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	hartrees
Energy at 0K	-343.198218
Energy at 298.15K
HF Energy	-343.198218
Nuclear repulsion energy	268.703858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3052	7.99
2	A	2838	2821	203.12
3	A	1423	1415	6.02
4	A	1331	1323	0.00
5	A	1188	1181	8.75
6	A	1188	1181	11.55
7	A	956	950	77.68
8	A	881	876	0.00
9	A	731	727	0.63
10	A	453	451	16.04
11	E	3066	3048	31.74
11	E	3066	3048	31.73
12	E	2819	2803	27.98
12	E	2819	2803	27.99
13	E	1411	1402	6.61
13	E	1411	1402	6.61
14	E	1376	1368	25.66
14	E	1376	1368	25.66
15	E	1270	1262	0.30
15	E	1270	1262	0.30
16	E	1136	1130	215.84
16	E	1136	1130	215.84
17	E	1037	1031	37.69
17	E	1037	1031	37.69
18	E	932	927	45.87
18	E	932	927	45.87
19	E	514	511	6.55
19	E	514	511	6.55
20	E	290	288	0.02
20	E	290	288	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	-1.175	0.678	-0.272
O5	1.175	0.678	-0.272
O6	0.000	-1.357	-0.272
H7	-0.000	2.349	-0.239
H8	0.000	1.364	1.308
H9	-2.034	-1.175	-0.239
H10	-1.181	-0.682	1.308
H11	2.035	-1.174	-0.239
H12	1.181	-0.682	1.308

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3011	2.3011	1.4183	1.4182	2.7237	1.1051	1.1246	3.2535	2.5886	3.2532	2.5886
C2	2.3011		2.3011	1.4182	2.7237	1.4183	3.2532	2.5886	1.1051	1.1246	3.2535	2.5886
C3	2.3011	2.3011		2.7237	1.4183	1.4182	3.2535	2.5886	3.2532	2.5886	1.1051	1.1246
O4	1.4183	1.4182	2.7237		2.3499	2.3499	2.0427	2.0851	2.0430	2.0850	3.7061	3.1462
O5	1.4182	2.7237	1.4183	2.3499		2.3499	2.0430	2.0850	3.7061	3.1462	2.0427	2.0851
O6	2.7237	1.4183	1.4182	2.3499	2.3499		3.7061	3.1462	2.0427	2.0851	2.0430	2.0850
H7	1.1051	3.2532	3.2535	2.0427	2.0430	3.7061		1.8347	4.0689	3.6024	4.0689	3.6027
H8	1.1246	2.5886	2.5886	2.0851	2.0850	3.1462	1.8347		3.6027	2.3624	3.6024	2.3624
H9	3.2535	1.1051	3.2532	2.0430	3.7061	2.0427	4.0689	3.6027		1.8347	4.0689	3.6024
H10	2.5886	1.1246	2.5886	2.0850	3.1462	2.0851	3.6024	2.3624	1.8347		3.6027	2.3624
H11	3.2532	3.2535	1.1051	3.7061	2.0427	2.0430	4.0689	3.6024	4.0689	3.6027		1.8347
H12	2.5886	2.5886	1.1246	3.1462	2.0851	2.0850	3.6027	2.3624	3.6024	2.3624	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.440	C1	O5	C3	108.440
C2	O6	C3	108.440	O4	C1	O5	111.886
O4	C1	H7	107.452	O4	C1	H8	109.626
O4	C2	O6	111.886	O4	C2	H9	107.481
O4	C2	H10	109.627	O5	C1	H7	107.481
O5	C1	H8	109.627	O5	C3	O6	111.886
O5	C3	H11	107.452	O5	C3	H12	109.626
O6	C2	H9	107.452	O6	C2	H10	109.626
O6	C3	H11	107.481	O6	C3	H12	109.627
H7	C1	H8	110.737	H9	C2	H10	110.737
H11	C3	H12	110.737

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.211
2	C	0.211
3	C	0.211
4	O	-0.265
5	O	-0.265
6	O	-0.265
7	H	0.045
8	H	0.008
9	H	0.045
10	H	0.008
11	H	0.045
12	H	0.008

<r²>	127.635
(<r²>)^1/2	11.298

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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