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	hartrees
Energy at 0K	-341.813008
Energy at 298.15K
HF Energy	-341.813008
Nuclear repulsion energy	274.595616

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	3298	2996	11.14	167.30	0.07	0.14
2	A₁	3124	2838	210.46	223.37	0.10	0.18
3	A₁	1675	1522	2.64	1.21	0.25	0.41
4	A₁	1369	1243	36.26	0.14	0.03	0.05
5	A₁	1082	983	87.95	13.18	0.07	0.13
6	A₁	846	769	0.60	3.34	0.23	0.38
7	A₁	467	424	23.20	0.80	0.02	0.04
8	A₂	1534	1393	0.00	0.00	0.00	0.00
9	A₂	1372	1247	0.00	0.00	0.01	0.02
10	A₂	1148	1043	0.00	0.00	0.00	0.00
11	E	3293	2992	48.76	68.98	0.75	0.86
11	E	3293	2992	48.76	68.98	0.75	0.86
12	E	3103	2819	27.40	13.05	0.75	0.86
12	E	3103	2819	27.40	13.05	0.75	0.86
13	E	1654	1502	0.45	6.44	0.75	0.86
13	E	1654	1502	0.45	6.44	0.75	0.86
14	E	1588	1442	40.79	0.74	0.75	0.86
14	E	1588	1442	40.79	0.74	0.75	0.86
15	E	1453	1320	6.03	5.67	0.75	0.86
15	E	1453	1320	6.03	5.67	0.75	0.86
16	E	1341	1218	316.33	2.38	0.75	0.86
16	E	1341	1218	316.33	2.38	0.75	0.86
17	E	1192	1083	54.81	1.50	0.75	0.86
17	E	1192	1083	54.81	1.50	0.75	0.86
18	E	1060	963	38.20	2.63	0.75	0.86
18	E	1060	963	38.20	2.63	0.75	0.86
19	E	583	529	8.39	1.27	0.75	0.86
19	E	583	529	8.39	1.27	0.75	0.86
20	E	295	268	0.25	0.27	0.75	0.86
20	E	295	268	0.25	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.168
C2	-1.146	-0.662	0.168
C3	1.146	-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	1.413	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		2.2926	2.2926	1.3838	1.3838	2.6726	1.0755	1.0904	3.2076	2.6074	3.2076	2.6074
C2	2.2926		2.2926	1.3838	2.6726	1.3838	3.2076	2.6074	1.0755	1.0904	3.2076	2.6074
C3	2.2926	2.2926		2.6726	1.3838	1.3838	3.2076	2.6074	3.2076	2.6074	1.0755	1.0904
O4	1.3838	1.3838	2.6726		2.2804	2.2804	1.9989	2.0308	1.9989	2.0308	3.6165	3.1150
O5	1.3838	2.6726	1.3838	2.2804		2.2804	1.9989	2.0308	3.6165	3.1150	1.9989	2.0308
O6	2.6726	1.3838	1.3838	2.2804	2.2804		3.6165	3.1150	1.9989	2.0308	1.9989	2.0308
H7	1.0755	3.2076	3.2076	1.9989	1.9989	3.6165		1.7758	3.9831	3.5915	3.9831	3.5915
H8	1.0904	2.6074	2.6074	2.0308	2.0308	3.1150	1.7758		3.5915	2.4467	3.5915	2.4467
H9	3.2076	1.0755	3.2076	1.9989	3.6165	1.9989	3.9831	3.5915		1.7758	3.9831	3.5915
H10	2.6074	1.0904	2.6074	2.0308	3.1150	2.0308	3.5915	2.4467	1.7758		3.5915	2.4467
H11	3.2076	3.2076	1.0755	3.6165	1.9989	1.9989	3.9831	3.5915	3.9831	3.5915		1.7758
H12	2.6074	2.6074	1.0904	3.1150	2.0308	2.0308	3.5915	2.4467	3.5915	2.4467	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.865	C1	O5	C3	111.865
C2	O6	C3	111.865	O4	C1	O5	110.969
O4	C1	H7	108.085	O4	C1	H8	109.758
O4	C2	O6	110.969	O4	C2	H9	108.085
O4	C2	H10	109.758	O5	C1	H7	108.085
O5	C1	H8	109.758	O5	C3	O6	110.969
O5	C3	H11	108.085	O5	C3	H12	109.758
O6	C2	H9	108.085	O6	C2	H10	109.758
O6	C3	H11	108.085	O6	C3	H12	109.758
H7	C1	H8	110.153	H9	C2	H10	110.153
H11	C3	H12	110.153

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

using model chemistry: HF/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	0.313
2	C	0.313
3	C	0.313
4	O	-0.428
5	O	-0.428
6	O	-0.428
7	H	0.134
8	H	-0.019
9	H	0.134
10	H	-0.019
11	H	0.134
12	H	-0.019

<r²>	123.810
(<r²>)^1/2	11.127

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

using model chemistry: HF/cc-pVQZ

States and conformations

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