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	hartrees
Energy at 0K	-343.595388
Energy at 298.15K	-343.605210
HF Energy	-343.595388
Nuclear repulsion energy	271.962611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3032	4.93
2	A₁	2961	2833	180.17
3	A₁	1534	1468	5.04
4	A₁	1255	1201	23.07
5	A₁	1007	963	76.39
6	A₁	776	742	0.55
7	A₁	472	451	19.28
8	A₂	1412	1351	0.00
9	A₂	1258	1204	0.00
10	A₂	1004	960	0.00
11	E	3167	3029	28.26
11	E	3167	3029	28.15
12	E	2948	2820	23.23
12	E	2948	2820	23.29
13	E	1515	1449	2.74
13	E	1515	1449	2.73
14	E	1451	1388	19.45
14	E	1451	1388	19.42
15	E	1340	1282	1.85
15	E	1340	1282	1.85
16	E	1220	1167	247.89
16	E	1220	1167	247.97
17	E	1100	1052	41.64
17	E	1100	1052	41.55
18	E	979	936	52.62
18	E	979	936	52.53
19	E	540	516	7.87
19	E	540	516	7.87
20	E	296	283	0.13
20	E	296	283	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.457	0.051
C2	-1.262	-0.728	0.051
C3	1.262	-0.728	0.051
O4	-1.259	0.727	-0.058
O5	1.259	0.727	-0.058
O6	0.000	-1.453	-0.058
H7	0.000	2.087	-0.791
H8	0.000	2.010	0.951
H9	-1.808	-1.044	-0.791
H10	-1.741	-1.005	0.951
H11	1.808	-1.044	-0.791
H12	1.741	-1.005	0.951

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5235	2.5235	1.4592	1.4592	2.9123	1.0517	1.0571	3.1982	3.1471	3.1982	3.1471
C2	2.5235		2.5235	1.4592	2.9123	1.4592	3.1982	3.1471	1.0517	1.0571	3.1982	3.1471
C3	2.5235	2.5235		2.9123	1.4592	1.4592	3.1982	3.1471	3.1982	3.1471	1.0517	1.0571
O4	1.4592	1.4592	2.9123		2.5173	2.5173	1.9932	2.0617	1.9932	2.0617	3.6156	3.6077
O5	1.4592	2.9123	1.4592	2.5173		2.5173	1.9932	2.0617	3.6156	3.6077	1.9932	2.0617
O6	2.9123	1.4592	1.4592	2.5173	2.5173		3.6156	3.6077	1.9932	2.0617	1.9932	2.0617
H7	1.0517	3.1982	3.1982	1.9932	1.9932	3.6156		1.7443	3.6150	3.9535	3.6150	3.9535
H8	1.0571	3.1471	3.1471	2.0617	2.0617	3.6077	1.7443		3.9535	3.4819	3.9535	3.4819
H9	3.1982	1.0517	3.1982	1.9932	3.6156	1.9932	3.6150	3.9535		1.7443	3.6150	3.9535
H10	3.1471	1.0571	3.1471	2.0617	3.6077	2.0617	3.9535	3.4819	1.7443		3.9535	3.4819
H11	3.1982	3.1982	1.0517	3.6156	1.9932	1.9932	3.6150	3.9535	3.6150	3.9535		1.7443
H12	3.1471	3.1471	1.0571	3.6077	2.0617	2.0617	3.9535	3.4819	3.9535	3.4819	1.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.692	C1	O5	C3	119.692
C2	O6	C3	119.692	O4	C1	O5	119.210
O4	C1	H7	103.901	O4	C1	H8	108.993
O4	C2	O6	119.210	O4	C2	H9	103.901
O4	C2	H10	108.993	O5	C1	H7	103.901
O5	C1	H8	108.993	O5	C3	O6	119.210
O5	C3	H11	103.901	O5	C3	H12	108.993
O6	C2	H9	103.901	O6	C2	H10	108.993
O6	C3	H11	103.901	O6	C3	H12	108.993
H7	C1	H8	111.618	H9	C2	H10	111.618
H11	C3	H12	111.618

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.098
2	C	-0.098
3	C	-0.098
4	O	-0.593
5	O	-0.593
6	O	-0.593
7	H	0.356
8	H	0.335
9	H	0.356
10	H	0.335
11	H	0.356
12	H	0.335

<r²>	125.519
(<r²>)^1/2	11.204

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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