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	hartrees
Energy at 0K	-339.037762
Energy at 298.15K
HF Energy	-339.037762
Nuclear repulsion energy	260.178659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3378	3014	5.93
2	A	3169	2828	60.50
3	A	1614	1440	3.99
4	A	1402	1251	0.00
5	A	1273	1136	0.00
6	A	1254	1119	4.73
7	A	1042	930	0.00
8	A	961	858	23.32
9	A	705	629	6.13
10	A	462	412	12.99
11	E	3373	3010	0.11
11	E	3373	3010	0.11
12	E	3167	2826	16.32
12	E	3167	2826	16.32
13	E	1608	1435	1.09
13	E	1608	1435	1.09
14	E	1499	1338	30.23
14	E	1499	1338	30.23
15	E	1360	1214	2.28
15	E	1360	1214	2.28
16	E	1169	1043	69.84
16	E	1169	1043	69.84
17	E	1084	968	7.37
17	E	1084	968	7.37
18	E	963	859	8.51
18	E	963	859	8.51
19	E	513	458	5.75
19	E	513	458	5.75
20	E	294	262	0.45
20	E	294	262	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.354	0.207
C2	-1.173	-0.677	0.207
C3	1.173	-0.677	0.207
O4	-1.227	0.708	-0.299
O5	1.227	0.708	-0.299
O6	-0.000	-1.417	-0.299
H7	0.000	2.397	-0.183
H8	0.000	1.368	1.333
H9	-2.076	-1.198	-0.183
H10	-1.185	-0.684	1.333
H11	2.076	-1.198	-0.183
H12	1.185	-0.684	1.333

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3457	2.3457	1.4761	1.4761	2.8169	1.1130	1.1255	3.3131	2.6125	3.3130	2.6125
C2	2.3457		2.3457	1.4761	2.8169	1.4761	3.3130	2.6125	1.1130	1.1255	3.3131	2.6125
C3	2.3457	2.3457		2.8169	1.4761	1.4761	3.3131	2.6125	3.3130	2.6125	1.1130	1.1255
O4	1.4761	1.4761	2.8169		2.4539	2.4539	2.0903	2.1454	2.0904	2.1454	3.8153	3.2276
O5	1.4761	2.8169	1.4761	2.4539		2.4539	2.0904	2.1454	3.8153	3.2276	2.0903	2.1454
O6	2.8169	1.4761	1.4761	2.4539	2.4539		3.8153	3.2276	2.0903	2.1454	2.0904	2.1454
H7	1.1130	3.3130	3.3131	2.0903	2.0904	3.8153		1.8315	4.1513	3.6319	4.1513	3.6320
H8	1.1255	2.6125	2.6125	2.1454	2.1454	3.2276	1.8315		3.6320	2.3696	3.6319	2.3696
H9	3.3131	1.1130	3.3130	2.0904	3.8153	2.0903	4.1513	3.6320		1.8315	4.1513	3.6319
H10	2.6125	1.1255	2.6125	2.1454	3.2276	2.1454	3.6319	2.3696	1.8315		3.6320	2.3696
H11	3.3130	3.3131	1.1130	3.8153	2.0903	2.0904	4.1513	3.6319	4.1513	3.6320		1.8315
H12	2.6125	2.6125	1.1255	3.2276	2.1454	2.1454	3.6320	2.3696	3.6319	2.3696	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	105.226	C1	O5	C3	105.226
C2	O6	C3	105.226	O4	C1	O5	112.446
O4	C1	H7	106.838	O4	C1	H8	110.381
O4	C2	O6	112.446	O4	C2	H9	106.846
O4	C2	H10	110.385	O5	C1	H7	106.846
O5	C1	H8	110.385	O5	C3	O6	112.446
O5	C3	H11	106.838	O5	C3	H12	110.381
O6	C2	H9	106.838	O6	C2	H10	110.381
O6	C3	H11	106.846	O6	C3	H12	110.385
H7	C1	H8	109.801	H9	C2	H10	109.801
H11	C3	H12	109.801

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

using model chemistry: B3LYP/STO-3G

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	0.027
2	C	0.027
3	C	0.027
4	O	-0.186
5	O	-0.186
6	O	-0.186
7	H	0.094
8	H	0.065
9	H	0.094
10	H	0.065
11	H	0.094
12	H	0.065

<r²>	132.744
(<r²>)^1/2	11.521

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

using model chemistry: B3LYP/STO-3G

States and conformations

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