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	hartrees
Energy at 0K	-343.609966
Energy at 298.15K
HF Energy	-343.609966
Nuclear repulsion energy	272.452842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3160	4.79
2	A₁	2963	2963	172.53
3	A₁	1525	1525	5.80
4	A₁	1253	1253	22.05
5	A₁	1009	1009	75.76
6	A₁	775	775	0.81
7	A₁	464	464	18.75
8	A₂	1409	1409	0.00
9	A₂	1260	1260	0.00
10	A₂	994	994	0.00
11	E	3157	3157	27.24
11	E	3157	3157	27.24
12	E	2948	2948	23.47
12	E	2948	2948	23.48
13	E	1508	1508	3.07
13	E	1508	1508	3.07
14	E	1447	1447	17.95
14	E	1447	1447	17.95
15	E	1341	1341	2.58
15	E	1341	1341	2.58
16	E	1216	1216	243.09
16	E	1216	1216	243.08
17	E	1097	1097	40.53
17	E	1097	1097	40.53
18	E	983	983	52.27
18	E	983	983	52.27
19	E	538	538	8.09
19	E	538	538	8.09
20	E	298	298	0.05
20	E	298	298	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.178
C2	-1.143	-0.660	0.178
C3	1.143	-0.660	0.178
O4	-1.155	0.667	-0.262
O5	1.155	0.667	-0.262
O6	0.000	-1.334	-0.262
H7	0.000	2.320	-0.246
H8	0.000	1.365	1.279
H9	-2.009	-1.160	-0.246
H10	-1.182	-0.682	1.279
H11	2.009	-1.160	-0.246
H12	1.182	-0.682	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2864	2.2864	1.3980	1.3980	2.6899	1.0858	1.1025	3.2195	2.5729	3.2195	2.5729
C2	2.2864		2.2864	1.3980	2.6899	1.3980	3.2195	2.5729	1.0858	1.1025	3.2195	2.5729
C3	2.2864	2.2864		2.6899	1.3980	1.3980	3.2195	2.5729	3.2195	2.5729	1.0858	1.1025
O4	1.3980	1.3980	2.6899		2.3099	2.3099	2.0164	2.0489	2.0164	2.0489	3.6532	3.1077
O5	1.3980	2.6899	1.3980	2.3099		2.3099	2.0164	2.0489	3.6532	3.1077	2.0164	2.0489
O6	2.6899	1.3980	1.3980	2.3099	2.3099		3.6532	3.1077	2.0164	2.0489	2.0164	2.0489
H7	1.0858	3.2195	3.2195	2.0164	2.0164	3.6532		1.8000	4.0176	3.5688	4.0176	3.5688
H8	1.1025	2.5729	2.5729	2.0489	2.0489	3.1077	1.8000		3.5688	2.3636	3.5688	2.3636
H9	3.2195	1.0858	3.2195	2.0164	3.6532	2.0164	4.0176	3.5688		1.8000	4.0176	3.5688
H10	2.5729	1.1025	2.5729	2.0489	3.1077	2.0489	3.5688	2.3636	1.8000		3.5688	2.3636
H11	3.2195	3.2195	1.0858	3.6532	2.0164	2.0164	4.0176	3.5688	4.0176	3.5688		1.8000
H12	2.5729	2.5729	1.1025	3.1077	2.0489	2.0489	3.5688	2.3636	3.5688	2.3636	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.718	C1	O5	C3	109.718
C2	O6	C3	109.718	O4	C1	O5	111.409
O4	C1	H7	107.885	O4	C1	H8	109.483
O4	C2	O6	111.409	O4	C2	H9	107.885
O4	C2	H10	109.483	O5	C1	H7	107.885
O5	C1	H8	109.483	O5	C3	O6	111.409
O5	C3	H11	107.885	O5	C3	H12	109.483
O6	C2	H9	107.885	O6	C2	H10	109.483
O6	C3	H11	107.885	O6	C3	H12	109.483
H7	C1	H8	110.679	H9	C2	H10	110.679
H11	C3	H12	110.679

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.477
2	C	0.477
3	C	0.477
4	O	-0.691
5	O	-0.691
6	O	-0.691
7	H	0.098
8	H	0.116
9	H	0.098
10	H	0.116
11	H	0.098
12	H	0.116

<r²>	125.103
(<r²>)^1/2	11.185

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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