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	hartrees
Energy at 0K	-341.679844
Energy at 298.15K
HF Energy	-341.679844
Nuclear repulsion energy	273.794769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3333	3026	14.87
2	A₁	3144	2855	228.69
3	A₁	1650	1498	1.64
4	A₁	1358	1233	42.05
5	A₁	1079	980	101.73
6	A₁	847	769	0.79
7	A₁	465	422	25.51
8	A₂	1516	1376	0.00
9	A₂	1360	1235	0.00
10	A₂	1164	1057	0.00
11	E	3328	3022	50.86
11	E	3328	3022	50.86
12	E	3121	2834	29.09
12	E	3121	2834	29.09
13	E	1629	1479	1.55
13	E	1629	1479	1.55
14	E	1578	1433	67.09
14	E	1578	1433	67.09
15	E	1442	1309	7.68
15	E	1442	1309	7.68
16	E	1342	1219	340.88
16	E	1342	1219	340.88
17	E	1183	1074	37.53
17	E	1183	1074	37.53
18	E	1069	970	33.66
18	E	1069	970	33.66
19	E	583	529	8.70
19	E	583	529	8.70
20	E	292	265	0.45
20	E	292	265	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.169
C2	-1.148	-0.663	0.169
C3	1.148	-0.663	0.169
O4	-1.143	0.660	-0.248
O5	1.143	0.660	-0.248
O6	0.000	-1.320	-0.248
H7	0.000	2.308	-0.287
H8	0.000	1.417	1.264
H9	-1.999	-1.154	-0.287
H10	-1.227	-0.708	1.264
H11	1.999	-1.154	-0.287
H12	1.227	-0.708	1.264

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2954	2.2954	1.3870	1.3870	2.6783	1.0836	1.0991	3.2173	2.6155	3.2173	2.6155
C2	2.2954		2.2954	1.3870	2.6783	1.3870	3.2173	2.6155	1.0836	1.0991	3.2173	2.6155
C3	2.2954	2.2954		2.6783	1.3870	1.3870	3.2173	2.6155	3.2173	2.6155	1.0836	1.0991
O4	1.3870	1.3870	2.6783		2.2870	2.2870	2.0062	2.0413	2.0062	2.0413	3.6288	3.1271
O5	1.3870	2.6783	1.3870	2.2870		2.2870	2.0062	2.0413	3.6288	3.1271	2.0062	2.0413
O6	2.6783	1.3870	1.3870	2.2870	2.2870		3.6288	3.1271	2.0062	2.0413	2.0062	2.0413
H7	1.0836	3.2173	3.2173	2.0062	2.0062	3.6288		1.7892	3.9979	3.6072	3.9979	3.6072
H8	1.0991	2.6155	2.6155	2.0413	2.0413	3.1271	1.7892		3.6072	2.4539	3.6072	2.4539
H9	3.2173	1.0836	3.2173	2.0062	3.6288	2.0062	3.9979	3.6072		1.7892	3.9979	3.6072
H10	2.6155	1.0991	2.6155	2.0413	3.1271	2.0413	3.6072	2.4539	1.7892		3.6072	2.4539
H11	3.2173	3.2173	1.0836	3.6288	2.0062	2.0062	3.9979	3.6072	3.9979	3.6072		1.7892
H12	2.6155	2.6155	1.0991	3.1271	2.0413	2.0413	3.6072	2.4539	3.6072	2.4539	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.682	C1	O5	C3	111.682
C2	O6	C3	111.682	O4	C1	O5	111.063
O4	C1	H7	107.966	O4	C1	H8	109.847
O4	C2	O6	111.063	O4	C2	H9	107.966
O4	C2	H10	109.847	O5	C1	H7	107.966
O5	C1	H8	109.847	O5	C3	O6	111.063
O5	C3	H11	107.966	O5	C3	H12	109.847
O6	C2	H9	107.966	O6	C2	H10	109.847
O6	C3	H11	107.966	O6	C3	H12	109.847
H7	C1	H8	110.113	H9	C2	H10	110.113
H11	C3	H12	110.113

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

using model chemistry: HF/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	0.413
2	C	0.413
3	C	0.413
4	O	-0.473
5	O	-0.473
6	O	-0.473
7	H	0.054
8	H	0.006
9	H	0.054
10	H	0.006
11	H	0.054
12	H	0.006

<r²>	124.290
(<r²>)^1/2	11.149

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

using model chemistry: HF/cc-pVDZ

States and conformations

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