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	hartrees
Energy at 0K	-342.670947
Energy at 298.15K
HF Energy	-341.676212
Nuclear repulsion energy	270.785284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3057	10.52
2	A₁	2999	2869	188.60
3	A₁	1535	1468	2.58
4	A₁	1271	1216	28.10
5	A₁	1020	976	84.61
6	A₁	782	749	1.28
7	A₁	475	455	20.61
8	A₂	1417	1356	0.00
9	A₂	1272	1217	0.00
10	A₂	1077	1030	0.00
11	E	3191	3053	37.57
11	E	3191	3053	37.57
12	E	2980	2851	22.69
12	E	2980	2851	22.69
13	E	1517	1451	1.99
13	E	1517	1451	1.99
14	E	1474	1410	48.86
14	E	1474	1410	48.86
15	E	1353	1295	3.59
15	E	1353	1295	3.59
16	E	1239	1186	260.28
16	E	1239	1186	260.28
17	E	1105	1057	28.17
17	E	1105	1057	28.18
18	E	1011	967	25.95
18	E	1011	967	25.95
19	E	544	520	8.00
19	E	544	520	8.00
20	E	301	288	0.25
20	E	301	288	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.180
C2	-1.146	-0.662	0.180
C3	1.146	-0.662	0.180
O4	-1.163	0.671	-0.267
O5	1.163	0.671	-0.267
O6	0.000	-1.343	-0.267
H7	0.000	2.336	-0.245
H8	0.000	1.370	1.294
H9	-2.023	-1.168	-0.245
H10	-1.186	-0.685	1.294
H11	2.023	-1.168	-0.245
H12	1.186	-0.685	1.294

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2917	2.2917	1.4061	1.4061	2.7033	1.0982	1.1149	3.2369	2.5846	3.2369	2.5846
C2	2.2917		2.2917	1.4061	2.7033	1.4061	3.2369	2.5846	1.0982	1.1149	3.2369	2.5846
C3	2.2917	2.2917		2.7033	1.4061	1.4061	3.2369	2.5846	3.2369	2.5846	1.0982	1.1149
O4	1.4061	1.4061	2.7033		2.3261	2.3261	2.0305	2.0681	2.0305	2.0681	3.6787	3.1298
O5	1.4061	2.7033	1.4061	2.3261		2.3261	2.0305	2.0681	3.6787	3.1298	2.0305	2.0681
O6	2.7033	1.4061	1.4061	2.3261	2.3261		3.6787	3.1298	2.0305	2.0681	2.0305	2.0681
H7	1.0982	3.2369	3.2369	2.0305	2.0305	3.6787		1.8170	4.0456	3.5916	4.0456	3.5916
H8	1.1149	2.5846	2.5846	2.0681	2.0681	3.1298	1.8170		3.5916	2.3725	3.5916	2.3725
H9	3.2369	1.0982	3.2369	2.0305	3.6787	2.0305	4.0456	3.5916		1.8170	4.0456	3.5916
H10	2.5846	1.1149	2.5846	2.0681	3.1298	2.0681	3.5916	2.3725	1.8170		3.5916	2.3725
H11	3.2369	3.2369	1.0982	3.6787	2.0305	2.0305	4.0456	3.5916	4.0456	3.5916		1.8170
H12	2.5846	2.5846	1.1149	3.1298	2.0681	2.0681	3.5916	2.3725	3.5916	2.3725	1.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.157	C1	O5	C3	109.157
C2	O6	C3	109.157	O4	C1	O5	111.607
O4	C1	H7	107.713	O4	C1	H8	109.699
O4	C2	O6	111.607	O4	C2	H9	107.713
O4	C2	H10	109.699	O5	C1	H7	107.713
O5	C1	H8	109.699	O5	C3	O6	111.607
O5	C3	H11	107.713	O5	C3	H12	109.699
O6	C2	H9	107.713	O6	C2	H10	109.699
O6	C3	H11	107.713	O6	C3	H12	109.699
H7	C1	H8	110.374	H9	C2	H10	110.374
H11	C3	H12	110.374

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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