.751	O5	C1	H7	108.091
O5	C1	H8	109.751	O5	C3	O6	110.948
O5	C3	H11	108.091	O5	C3	H12	109.751
O6	C2	H9	108.091	O6	C2	H10	109.751
O6	C3	H11	108.091	O6	C3	H12	109.751
H7	C1	H8	110.178	H9	C2	H10	110.178
H11	C3	H12	110.178

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

using model chemistry: HF/aug-cc-pVQZ

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	0.137
2	C	0.137
3	C	0.137
4	O	-0.907
5	O	-0.907
6	O	-0.907
7	H	0.539
8	H	0.231
9	H	0.539
10	H	0.231
11	H	0.539
12	H	0.231

<r²>	123.872
(<r²>)^1/2	11.130

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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