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	hartrees
Energy at 0K	-343.177989
Energy at 298.15K	-343.187601
HF Energy	-343.177989
Nuclear repulsion energy	268.781312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3041	10.43
2	A₁	2871	2823	195.35
3	A₁	1486	1462	6.69
4	A₁	1207	1187	18.52
5	A₁	963	947	74.87
6	A₁	732	720	0.56
7	A₁	464	457	16.21
8	A₂	1361	1338	0.00
9	A₂	1215	1195	0.00
10	A₂	888	874	0.00
11	E	3088	3037	34.56
11	E	3088	3037	34.56
12	E	2852	2805	25.20
12	E	2852	2805	25.20
13	E	1470	1446	2.35
13	E	1470	1446	2.35
14	E	1412	1389	31.02
14	E	1412	1389	31.02
15	E	1299	1277	0.31
15	E	1299	1277	0.31
16	E	1150	1131	196.41
16	E	1150	1131	196.41
17	E	1056	1038	60.71
17	E	1056	1038	60.71
18	E	937	922	46.03
18	E	937	922	46.03
19	E	513	505	7.81
19	E	513	505	7.81
20	E	299	294	0.02
20	E	299	294	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.184
C2	-1.151	-0.664	0.184
C3	1.151	-0.664	0.184
O4	-1.176	0.679	-0.271
O5	1.176	0.679	-0.271
O6	0.000	-1.358	-0.271
H7	0.000	2.344	-0.237
H8	0.000	1.361	1.301
H9	-2.030	-1.172	-0.237
H10	-1.179	-0.680	1.301
H11	2.030	-1.172	-0.237
H12	1.179	-0.680	1.301

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3014	2.3014	1.4190	1.4190	2.7255	1.0989	1.1174	3.2482	2.5833	3.2482	2.5833
C2	2.3014		2.3014	1.4190	2.7255	1.4190	3.2482	2.5833	1.0989	1.1174	3.2482	2.5833
C3	2.3014	2.3014		2.7255	1.4190	1.4190	3.2482	2.5833	3.2482	2.5833	1.0989	1.1174
O4	1.4190	1.4190	2.7255		2.3528	2.3528	2.0387	2.0789	2.0387	2.0789	3.7024	3.1412
O5	1.4190	2.7255	1.4190	2.3528		2.3528	2.0387	2.0789	3.7024	3.1412	2.0387	2.0789
O6	2.7255	1.4190	1.4190	2.3528	2.3528		3.7024	3.1412	2.0387	2.0789	2.0387	2.0789
H7	1.0989	3.2482	3.2482	2.0387	2.0387	3.7024		1.8252	4.0597	3.5917	4.0597	3.5917
H8	1.1174	2.5833	2.5833	2.0789	2.0789	3.1412	1.8252		3.5917	2.3571	3.5917	2.3571
H9	3.2482	1.0989	3.2482	2.0387	3.7024	2.0387	4.0597	3.5917		1.8252	4.0597	3.5917
H10	2.5833	1.1174	2.5833	2.0789	3.1412	2.0789	3.5917	2.3571	1.8252		3.5917	2.3571
H11	3.2482	3.2482	1.0989	3.7024	2.0387	2.0387	4.0597	3.5917	4.0597	3.5917		1.8252
H12	2.5833	2.5833	1.1174	3.1412	2.0789	2.0789	3.5917	2.3571	3.5917	2.3571	1.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.379	C1	O5	C3	108.379
C2	O6	C3	108.379	O4	C1	O5	112.002
O4	C1	H7	107.447	O4	C1	H8	109.522
O4	C2	O6	112.002	O4	C2	H9	107.447
O4	C2	H10	109.522	O5	C1	H7	107.447
O5	C1	H8	109.522	O5	C3	O6	112.002
O5	C3	H11	107.447	O5	C3	H12	109.522
O6	C2	H9	107.447	O6	C2	H10	109.522
O6	C3	H11	107.447	O6	C3	H12	109.522
H7	C1	H8	110.877	H9	C2	H10	110.877
H11	C3	H12	110.877

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

using model chemistry: PBEPBEultrafine/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	0.089
2	C	0.089
3	C	0.089
4	O	-0.397
5	O	-0.397
6	O	-0.397
7	H	0.180
8	H	0.129
9	H	0.180
10	H	0.129
11	H	0.180
12	H	0.129

	x	y	z
x	6.443	-0.000	-0.000
y	-0.000	6.444	-0.002
z	-0.000	-0.002	5.292

<r²>	127.520
(<r²>)^1/2	11.292

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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