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	hartrees
Energy at 0K	-343.272079
Energy at 298.15K
HF Energy	-343.272079
Nuclear repulsion energy	268.954220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	3048	7.45
2	A₁	2853	2827	206.56
3	A₁	1454	1440	7.33
4	A₁	1198	1187	21.10
5	A₁	953	944	81.24
6	A₁	733	727	0.44
7	A₁	459	455	16.52
8	A₂	1347	1335	0.00
9	A₂	1204	1193	0.00
10	A₂	863	856	0.00
11	E	3073	3045	29.86
11	E	3073	3045	29.86
12	E	2835	2809	27.08
12	E	2835	2809	27.07
13	E	1439	1426	4.01
13	E	1439	1426	4.01
14	E	1391	1378	19.35
14	E	1391	1378	19.35
15	E	1287	1275	0.47
15	E	1287	1275	0.47
16	E	1136	1126	187.89
16	E	1136	1126	187.89
17	E	1041	1032	64.37
17	E	1041	1032	64.38
18	E	922	913	55.52
18	E	922	913	55.52
19	E	513	508	7.30
19	E	513	508	7.29
20	E	294	291	0.03
20	E	294	291	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.330	0.184
C2	-1.152	-0.665	0.184
C3	1.152	-0.665	0.184
O4	-1.175	0.678	-0.271
O5	1.175	0.678	-0.271
O6	0.000	-1.357	-0.271
H7	0.000	2.341	-0.237
H8	0.000	1.359	1.299
H9	-2.028	-1.171	-0.237
H10	-1.177	-0.680	1.299
H11	2.028	-1.171	-0.237
H12	1.177	-0.680	1.299

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3033	2.3033	1.4185	1.4185	2.7246	1.0960	1.1153	3.2468	2.5820	3.2468	2.5820
C2	2.3033		2.3033	1.4185	2.7246	1.4185	3.2468	2.5820	1.0960	1.1153	3.2468	2.5820
C3	2.3033	2.3033		2.7246	1.4185	1.4185	3.2468	2.5820	3.2468	2.5820	1.0960	1.1153
O4	1.4185	1.4185	2.7246		2.3496	2.3496	2.0364	2.0761	2.0364	2.0761	3.6980	3.1372
O5	1.4185	2.7246	1.4185	2.3496		2.3496	2.0364	2.0761	3.6980	3.1372	2.0364	2.0761
O6	2.7246	1.4185	1.4185	2.3496	2.3496		3.6980	3.1372	2.0364	2.0761	2.0364	2.0761
H7	1.0960	3.2468	3.2468	2.0364	2.0364	3.6980		1.8236	4.0553	3.5880	4.0553	3.5880
H8	1.1153	2.5820	2.5820	2.0761	2.0761	3.1372	1.8236		3.5880	2.3545	3.5880	2.3545
H9	3.2468	1.0960	3.2468	2.0364	3.6980	2.0364	4.0553	3.5880		1.8236	4.0553	3.5880
H10	2.5820	1.1153	2.5820	2.0761	3.1372	2.0761	3.5880	2.3545	1.8236		3.5880	2.3545
H11	3.2468	3.2468	1.0960	3.6980	2.0364	2.0364	4.0553	3.5880	4.0553	3.5880		1.8236
H12	2.5820	2.5820	1.1153	3.1372	2.0761	2.0761	3.5880	2.3545	3.5880	2.3545	1.8236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.560	C1	O5	C3	108.560
C2	O6	C3	108.560	O4	C1	O5	111.829
O4	C1	H7	107.478	O4	C1	H8	109.463
O4	C2	O6	111.829	O4	C2	H9	107.478
O4	C2	H10	109.463	O5	C1	H7	107.478
O5	C1	H8	109.463	O5	C3	O6	111.829
O5	C3	H11	107.478	O5	C3	H12	109.463
O6	C2	H9	107.478	O6	C2	H10	109.463
O6	C3	H11	107.478	O6	C3	H12	109.463
H7	C1	H8	111.116	H9	C2	H10	111.116
H11	C3	H12	111.116

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

using model chemistry: PBEPBE/6-311G**

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	0.054
2	C	0.054
3	C	0.054
4	O	-0.300
5	O	-0.300
6	O	-0.300
7	H	0.140
8	H	0.105
9	H	0.140
10	H	0.105
11	H	0.140
12	H	0.105

<r²>	127.632
(<r²>)^1/2	11.297

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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