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	hartrees
Energy at 0K	-342.684607
Energy at 298.15K
HF Energy	-341.671928
Nuclear repulsion energy	270.867308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3047	6.92
2	A₁	3072	2862	164.46
3	A₁	1588	1480	2.94
4	A₁	1282	1194	24.63
5	A₁	1017	948	79.61
6	A₁	780	727	1.15
7	A₁	475	442	21.47
8	A₂	1440	1342	0.00
9	A₂	1291	1203	0.00
10	A₂	1074	1001	0.00
11	E	3267	3043	24.99
11	E	3267	3043	24.99
12	E	3059	2850	19.36
12	E	3059	2850	19.36
13	E	1569	1461	0.32
13	E	1569	1461	0.32
14	E	1491	1389	39.56
14	E	1491	1389	39.56
15	E	1373	1279	2.71
15	E	1373	1279	2.71
16	E	1245	1160	252.58
16	E	1245	1160	252.58
17	E	1116	1039	39.38
17	E	1116	1039	39.38
18	E	998	929	40.89
18	E	998	929	40.89
19	E	537	500	9.79
19	E	537	500	9.79
20	E	301	281	0.22
20	E	301	281	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.330	0.182
C2	-1.152	-0.665	0.182
C3	1.152	-0.665	0.182
O4	-1.162	0.671	-0.265
O5	1.162	0.671	-0.265
O6	0.000	-1.342	-0.265
H7	0.000	2.324	-0.246
H8	0.000	1.372	1.279
H9	-2.013	-1.162	-0.246
H10	-1.188	-0.686	1.279
H11	2.013	-1.162	-0.246
H12	1.188	-0.686	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3041	2.3041	1.4088	1.4088	2.7091	1.0821	1.0981	3.2321	2.5845	3.2321	2.5845
C2	2.3041		2.3041	1.4088	2.7091	1.4088	3.2321	2.5845	1.0821	1.0981	3.2321	2.5845
C3	2.3041	2.3041		2.7091	1.4088	1.4088	3.2321	2.5845	3.2321	2.5845	1.0821	1.0981
O4	1.4088	1.4088	2.7091		2.3239	2.3239	2.0210	2.0557	2.0210	2.0557	3.6660	3.1220
O5	1.4088	2.7091	1.4088	2.3239		2.3239	2.0210	2.0557	3.6660	3.1220	2.0210	2.0557
O6	2.7091	1.4088	1.4088	2.3239	2.3239		3.6660	3.1220	2.0210	2.0557	2.0210	2.0557
H7	1.0821	3.2321	3.2321	2.0210	2.0210	3.6660		1.7979	4.0258	3.5773	4.0258	3.5773
H8	1.0981	2.5845	2.5845	2.0557	2.0557	3.1220	1.7979		3.5773	2.3758	3.5773	2.3758
H9	3.2321	1.0821	3.2321	2.0210	3.6660	2.0210	4.0258	3.5773		1.7979	4.0258	3.5773
H10	2.5845	1.0981	2.5845	2.0557	3.1220	2.0557	3.5773	2.3758	1.7979		3.5773	2.3758
H11	3.2321	3.2321	1.0821	3.6660	2.0210	2.0210	4.0258	3.5773	4.0258	3.5773		1.7979
H12	2.5845	2.5845	1.0981	3.1220	2.0557	2.0557	3.5773	2.3758	3.5773	2.3758	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.724	C1	O5	C3	109.724
C2	O6	C3	109.724	O4	C1	O5	111.132
O4	C1	H7	107.740	O4	C1	H8	109.551
O4	C2	O6	111.132	O4	C2	H9	107.740
O4	C2	H10	109.551	O5	C1	H7	107.740
O5	C1	H8	109.551	O5	C3	O6	111.132
O5	C3	H11	107.740	O5	C3	H12	109.551
O6	C2	H9	107.740	O6	C2	H10	109.551
O6	C3	H11	107.740	O6	C3	H12	109.551
H7	C1	H8	111.107	H9	C2	H10	111.107
H11	C3	H12	111.107

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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