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	hartrees
Energy at 0K	-343.076884
Energy at 298.15K	-343.071132
HF Energy	-341.650697
Nuclear repulsion energy	273.965705

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	3345	3345	19.47	145.84	0.08	0.15
2	A₁	3166	3166	213.85	179.01	0.14	0.24
3	A₁	1683	1683	1.94	2.85	0.37	0.54
4	A₁	1372	1372	41.65	1.77	0.18	0.31
5	A₁	1082	1082	105.50	11.08	0.05	0.10
6	A₁	847	847	1.01	4.23	0.39	0.57
7	A₁	468	468	25.73	0.67	0.01	0.02
8	A₂	1538	1538	0.00	0.00	0.22	0.36
9	A₂	1382	1382	0.00	0.00	0.00	0.00
10	A₂	1163	1163	0.00	0.00	0.00	0.00
11	E	3340	3340	49.52	79.10	0.75	0.86
11	E	3340	3340	49.52	79.10	0.75	0.86
12	E	3143	3143	27.23	10.56	0.75	0.86
12	E	3143	3143	27.23	10.56	0.75	0.86
13	E	1662	1662	0.08	12.36	0.75	0.86
13	E	1662	1662	0.08	12.36	0.75	0.86
14	E	1600	1600	62.36	4.46	0.75	0.86
14	E	1600	1600	62.36	4.46	0.75	0.86
15	E	1465	1465	6.42	13.01	0.75	0.86
15	E	1465	1465	6.42	13.01	0.75	0.86
16	E	1345	1345	331.93	3.24	0.75	0.86
16	E	1345	1345	331.93	3.24	0.75	0.86
17	E	1197	1197	51.25	2.73	0.75	0.86
17	E	1197	1197	51.25	2.73	0.75	0.86
18	E	1069	1069	34.66	5.02	0.75	0.86
18	E	1069	1069	34.66	5.02	0.75	0.86
19	E	584	584	9.21	1.81	0.75	0.86
19	E	584	584	9.21	1.81	0.75	0.86
20	E	296	296	0.48	0.36	0.75	0.86
20	E	296	296	0.48	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.168
C2	-1.147	-0.662	0.168
C3	1.147	-0.662	0.168
O4	-1.144	0.661	-0.248
O5	1.144	0.661	-0.248
O6	0.000	-1.321	-0.248
H7	0.000	2.305	-0.285
H8	0.000	1.411	1.259
H9	-1.996	-1.152	-0.285
H10	-1.222	-0.706	1.259
H11	1.996	-1.152	-0.285
H12	1.222	-0.706	1.259

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2946	2.2946	1.3868	1.3868	2.6784	1.0796	1.0943	3.2134	2.6088	3.2134	2.6088
C2	2.2946		2.2946	1.3868	2.6783	1.3868	3.2134	2.6088	1.0796	1.0943	3.2134	2.6088
C3	2.2946	2.2946		2.6783	1.3868	1.3868	3.2134	2.6088	3.2134	2.6088	1.0796	1.0943
O4	1.3868	1.3868	2.6783		2.2882	2.2882	2.0035	2.0354	2.0035	2.0354	3.6262	3.1202
O5	1.3868	2.6783	1.3868	2.2882		2.2882	2.0035	2.0354	3.6262	3.1202	2.0035	2.0354
O6	2.6784	1.3868	1.3868	2.2882	2.2882		3.6262	3.1202	2.0035	2.0354	2.0035	2.0354
H7	1.0796	3.2134	3.2134	2.0035	2.0035	3.6262		1.7836	3.9922	3.5971	3.9922	3.5971
H8	1.0943	2.6088	2.6088	2.0354	2.0354	3.1202	1.7836		3.5971	2.4442	3.5971	2.4442
H9	3.2134	1.0796	3.2134	2.0035	3.6262	2.0035	3.9922	3.5971		1.7836	3.9922	3.5971
H10	2.6088	1.0943	2.6088	2.0354	3.1202	2.0354	3.5971	2.4442	1.7836		3.5971	2.4442
H11	3.2134	3.2134	1.0796	3.6262	2.0035	2.0035	3.9922	3.5971	3.9922	3.5971		1.7836
H12	2.6088	2.6088	1.0943	3.1202	2.0354	2.0354	3.5971	2.4442	3.5971	2.4442	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.643	C1	O5	C3	111.643
C2	O6	C3	111.643	O4	C1	O5	111.177
O4	C1	H7	108.001	O4	C1	H8	109.683
O4	C2	O6	111.177	O4	C2	H9	108.001
O4	C2	H10	109.683	O5	C1	H7	108.001
O5	C1	H8	109.683	O5	C3	O6	111.177
O5	C3	H11	108.001	O5	C3	H12	109.683
O6	C2	H9	108.001	O6	C2	H10	109.683
O6	C3	H11	108.001	O6	C3	H12	109.683
H7	C1	H8	110.265	H9	C2	H10	110.265
H11	C3	H12	110.265

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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