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	hartrees
Energy at 0K	-341.238031
Energy at 298.15K
HF Energy	-341.026535
Nuclear repulsion energy	263.468009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3214	12.17
2	A₁	3005	3005	175.82
3	A₁	1587	1587	10.41
4	A₁	1223	1223	6.19
5	A₁	944	944	75.81
6	A₁	704	704	0.76
7	A₁	439	439	24.36
8	A₂	1408	1408	0.00
9	A₂	1251	1251	0.00
10	A₂	898	898	0.00
11	E	3208	3208	22.80
11	E	3208	3208	22.80
12	E	2989	2989	23.20
12	E	2989	2989	23.20
13	E	1567	1567	0.01
13	E	1567	1567	0.01
14	E	1463	1463	20.61
14	E	1463	1463	20.61
15	E	1330	1330	0.74
15	E	1330	1330	0.74
16	E	1141	1141	119.21
16	E	1141	1141	119.21
17	E	1046	1046	112.24
17	E	1046	1046	112.23
18	E	894	894	20.28
18	E	894	894	20.27
19	E	505	505	13.66
19	E	505	505	13.66
20	E	287	287	0.07
20	E	287	287	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.365	0.190
C2	-1.182	-0.683	0.190
C3	1.182	-0.683	0.190
O4	-1.205	0.696	-0.273
O5	1.205	0.696	-0.273
O6	0.000	-1.391	-0.273
H7	0.000	2.359	-0.244
H8	0.000	1.401	1.291
H9	-2.043	-1.179	-0.244
H10	-1.213	-0.701	1.291
H11	2.043	-1.179	-0.244
H12	1.213	-0.701	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3644	2.3644	1.4542	1.4542	2.7952	1.0844	1.1012	3.2917	2.6363	3.2917	2.6363
C2	2.3644		2.3644	1.4542	2.7952	1.4542	3.2917	2.6363	1.0844	1.1012	3.2917	2.6363
C3	2.3644	2.3644		2.7952	1.4542	1.4542	3.2917	2.6363	3.2917	2.6363	1.0844	1.1012
O4	1.4542	1.4542	2.7952		2.4101	2.4101	2.0539	2.0966	2.0539	2.0966	3.7503	3.2006
O5	1.4542	2.7952	1.4542	2.4101		2.4101	2.0539	2.0966	3.7503	3.2006	2.0539	2.0966
O6	2.7952	1.4542	1.4542	2.4101	2.4101		3.7503	3.2006	2.0539	2.0966	2.0539	2.0966
H7	1.0844	3.2917	3.2917	2.0539	2.0539	3.7503		1.8092	4.0854	3.6314	4.0854	3.6314
H8	1.1012	2.6363	2.6363	2.0966	2.0966	3.2006	1.8092		3.6314	2.4267	3.6314	2.4267
H9	3.2917	1.0844	3.2917	2.0539	3.7503	2.0539	4.0854	3.6314		1.8092	4.0854	3.6314
H10	2.6363	1.1012	2.6363	2.0966	3.2006	2.0966	3.6314	2.4267	1.8092		3.6314	2.4267
H11	3.2917	3.2917	1.0844	3.7503	2.0539	2.0539	4.0854	3.6314	4.0854	3.6314		1.8092
H12	2.6363	2.6363	1.1012	3.2006	2.0966	2.0966	3.6314	2.4267	3.6314	2.4267	1.8092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.765	C1	O5	C3	108.765
C2	O6	C3	108.765	O4	C1	O5	111.921
O4	C1	H7	107.107	O4	C1	H8	109.479
O4	C2	O6	111.921	O4	C2	H9	107.107
O4	C2	H10	109.479	O5	C1	H7	107.107
O5	C1	H8	109.479	O5	C3	O6	111.921
O5	C3	H11	107.107	O5	C3	H12	109.479
O6	C2	H9	107.107	O6	C2	H10	109.479
O6	C3	H11	107.107	O6	C3	H12	109.479
H7	C1	H8	111.734	H9	C2	H10	111.735
H11	C3	H12	111.735

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

using model chemistry: B2PLYP/3-21G*

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	0.090
2	C	0.090
3	C	0.090
4	O	-0.498
5	O	-0.498
6	O	-0.498
7	H	0.233
8	H	0.175
9	H	0.233
10	H	0.175
11	H	0.233
12	H	0.175

<r²>	132.191
(<r²>)^1/2	11.497

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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