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	hartrees
Energy at 0K	-342.783039
Energy at 298.15K
HF Energy	-341.785543
Nuclear repulsion energy	274.702991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3034	6.18
2	A₁	3110	2867	164.48
3	A₁	1627	1500	3.60
4	A₁	1330	1226	29.15
5	A₁	1068	984	80.72
6	A₁	824	759	1.16
7	A₁	479	442	21.50
8	A₂	1492	1375	0.00
9	A₂	1336	1231	0.00
10	A₂	1126	1038	0.00
11	E	3287	3030	30.15
11	E	3287	3030	30.14
12	E	3094	2852	22.21
12	E	3094	2852	22.21
13	E	1607	1482	1.05
13	E	1607	1482	1.05
14	E	1540	1419	32.69
14	E	1540	1419	32.69
15	E	1419	1308	5.63
15	E	1419	1308	5.63
16	E	1310	1207	288.79
16	E	1310	1207	288.80
17	E	1165	1074	36.64
17	E	1165	1074	36.66
18	E	1048	966	41.30
18	E	1048	966	41.34
19	E	566	522	9.08
19	E	566	522	9.06
20	E	303	279	0.13
20	E	303	279	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.316	0.174
C2	-1.139	-0.658	0.174
C3	1.139	-0.658	0.174
O4	-1.142	0.659	-0.256
O5	1.142	0.659	-0.256
O6	0.000	-1.319	-0.256
H7	0.000	2.302	-0.256
H8	0.000	1.373	1.263
H9	-1.994	-1.151	-0.256
H10	-1.189	-0.687	1.263
H11	1.994	-1.151	-0.256
H12	1.189	-0.687	1.263

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2787	2.2787	1.3856	1.3856	2.6694	1.0761	1.0913	3.2007	2.5714	3.2007	2.5714
C2	2.2787		2.2787	1.3856	2.6694	1.3856	3.2007	2.5714	1.0761	1.0913	3.2007	2.5714
C3	2.2787	2.2787		2.6694	1.3856	1.3856	3.2007	2.5714	3.2007	2.5714	1.0761	1.0913
O4	1.3856	1.3856	2.6694		2.2844	2.2844	2.0008	2.0306	2.0008	2.0306	3.6212	3.0916
O5	1.3856	2.6694	1.3856	2.2844		2.2844	2.0008	2.0306	3.6212	3.0916	2.0008	2.0306
O6	2.6694	1.3856	1.3856	2.2844	2.2844		3.6212	3.0916	2.0008	2.0306	2.0008	2.0306
H7	1.0761	3.2007	3.2007	2.0008	2.0008	3.6212		1.7807	3.9876	3.5577	3.9876	3.5577
H8	1.0913	2.5714	2.5714	2.0306	2.0306	3.0916	1.7807		3.5577	2.3790	3.5577	2.3790
H9	3.2007	1.0761	3.2007	2.0008	3.6212	2.0008	3.9876	3.5577		1.7807	3.9876	3.5577
H10	2.5714	1.0913	2.5714	2.0306	3.0916	2.0306	3.5577	2.3790	1.7807		3.5577	2.3790
H11	3.2007	3.2007	1.0761	3.6212	2.0008	2.0008	3.9876	3.5577	3.9876	3.5577		1.7807
H12	2.5714	2.5714	1.0913	3.0916	2.0306	2.0306	3.5577	2.3790	3.5577	2.3790	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.628	C1	O5	C3	110.628
C2	O6	C3	110.628	O4	C1	O5	111.045
O4	C1	H7	108.081	O4	C1	H8	109.563
O4	C2	O6	111.045	O4	C2	H9	108.081
O4	C2	H10	109.563	O5	C1	H7	108.081
O5	C1	H8	109.563	O5	C3	O6	111.045
O5	C3	H11	108.081	O5	C3	H12	109.563
O6	C2	H9	108.081	O6	C2	H10	109.563
O6	C3	H11	108.081	O6	C3	H12	109.563
H7	C1	H8	110.490	H9	C2	H10	110.490
H11	C3	H12	110.490

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

using model chemistry: CISD/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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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

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

States and conformations

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