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	hartrees
Energy at 0K	-343.418009
Energy at 298.15K
HF Energy	-343.418009
Nuclear repulsion energy	268.229250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	3103	8.79
2	A₁	2893	2893	205.36
3	A₁	1469	1469	5.82
4	A₁	1201	1201	18.48
5	A₁	944	944	67.68
6	A₁	728	728	0.03
7	A₁	463	463	18.35
8	A₂	1349	1349	0.00
9	A₂	1204	1204	0.00
10	A₂	853	853	0.00
11	E	3100	3100	32.67
11	E	3100	3100	32.68
12	E	2876	2876	30.86
12	E	2876	2876	30.87
13	E	1450	1450	1.65
13	E	1450	1450	1.65
14	E	1384	1384	16.40
14	E	1384	1384	16.40
15	E	1285	1285	0.88
15	E	1285	1285	0.88
16	E	1135	1135	179.75
16	E	1135	1135	179.74
17	E	1036	1036	79.95
17	E	1036	1036	79.97
18	E	907	907	65.87
18	E	907	907	65.83
19	E	515	515	6.87
19	E	515	515	6.87
20	E	293	293	0.08
20	E	293	293	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.339	0.184
C2	-1.160	-0.669	0.184
C3	1.160	-0.669	0.184
O4	-1.176	0.679	-0.268
O5	1.176	0.679	-0.268
O6	0.000	-1.358	-0.268
H7	0.000	2.346	-0.251
H8	0.000	1.377	1.297
H9	-2.032	-1.173	-0.251
H10	-1.193	-0.689	1.297
H11	2.032	-1.173	-0.251
H12	1.193	-0.689	1.297

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3192	2.3192	1.4221	1.4221	2.7342	1.0969	1.1136	3.2599	2.6023	3.2599	2.6023
C2	2.3192		2.3192	1.4221	2.7342	1.4221	3.2599	2.6023	1.0969	1.1136	3.2599	2.6023
C3	2.3192	2.3192		2.7342	1.4221	1.4221	3.2599	2.6023	3.2599	2.6023	1.0969	1.1136
O4	1.4221	1.4221	2.7342		2.3513	2.3513	2.0401	2.0783	2.0401	2.0783	3.7035	3.1508
O5	1.4221	2.7342	1.4221	2.3513		2.3513	2.0401	2.0783	3.7035	3.1508	2.0401	2.0783
O6	2.7342	1.4221	1.4221	2.3513	2.3513		3.7035	3.1508	2.0401	2.0783	2.0401	2.0783
H7	1.0969	3.2599	3.2599	2.0401	2.0401	3.7035		1.8262	4.0633	3.6093	4.0633	3.6093
H8	1.1136	2.6023	2.6023	2.0783	2.0783	3.1508	1.8262		3.6093	2.3853	3.6093	2.3853
H9	3.2599	1.0969	3.2599	2.0401	3.7035	2.0401	4.0633	3.6093		1.8262	4.0633	3.6093
H10	2.6023	1.1136	2.6023	2.0783	3.1508	2.0783	3.6093	2.3853	1.8262		3.6093	2.3853
H11	3.2599	3.2599	1.0969	3.7035	2.0401	2.0401	4.0633	3.6093	4.0633	3.6093		1.8262
H12	2.6023	2.6023	1.1136	3.1508	2.0783	2.0783	3.6093	2.3853	3.6093	2.3853	1.8262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.254	C1	O5	C3	109.254
C2	O6	C3	109.254	O4	C1	O5	111.523
O4	C1	H7	107.463	O4	C1	H8	109.487
O4	C2	O6	111.523	O4	C2	H9	107.462
O4	C2	H10	109.487	O5	C1	H7	107.463
O5	C1	H8	109.487	O5	C3	O6	111.523
O5	C3	H11	107.462	O5	C3	H12	109.487
O6	C2	H9	107.462	O6	C2	H10	109.487
O6	C3	H11	107.462	O6	C3	H12	109.487
H7	C1	H8	111.405	H9	C2	H10	111.405
H11	C3	H12	111.405

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

using model chemistry: B97D3/aug-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	1.191
2	C	1.191
3	C	1.191
4	O	-0.498
5	O	-0.498
6	O	-0.498
7	H	-0.457
8	H	-0.236
9	H	-0.457
10	H	-0.236
11	H	-0.457
12	H	-0.236

<r²>	128.537
(<r²>)^1/2	11.337

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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