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	hartrees
Energy at 0K	-342.637550
Energy at 298.15K
HF Energy	-341.660898
Nuclear repulsion energy	270.697188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3043	12.79
2	A₁	3053	2852	168.13
3	A₁	1585	1481	3.92
4	A₁	1272	1188	22.03
5	A₁	1009	943	80.49
6	A₁	764	714	0.96
7	A₁	484	453	20.30
8	A₂	1430	1336	0.00
9	A₂	1280	1196	0.00
10	A₂	1022	955	0.00
11	E	3254	3040	30.65
11	E	3254	3040	30.65
12	E	3038	2839	21.74
12	E	3038	2839	21.74
13	E	1565	1462	0.02
13	E	1565	1462	0.02
14	E	1484	1387	38.47
14	E	1484	1387	38.47
15	E	1363	1273	1.34
15	E	1363	1273	1.34
16	E	1224	1143	229.10
16	E	1224	1143	229.10
17	E	1113	1040	52.36
17	E	1113	1040	52.36
18	E	986	922	37.04
18	E	986	922	37.04
19	E	530	495	9.89
19	E	530	495	9.89
20	E	308	288	0.12
20	E	308	288	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.185
C2	-1.146	-0.662	0.185
C3	1.146	-0.662	0.185
O4	-1.167	0.674	-0.271
O5	1.167	0.674	-0.271
O6	0.000	-1.347	-0.271
H7	0.000	2.325	-0.229
H8	0.000	1.350	1.285
H9	-2.013	-1.162	-0.229
H10	-1.169	-0.675	1.285
H11	2.013	-1.162	-0.229
H12	1.169	-0.675	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2918	2.2918	1.4109	1.4109	2.7090	1.0836	1.1001	3.2252	2.5630	3.2252	2.5630
C2	2.2918		2.2918	1.4109	2.7090	1.4109	3.2252	2.5630	1.0836	1.1001	3.2252	2.5630
C3	2.2918	2.2918		2.7090	1.4109	1.4109	3.2252	2.5630	3.2252	2.5630	1.0836	1.1001
O4	1.4109	1.4109	2.7090		2.3337	2.3337	2.0221	2.0584	2.0221	2.0584	3.6722	3.1135
O5	1.4109	2.7090	1.4109	2.3337		2.3337	2.0221	2.0584	3.6722	3.1135	2.0221	2.0584
O6	2.7090	1.4109	1.4109	2.3337	2.3337		3.6722	3.1135	2.0221	2.0584	2.0221	2.0584
H7	1.0836	3.2252	3.2252	2.0221	2.0221	3.6722		1.8003	4.0264	3.5575	4.0264	3.5575
H8	1.1001	2.5630	2.5630	2.0584	2.0584	3.1135	1.8003		3.5575	2.3383	3.5575	2.3383
H9	3.2252	1.0836	3.2252	2.0221	3.6722	2.0221	4.0264	3.5575		1.8003	4.0264	3.5575
H10	2.5630	1.1001	2.5630	2.0584	3.1135	2.0584	3.5575	2.3383	1.8003		3.5575	2.3383
H11	3.2252	3.2252	1.0836	3.6722	2.0221	2.0221	4.0264	3.5575	4.0264	3.5575		1.8003
H12	2.5630	2.5630	1.1001	3.1135	2.0584	2.0584	3.5575	2.3383	3.5575	2.3383	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.617	C1	O5	C3	108.617
C2	O6	C3	108.617	O4	C1	O5	111.588
O4	C1	H7	107.589	O4	C1	H8	109.501
O4	C2	O6	111.588	O4	C2	H9	107.589
O4	C2	H10	109.501	O5	C1	H7	107.589
O5	C1	H8	109.501	O5	C3	O6	111.588
O5	C3	H11	107.589	O5	C3	H12	109.501
O6	C2	H9	107.589	O6	C2	H10	109.501
O6	C3	H11	107.589	O6	C3	H12	109.501
H7	C1	H8	111.055	H9	C2	H10	111.055
H11	C3	H12	111.055

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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