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	hartrees
Energy at 0K	-343.447482
Energy at 298.15K	-343.457252
HF Energy	-343.055385
Nuclear repulsion energy	270.906171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3043	7.10
2	A₁	2976	2856	178.44
3	A₁	1537	1474	5.72
4	A₁	1253	1202	22.58
5	A₁	992	951	74.05
6	A₁	760	729	0.38
7	A₁	465	446	18.71
8	A₂	1411	1354	0.00
9	A₂	1260	1209	0.00
10	A₂	959	920	0.00
11	E	3169	3040	28.83
11	E	3169	3040	28.81
12	E	2961	2841	23.02
12	E	2961	2841	23.00
13	E	1519	1457	0.99
13	E	1519	1457	0.99
14	E	1451	1392	19.93
14	E	1451	1392	19.93
15	E	1340	1286	1.13
15	E	1340	1286	1.14
16	E	1198	1149	214.66
16	E	1198	1149	214.73
17	E	1088	1043	65.76
17	E	1087	1043	65.71
18	E	958	919	49.87
18	E	958	919	49.88
19	E	532	511	7.85
19	E	532	511	7.86
20	E	296	284	0.07
20	E	296	284	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.458	0.050
C2	-1.263	-0.729	0.050
C3	1.263	-0.729	0.050
O4	-1.261	0.728	-0.058
O5	1.261	0.728	-0.058
O6	0.000	-1.456	-0.058
H7	0.000	2.093	-0.791
H8	0.000	2.007	0.956
H9	-1.813	-1.047	-0.791
H10	-1.739	-1.004	0.956
H11	1.813	-1.047	-0.791
H12	1.739	-1.004	0.956

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5261	2.5261	1.4613	1.4613	2.9165	1.0535	1.0589	3.2043	3.1472	3.2043	3.1472
C2	2.5261		2.5261	1.4613	2.9165	1.4613	3.2043	3.1472	1.0535	1.0589	3.2043	3.1472
C3	2.5261	2.5261		2.9165	1.4613	1.4613	3.2043	3.1472	3.2043	3.1472	1.0535	1.0589
O4	1.4613	1.4613	2.9165		2.5220	2.5220	1.9973	2.0630	1.9973	2.0630	3.6238	3.6090
O5	1.4613	2.9165	1.4613	2.5220		2.5220	1.9973	2.0630	3.6238	3.6090	1.9973	2.0630
O6	2.9165	1.4613	1.4613	2.5220	2.5220		3.6238	3.6090	1.9973	2.0630	1.9973	2.0630
H7	1.0535	3.2043	3.2043	1.9973	1.9973	3.6238		1.7485	3.6253	3.9576	3.6253	3.9576
H8	1.0589	3.1472	3.1472	2.0630	2.0630	3.6090	1.7485		3.9576	3.4771	3.9576	3.4771
H9	3.2043	1.0535	3.2043	1.9973	3.6238	1.9973	3.6253	3.9576		1.7485	3.6253	3.9576
H10	3.1472	1.0589	3.1472	2.0630	3.6090	2.0630	3.9576	3.4771	1.7485		3.9576	3.4771
H11	3.2043	3.2043	1.0535	3.6238	1.9973	1.9973	3.6253	3.9576	3.6253	3.9576		1.7485
H12	3.1472	3.1472	1.0589	3.6090	2.0630	2.0630	3.9576	3.4771	3.9576	3.4771	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.613	C1	O5	C3	119.613
C2	O6	C3	119.613	O4	C1	O5	119.288
O4	C1	H7	103.982	O4	C1	H8	108.836
O4	C2	O6	119.288	O4	C2	H9	103.982
O4	C2	H10	108.836	O5	C1	H7	103.982
O5	C1	H8	108.836	O5	C3	O6	119.288
O5	C3	H11	103.982	O5	C3	H12	108.836
O6	C2	H9	103.982	O6	C2	H10	108.836
O6	C3	H11	103.982	O6	C3	H12	108.836
H7	C1	H8	111.732	H9	C2	H10	111.732
H11	C3	H12	111.732

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

using model chemistry: B2PLYP/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	0.159
2	C	0.159
3	C	0.159
4	O	-0.318
5	O	-0.318
6	O	-0.318
7	H	0.114
8	H	0.044
9	H	0.114
10	H	0.044
11	H	0.114
12	H	0.044

<r²>	126.185
(<r²>)^1/2	11.233

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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