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	hartrees
Energy at 0K	-343.308636
Energy at 298.15K
HF Energy	-343.308636
Nuclear repulsion energy	269.383080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3035	4.57
2	A	2852	2828	179.71
3	A	1456	1445	6.67
4	A	1348	1337	0.00
5	A	1201	1192	0.05
6	A	1197	1187	18.39
7	A	954	946	69.33
8	A	870	863	0.00
9	A	731	725	0.32
10	A	457	453	17.46
11	E	3058	3032	25.09
11	E	3058	3032	25.09
12	E	2837	2814	24.30
12	E	2837	2814	24.28
13	E	1441	1429	3.04
13	E	1441	1429	3.04
14	E	1380	1369	13.20
14	E	1380	1369	13.19
15	E	1282	1272	0.91
15	E	1282	1272	0.91
16	E	1138	1129	188.79
16	E	1138	1129	188.79
17	E	1042	1034	60.79
17	E	1042	1034	60.79
18	E	917	910	64.44
18	E	917	910	64.43
19	E	512	508	7.20
19	E	512	508	7.20
20	E	292	289	0.02
20	E	292	289	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.331	0.183
C2	-1.152	-0.665	0.183
C3	1.152	-0.665	0.183
O4	-1.171	0.676	-0.269
O5	1.171	0.676	-0.269
O6	0.000	-1.352	-0.269
H7	-0.000	2.342	-0.239
H8	0.000	1.362	1.296
H9	-2.028	-1.171	-0.239
H10	-1.179	-0.681	1.296
H11	2.028	-1.171	-0.239
H12	1.179	-0.681	1.296

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3047	2.3047	1.4157	1.4156	2.7207	1.0955	1.1133	3.2479	2.5836	3.2476	2.5836
C2	2.3047		2.3047	1.4156	2.7207	1.4157	3.2476	2.5836	1.0955	1.1133	3.2479	2.5836
C3	2.3047	2.3047		2.7207	1.4157	1.4156	3.2479	2.5836	3.2476	2.5836	1.0955	1.1133
O4	1.4157	1.4156	2.7207		2.3421	2.3421	2.0361	2.0713	2.0365	2.0712	3.6941	3.1327
O5	1.4156	2.7207	1.4157	2.3421		2.3421	2.0365	2.0712	3.6941	3.1327	2.0361	2.0713
O6	2.7207	1.4157	1.4156	2.3421	2.3421		3.6941	3.1327	2.0361	2.0713	2.0365	2.0712
H7	1.0955	3.2476	3.2479	2.0361	2.0365	3.6941		1.8207	4.0560	3.5889	4.0560	3.5891
H8	1.1133	2.5836	2.5836	2.0713	2.0712	3.1327	1.8207		3.5891	2.3585	3.5889	2.3585
H9	3.2479	1.0955	3.2476	2.0365	3.6941	2.0361	4.0560	3.5891		1.8207	4.0560	3.5889
H10	2.5836	1.1133	2.5836	2.0712	3.1327	2.0713	3.5889	2.3585	1.8207		3.5891	2.3585
H11	3.2476	3.2479	1.0955	3.6941	2.0361	2.0365	4.0560	3.5889	4.0560	3.5891		1.8207
H12	2.5836	2.5836	1.1133	3.1327	2.0713	2.0712	3.5891	2.3585	3.5889	2.3585	1.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.981	C1	O5	C3	108.981
C2	O6	C3	108.981	O4	C1	O5	111.627
O4	C1	H7	107.675	O4	C1	H8	109.394
O4	C2	O6	111.627	O4	C2	H9	107.707
O4	C2	H10	109.393	O5	C1	H7	107.707
O5	C1	H8	109.392	O5	C3	O6	111.627
O5	C3	H11	107.675	O5	C3	H12	109.394
O6	C2	H9	107.675	O6	C2	H10	109.394
O6	C3	H11	107.707	O6	C3	H12	109.392
H7	C1	H8	111.036	H9	C2	H10	111.036
H11	C3	H12	111.036

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

using model chemistry: PBEPBE/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	0.412
2	C	0.412
3	C	0.412
4	O	-0.631
5	O	-0.631
6	O	-0.631
7	H	0.109
8	H	0.110
9	H	0.109
10	H	0.110
11	H	0.109
12	H	0.110

<r²>	127.668
(<r²>)^1/2	11.299

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

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

States and conformations

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