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	hartrees
Energy at 0K	-342.595234
Energy at 298.15K
HF Energy	-341.652253
Nuclear repulsion energy	270.443625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3033	11.98
2	A₁	3015	2854	157.28
3	A₁	1584	1499	3.71
4	A₁	1283	1215	23.23
5	A₁	1022	967	82.75
6	A₁	780	738	1.00
7	A₁	476	451	23.25
8	A₂	1428	1352	0.00
9	A₂	1281	1213	0.00
10	A₂	1079	1021	0.00
11	E	3200	3029	31.40
11	E	3200	3029	31.40
12	E	2999	2838	19.01
12	E	2999	2838	19.01
13	E	1563	1480	0.20
13	E	1563	1480	0.20
14	E	1486	1406	40.92
14	E	1486	1406	40.92
15	E	1365	1292	2.61
15	E	1365	1292	2.61
16	E	1245	1178	247.73
16	E	1245	1178	247.73
17	E	1121	1061	37.73
17	E	1121	1061	37.74
18	E	1003	950	30.76
18	E	1003	950	30.75
19	E	538	510	10.22
19	E	538	510	10.22
20	E	302	286	0.20
20	E	302	286	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.181
C2	-1.151	-0.664	0.181
C3	1.151	-0.664	0.181
O4	-1.164	0.672	-0.266
O5	1.164	0.672	-0.266
O6	0.000	-1.345	-0.266
H7	0.000	2.330	-0.249
H8	0.000	1.378	1.286
H9	-2.018	-1.165	-0.249
H10	-1.193	-0.689	1.286
H11	2.018	-1.165	-0.249
H12	1.193	-0.689	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3015	2.3015	1.4096	1.4096	2.7105	1.0903	1.1060	3.2370	2.5917	3.2370	2.5917
C2	2.3015		2.3015	1.4096	2.7105	1.4096	3.2370	2.5917	1.0903	1.1060	3.2370	2.5917
C3	2.3015	2.3015		2.7105	1.4096	1.4096	3.2370	2.5917	3.2370	2.5917	1.0903	1.1060
O4	1.4096	1.4096	2.7105		2.3288	2.3288	2.0262	2.0648	2.0262	2.0648	3.6750	3.1340
O5	1.4096	2.7105	1.4096	2.3288		2.3288	2.0262	2.0648	3.6750	3.1340	2.0262	2.0648
O6	2.7105	1.4096	1.4096	2.3288	2.3288		3.6750	3.1340	2.0262	2.0648	2.0262	2.0648
H7	1.0903	3.2370	3.2370	2.0262	2.0262	3.6750		1.8069	4.0363	3.5916	4.0363	3.5916
H8	1.1060	2.5917	2.5917	2.0648	2.0648	3.1340	1.8069		3.5916	2.3870	3.5916	2.3870
H9	3.2370	1.0903	3.2370	2.0262	3.6750	2.0262	4.0363	3.5916		1.8069	4.0363	3.5916
H10	2.5917	1.1060	2.5917	2.0648	3.1340	2.0648	3.5916	2.3870	1.8069		3.5916	2.3870
H11	3.2370	3.2370	1.0903	3.6750	2.0262	2.0262	4.0363	3.5916	4.0363	3.5916		1.8069
H12	2.5917	2.5917	1.1060	3.1340	2.0648	2.0648	3.5916	2.3870	3.5916	2.3870	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.450	C1	O5	C3	109.450
C2	O6	C3	109.450	O4	C1	O5	111.395
O4	C1	H7	107.610	O4	C1	H8	109.740
O4	C2	O6	111.395	O4	C2	H9	107.610
O4	C2	H10	109.740	O5	C1	H7	107.610
O5	C1	H8	109.740	O5	C3	O6	111.395
O5	C3	H11	107.610	O5	C3	H12	109.740
O6	C2	H9	107.610	O6	C2	H10	109.740
O6	C3	H11	107.610	O6	C3	H12	109.740
H7	C1	H8	110.712	H9	C2	H10	110.712
H11	C3	H12	110.712

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

using model chemistry: CCD/6-31G*

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/6-31G*

States and conformations

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