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	hartrees
Energy at 0K	-343.572648
Energy at 298.15K
HF Energy	-343.572648
Nuclear repulsion energy	269.942699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3030	12.01
2	A₁	2953	2837	192.88
3	A₁	1534	1474	4.72
4	A₁	1246	1197	22.25
5	A₁	989	950	80.26
6	A₁	757	728	0.44
7	A₁	457	439	18.96
8	A₂	1405	1350	0.00
9	A₂	1251	1202	0.00
10	A₂	957	919	0.00
11	E	3149	3026	35.92
11	E	3149	3026	35.94
12	E	2934	2819	26.17
12	E	2934	2819	26.16
13	E	1516	1456	0.78
13	E	1516	1456	0.77
14	E	1457	1400	36.91
14	E	1457	1400	36.91
15	E	1334	1281	0.78
15	E	1334	1281	0.78
16	E	1194	1148	223.75
16	E	1194	1148	223.74
17	E	1088	1045	61.12
17	E	1088	1045	61.12
18	E	959	921	43.55
18	E	959	921	43.55
19	E	529	508	8.07
19	E	529	508	8.07
20	E	291	279	0.09
20	E	291	279	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.332	0.179
C2	-1.154	-0.666	0.179
C3	1.154	-0.666	0.179
O4	-1.168	0.674	-0.263
O5	1.168	0.674	-0.263
O6	0.000	-1.349	-0.263
H7	0.000	2.332	-0.254
H8	0.000	1.388	1.285
H9	-2.020	-1.166	-0.254
H10	-1.202	-0.694	1.285
H11	2.020	-1.166	-0.254
H12	1.202	-0.694	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3072	2.3072	1.4116	1.4116	2.7170	1.0901	1.1068	3.2417	2.6020	3.2417	2.6020
C2	2.3072		2.3072	1.4116	2.7170	1.4116	3.2417	2.6020	1.0901	1.1068	3.2417	2.6020
C3	2.3072	2.3072		2.7170	1.4116	1.4116	3.2417	2.6020	3.2417	2.6020	1.0901	1.1068
O4	1.4116	1.4116	2.7170		2.3361	2.3361	2.0280	2.0660	2.0280	2.0660	3.6810	3.1438
O5	1.4116	2.7170	1.4116	2.3361		2.3361	2.0280	2.0660	3.6810	3.1438	2.0280	2.0660
O6	2.7170	1.4116	1.4116	2.3361	2.3361		3.6810	3.1438	2.0280	2.0660	2.0280	2.0660
H7	1.0901	3.2417	3.2417	2.0280	2.0280	3.6810		1.8057	4.0396	3.6013	4.0396	3.6013
H8	1.1068	2.6020	2.6020	2.0660	2.0660	3.1438	1.8057		3.6013	2.4035	3.6013	2.4035
H9	3.2417	1.0901	3.2417	2.0280	3.6810	2.0280	4.0396	3.6013		1.8057	4.0396	3.6013
H10	2.6020	1.1068	2.6020	2.0660	3.1438	2.0660	3.6013	2.4035	1.8057		3.6013	2.4035
H11	3.2417	3.2417	1.0901	3.6810	2.0280	2.0280	4.0396	3.6013	4.0396	3.6013		1.8057
H12	2.6020	2.6020	1.1068	3.1438	2.0660	2.0660	3.6013	2.4035	3.6013	2.4035	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.618	C1	O5	C3	109.618
C2	O6	C3	109.618	O4	C1	O5	111.680
O4	C1	H7	107.629	O4	C1	H8	109.657
O4	C2	O6	111.680	O4	C2	H9	107.629
O4	C2	H10	109.657	O5	C1	H7	107.629
O5	C1	H8	109.657	O5	C3	O6	111.680
O5	C3	H11	107.629	O5	C3	H12	109.657
O6	C2	H9	107.629	O6	C2	H10	109.657
O6	C3	H11	107.629	O6	C3	H12	109.657
H7	C1	H8	110.554	H9	C2	H10	110.554
H11	C3	H12	110.554

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.262
2	C	0.262
3	C	0.262
4	O	-0.466
5	O	-0.466
6	O	-0.466
7	H	0.125
8	H	0.080
9	H	0.125
10	H	0.080
11	H	0.125
12	H	0.080

<r²>	126.835
(<r²>)^1/2	11.262

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

using model chemistry: B3LYP/6-31G**

States and conformations

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