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	hartrees
Energy at 0K	-343.572656
Energy at 298.15K
HF Energy	-343.572656
Nuclear repulsion energy	269.930985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3029	12.06
2	A₁	2953	2838	192.60
3	A₁	1535	1475	4.79
4	A₁	1247	1198	22.17
5	A₁	989	950	80.23
6	A₁	757	727	0.43
7	A₁	458	440	19.05
8	A₂	1406	1350	0.00
9	A₂	1252	1203	0.00
10	A₂	957	919	0.00
11	E	3149	3025	35.85
11	E	3149	3025	35.85
12	E	2934	2819	26.15
12	E	2934	2819	26.15
13	E	1517	1457	0.84
13	E	1517	1457	0.84
14	E	1457	1400	36.66
14	E	1457	1400	36.66
15	E	1334	1282	0.86
15	E	1334	1282	0.86
16	E	1194	1147	222.47
16	E	1194	1147	222.47
17	E	1088	1045	62.27
17	E	1088	1045	62.27
18	E	960	922	43.56
18	E	960	922	43.56
19	E	529	509	8.13
19	E	529	509	8.13
20	E	293	282	0.09
20	E	293	282	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.332	0.179
C2	-1.154	-0.666	0.179
C3	1.154	-0.666	0.179
O4	-1.168	0.674	-0.263
O5	1.168	0.674	-0.263
O6	0.000	-1.349	-0.263
H7	0.000	2.332	-0.254
H8	0.000	1.387	1.285
H9	-2.020	-1.166	-0.254
H10	-1.201	-0.694	1.285
H11	2.020	-1.166	-0.254
H12	1.201	-0.694	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3072	2.3072	1.4117	1.4117	2.7172	1.0901	1.1067	3.2418	2.6015	3.2418	2.6015
C2	2.3072		2.3072	1.4117	2.7172	1.4117	3.2418	2.6015	1.0901	1.1067	3.2418	2.6015
C3	2.3072	2.3072		2.7172	1.4117	1.4117	3.2418	2.6015	3.2418	2.6015	1.0901	1.1067
O4	1.4117	1.4117	2.7172		2.3362	2.3362	2.0282	2.0660	2.0282	2.0660	3.6812	3.1434
O5	1.4117	2.7172	1.4117	2.3362		2.3362	2.0282	2.0660	3.6812	3.1434	2.0282	2.0660
O6	2.7172	1.4117	1.4117	2.3362	2.3362		3.6812	3.1434	2.0282	2.0660	2.0282	2.0660
H7	1.0901	3.2418	3.2418	2.0282	2.0282	3.6812		1.8057	4.0398	3.6009	4.0398	3.6009
H8	1.1067	2.6015	2.6015	2.0660	2.0660	3.1434	1.8057		3.6009	2.4025	3.6009	2.4025
H9	3.2418	1.0901	3.2418	2.0282	3.6812	2.0282	4.0398	3.6009		1.8057	4.0398	3.6009
H10	2.6015	1.1067	2.6015	2.0660	3.1434	2.0660	3.6009	2.4025	1.8057		3.6009	2.4025
H11	3.2418	3.2418	1.0901	3.6812	2.0282	2.0282	4.0398	3.6009	4.0398	3.6009		1.8057
H12	2.6015	2.6015	1.1067	3.1434	2.0660	2.0660	3.6009	2.4025	3.6009	2.4025	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.608	C1	O5	C3	109.608
C2	O6	C3	109.608	O4	C1	O5	111.678
O4	C1	H7	107.634	O4	C1	H8	109.649
O4	C2	O6	111.678	O4	C2	H9	107.634
O4	C2	H10	109.649	O5	C1	H7	107.634
O5	C1	H8	109.649	O5	C3	O6	111.678
O5	C3	H11	107.634	O5	C3	H12	109.649
O6	C2	H9	107.634	O6	C2	H10	109.649
O6	C3	H11	107.634	O6	C3	H12	109.649
H7	C1	H8	110.564	H9	C2	H10	110.564
H11	C3	H12	110.564

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

using model chemistry: B3LYPultrafine/6-31G**

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	0.262
2	C	0.262
3	C	0.262
4	O	-0.466
5	O	-0.466
6	O	-0.466
7	H	0.125
8	H	0.080
9	H	0.125
10	H	0.080
11	H	0.125
12	H	0.080

<r²>	126.841
(<r²>)^1/2	11.262

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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