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	hartrees
Energy at 0K	-341.785842
Energy at 298.15K
HF Energy	-341.785842
Nuclear repulsion energy	274.645601

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	2997	10.30	159.36	0.08	0.15
2	A₁	3128	2842	202.27	219.38	0.10	0.18
3	A₁	1675	1522	2.54	0.63	0.33	0.50
4	A₁	1369	1244	35.26	0.09	0.05	0.09
5	A₁	1083	984	87.40	15.46	0.07	0.12
6	A₁	848	771	0.66	3.19	0.21	0.35
7	A₁	469	427	23.56	0.84	0.01	0.01
8	A₂	1533	1393	0.00	0.00	0.35	0.52
9	A₂	1371	1245	0.00	0.00	0.06	0.12
10	A₂	1148	1043	0.00	0.00	0.33	0.50
11	E	3294	2993	46.19	66.24	0.75	0.86
11	E	3294	2993	46.19	66.24	0.75	0.86
12	E	3107	2823	27.62	12.20	0.75	0.86
12	E	3107	2823	27.62	12.20	0.75	0.86
13	E	1654	1502	0.52	6.39	0.75	0.86
13	E	1654	1502	0.52	6.39	0.75	0.86
14	E	1586	1441	39.91	0.52	0.75	0.86
14	E	1586	1441	39.91	0.52	0.75	0.86
15	E	1452	1319	6.55	5.00	0.75	0.86
15	E	1452	1319	6.55	5.00	0.75	0.86
16	E	1343	1220	317.04	2.27	0.75	0.86
16	E	1343	1220	317.04	2.27	0.75	0.86
17	E	1193	1084	53.90	1.45	0.75	0.86
17	E	1193	1084	53.90	1.45	0.75	0.86
18	E	1061	964	40.06	2.15	0.75	0.86
18	E	1061	964	40.06	2.15	0.75	0.86
19	E	584	530	8.60	1.23	0.75	0.86
19	E	584	530	8.60	1.23	0.75	0.86
20	E	297	270	0.23	0.21	0.75	0.86
20	E	297	270	0.23	0.21	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	-1.139	0.658	-0.248
O5	1.139	0.658	-0.248
O6	0.000	-1.315	-0.248
H7	0.000	2.301	-0.283
H8	0.000	1.409	1.256
H9	-1.993	-1.150	-0.283
H10	-1.221	-0.705	1.256
H11	1.993	-1.150	-0.283
H12	1.221	-0.705	1.256

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2931	2.2931	1.3837	1.3837	2.6719	1.0761	1.0906	3.2087	2.6051	3.2087	2.6051
C2	2.2931		2.2931	1.3837	2.6719	1.3837	3.2087	2.6051	1.0761	1.0906	3.2087	2.6051
C3	2.2931	2.2931		2.6719	1.3837	1.3837	3.2087	2.6051	3.2087	2.6051	1.0761	1.0906
O4	1.3837	1.3837	2.6719		2.2783	2.2783	1.9996	2.0305	1.9996	2.0305	3.6163	3.1119
O5	1.3837	2.6719	1.3837	2.2783		2.2783	1.9996	2.0305	3.6163	3.1119	1.9996	2.0305
O6	2.6719	1.3837	1.3837	2.2783	2.2783		3.6163	3.1119	1.9996	2.0305	1.9996	2.0305
H7	1.0761	3.2087	3.2087	1.9996	1.9996	3.6163		1.7782	3.9850	3.5902	3.9850	3.5902
H8	1.0906	2.6051	2.6051	2.0305	2.0305	3.1119	1.7782		3.5902	2.4410	3.5902	2.4410
H9	3.2087	1.0761	3.2087	1.9996	3.6163	1.9996	3.9850	3.5902		1.7782	3.9850	3.5902
H10	2.6051	1.0906	2.6051	2.0305	3.1119	2.0305	3.5902	2.4410	1.7782		3.5902	2.4410
H11	3.2087	3.2087	1.0761	3.6163	1.9996	1.9996	3.9850	3.5902	3.9850	3.5902		1.7782
H12	2.6051	2.6051	1.0906	3.1119	2.0305	2.0305	3.5902	2.4410	3.5902	2.4410	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.908	C1	O5	C3	111.908
C2	O6	C3	111.908	O4	C1	O5	110.825
O4	C1	H7	108.116	O4	C1	H8	109.725
O4	C2	O6	110.825	O4	C2	H9	108.116
O4	C2	H10	109.725	O5	C1	H7	108.116
O5	C1	H8	109.725	O5	C3	O6	110.825
O5	C3	H11	108.116	O5	C3	H12	109.725
O6	C2	H9	108.116	O6	C2	H10	109.725
O6	C3	H11	108.116	O6	C3	H12	109.725
H7	C1	H8	110.306	H9	C2	H10	110.306
H11	C3	H12	110.306

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.650
2	C	0.650
3	C	0.650
4	O	-0.871
5	O	-0.871
6	O	-0.871
7	H	0.117
8	H	0.104
9	H	0.117
10	H	0.104
11	H	0.117
12	H	0.104

<r²>	123.816
(<r²>)^1/2	11.127

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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