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	hartrees
Energy at 0K	-343.192686
Energy at 298.15K
HF Energy	-343.192686
Nuclear repulsion energy	271.858683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3042	10.57
2	A₁	2981	2841	186.71
3	A₁	1547	1475	5.42
4	A₁	1259	1200	23.88
5	A₁	1018	970	84.03
6	A₁	775	739	1.29
7	A₁	471	449	18.88
8	A₂	1417	1350	0.00
9	A₂	1269	1209	0.00
10	A₂	1020	972	0.00
11	E	3188	3039	34.60
11	E	3188	3039	34.60
12	E	2963	2824	23.01
12	E	2963	2824	23.01
13	E	1529	1457	2.46
13	E	1529	1457	2.46
14	E	1471	1402	37.60
14	E	1471	1402	37.60
15	E	1353	1290	1.75
15	E	1353	1290	1.75
16	E	1229	1171	255.82
16	E	1229	1171	255.82
17	E	1108	1056	34.06
17	E	1108	1056	34.06
18	E	1001	954	38.61
18	E	1001	954	38.61
19	E	537	511	9.01
19	E	537	511	9.01
20	E	303	289	0.07
20	E	303	289	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.319	0.179
C2	-1.142	-0.659	0.179
C3	1.142	-0.659	0.179
O4	-1.160	0.670	-0.265
O5	1.160	0.670	-0.265
O6	0.000	-1.339	-0.265
H7	0.000	2.323	-0.244
H8	0.000	1.362	1.286
H9	-2.012	-1.162	-0.244
H10	-1.179	-0.681	1.286
H11	2.012	-1.162	-0.244
H12	1.179	-0.681	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2838	2.2838	1.4010	1.4010	2.6944	1.0901	1.1076	3.2215	2.5717	3.2215	2.5717
C2	2.2838		2.2838	1.4010	2.6944	1.4010	3.2215	2.5717	1.0901	1.1076	3.2215	2.5717
C3	2.2838	2.2838		2.6944	1.4010	1.4010	3.2215	2.5717	3.2215	2.5717	1.0901	1.1076
O4	1.4010	1.4010	2.6944		2.3195	2.3195	2.0199	2.0561	2.0199	2.0561	3.6625	3.1143
O5	1.4010	2.6944	1.4010	2.3195		2.3195	2.0199	2.0561	3.6625	3.1143	2.0199	2.0561
O6	2.6944	1.4010	1.4010	2.3195	2.3195		3.6625	3.1143	2.0199	2.0561	2.0199	2.0561
H7	1.0901	3.2215	3.2215	2.0199	2.0199	3.6625		1.8067	4.0240	3.5715	4.0240	3.5715
H8	1.1076	2.5717	2.5717	2.0561	2.0561	3.1143	1.8067		3.5715	2.3588	3.5715	2.3588
H9	3.2215	1.0901	3.2215	2.0199	3.6625	2.0199	4.0240	3.5715		1.8067	4.0240	3.5715
H10	2.5717	1.1076	2.5717	2.0561	3.1143	2.0561	3.5715	2.3588	1.8067		3.5715	2.3588
H11	3.2215	3.2215	1.0901	3.6625	2.0199	2.0199	4.0240	3.5715	4.0240	3.5715		1.8067
H12	2.5717	2.5717	1.1076	3.1143	2.0561	2.0561	3.5715	2.3588	3.5715	2.3588	1.8067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.183	C1	O5	C3	109.183
C2	O6	C3	109.183	O4	C1	O5	111.742
O4	C1	H7	107.704	O4	C1	H8	109.539
O4	C2	O6	111.742	O4	C2	H9	107.704
O4	C2	H10	109.539	O5	C1	H7	107.704
O5	C1	H8	109.539	O5	C3	O6	111.742
O5	C3	H11	107.704	O5	C3	H12	109.539
O6	C2	H9	107.704	O6	C2	H10	109.539
O6	C3	H11	107.704	O6	C3	H12	109.539
H7	C1	H8	110.589	H9	C2	H10	110.589
H11	C3	H12	110.589

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

using model chemistry: PBE1PBE/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	0.110
2	C	0.110
3	C	0.110
4	O	-0.452
5	O	-0.452
6	O	-0.452
7	H	0.199
8	H	0.144
9	H	0.199
10	H	0.144
11	H	0.199
12	H	0.144

<r²>	125.175
(<r²>)^1/2	11.188

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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