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	hartrees
Energy at 0K	-342.749368
Energy at 298.15K
HF Energy	-341.702115
Nuclear repulsion energy	269.512294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3073	6.37
2	A₁	2997	2891	155.71
3	A₁	1530	1476	4.14
4	A₁	1255	1211	21.79
5	A₁	998	962	71.27
6	A₁	763	736	0.76
7	A₁	473	457	19.18
8	A₂	1400	1350	0.00
9	A₂	1254	1210	0.00
10	A₂	1037	1000	0.00
11	E	3183	3070	27.19
11	E	3183	3070	27.19
12	E	2984	2878	20.06
12	E	2984	2878	20.06
13	E	1508	1454	0.78
13	E	1508	1454	0.78
14	E	1445	1394	26.85
14	E	1445	1394	26.85
15	E	1337	1289	3.34
15	E	1337	1289	3.34
16	E	1213	1170	239.64
16	E	1213	1170	239.64
17	E	1088	1049	38.35
17	E	1088	1049	38.35
18	E	978	943	38.19
18	E	978	943	38.19
19	E	533	514	8.10
19	E	533	514	8.10
20	E	299	289	0.15
20	E	299	289	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.333	0.183
C2	-1.154	-0.666	0.183
C3	1.154	-0.666	0.183
O4	-1.168	0.674	-0.269
O5	1.168	0.674	-0.269
O6	0.000	-1.349	-0.269
H7	0.000	2.342	-0.245
H8	0.000	1.369	1.294
H9	-2.029	-1.171	-0.245
H10	-1.186	-0.685	1.294
H11	2.029	-1.171	-0.245
H12	1.186	-0.685	1.294

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3084	2.3084	1.4148	1.4148	2.7192	1.0965	1.1116	3.2508	2.5905	3.2508	2.5905
C2	2.3084		2.3084	1.4148	2.7192	1.4148	3.2508	2.5905	1.0965	1.1116	3.2508	2.5905
C3	2.3084	2.3084		2.7192	1.4148	1.4148	3.2508	2.5905	3.2508	2.5905	1.0965	1.1116
O4	1.4148	1.4148	2.7192		2.3359	2.3359	2.0364	2.0711	2.0364	2.0711	3.6910	3.1352
O5	1.4148	2.7192	1.4148	2.3359		2.3359	2.0364	2.0711	3.6910	3.1352	2.0364	2.0711
O6	2.7192	1.4148	1.4148	2.3359	2.3359		3.6910	3.1352	2.0364	2.0711	2.0364	2.0711
H7	1.0965	3.2508	3.2508	2.0364	2.0364	3.6910		1.8205	4.0571	3.5968	4.0571	3.5968
H8	1.1116	2.5905	2.5905	2.0711	2.0711	3.1352	1.8205		3.5968	2.3718	3.5968	2.3718
H9	3.2508	1.0965	3.2508	2.0364	3.6910	2.0364	4.0571	3.5968		1.8205	4.0571	3.5968
H10	2.5905	1.1116	2.5905	2.0711	3.1352	2.0711	3.5968	2.3718	1.8205		3.5968	2.3718
H11	3.2508	3.2508	1.0965	3.6910	2.0364	2.0364	4.0571	3.5968	4.0571	3.5968		1.8205
H12	2.5905	2.5905	1.1116	3.1352	2.0711	2.0711	3.5968	2.3718	3.5968	2.3718	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.332	C1	O5	C3	109.332
C2	O6	C3	109.333	O4	C1	O5	111.278
O4	C1	H7	107.697	O4	C1	H8	109.540
O4	C2	O6	111.278	O4	C2	H9	107.697
O4	C2	H10	109.540	O5	C1	H7	107.697
O5	C1	H8	109.540	O5	C3	O6	111.278
O5	C3	H11	107.697	O5	C3	H12	109.540
O6	C2	H9	107.697	O6	C2	H10	109.540
O6	C3	H11	107.697	O6	C3	H12	109.540
H7	C1	H8	111.072	H9	C2	H10	111.072
H11	C3	H12	111.072

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

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

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