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	hartrees
Energy at 0K	-343.500532
Energy at 298.15K
HF Energy	-343.500532
Nuclear repulsion energy	271.447143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3041	5.66
2	A₁	2987	2843	185.34
3	A₁	1528	1454	5.55
4	A₁	1247	1187	23.80
5	A₁	1006	957	82.51
6	A₁	770	733	0.99
7	A₁	464	441	20.04
8	A₂	1408	1340	0.00
9	A₂	1258	1197	0.00
10	A₂	1007	958	0.00
11	E	3193	3039	24.87
11	E	3193	3039	24.85
12	E	2972	2829	24.56
12	E	2972	2829	24.55
13	E	1510	1437	3.04
13	E	1510	1437	3.04
14	E	1450	1380	28.64
14	E	1450	1380	28.64
15	E	1340	1276	2.13
15	E	1340	1276	2.13
16	E	1219	1161	260.25
16	E	1219	1161	260.24
17	E	1094	1042	35.30
17	E	1094	1042	35.29
18	E	982	935	53.88
18	E	982	935	53.88
19	E	532	507	9.09
19	E	532	507	9.09
20	E	295	281	0.10
20	E	295	281	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.179
C2	-1.148	-0.663	0.179
C3	1.148	-0.663	0.179
O4	-1.159	0.669	-0.263
O5	1.159	0.669	-0.263
O6	0.000	-1.339	-0.263
H7	0.000	2.325	-0.252
H8	0.000	1.373	1.283
H9	-2.013	-1.162	-0.252
H10	-1.189	-0.686	1.283
H11	2.013	-1.162	-0.252
H12	1.189	-0.686	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2958	2.2958	1.4034	1.4034	2.7006	1.0879	1.1050	3.2291	2.5845	3.2291	2.5845
C2	2.2958		2.2958	1.4034	2.7006	1.4034	3.2291	2.5845	1.0879	1.1050	3.2291	2.5845
C3	2.2958	2.2958		2.7006	1.4034	1.4034	3.2291	2.5845	3.2291	2.5845	1.0879	1.1050
O4	1.4034	1.4034	2.7006		2.3190	2.3190	2.0210	2.0561	2.0210	2.0561	3.6636	3.1211
O5	1.4034	2.7006	1.4034	2.3190		2.3190	2.0210	2.0561	3.6636	3.1211	2.0210	2.0561
O6	2.7006	1.4034	1.4034	2.3190	2.3190		3.6636	3.1211	2.0210	2.0561	2.0210	2.0561
H7	1.0879	3.2291	3.2291	2.0210	2.0210	3.6636		1.8056	4.0265	3.5824	4.0265	3.5824
H8	1.1050	2.5845	2.5845	2.0561	2.0561	3.1211	1.8056		3.5824	2.3776	3.5824	2.3776
H9	3.2291	1.0879	3.2291	2.0210	3.6636	2.0210	4.0265	3.5824		1.8056	4.0265	3.5824
H10	2.5845	1.1050	2.5845	2.0561	3.1211	2.0561	3.5824	2.3776	1.8056		3.5824	2.3776
H11	3.2291	3.2291	1.0879	3.6636	2.0210	2.0210	4.0265	3.5824	4.0265	3.5824		1.8056
H12	2.5845	2.5845	1.1050	3.1211	2.0561	2.0561	3.5824	2.3776	3.5824	2.3776	1.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.750	C1	O5	C3	109.750
C2	O6	C3	109.750	O4	C1	O5	111.415
O4	C1	H7	107.753	O4	C1	H8	109.527
O4	C2	O6	111.415	O4	C2	H9	107.753
O4	C2	H10	109.527	O5	C1	H7	107.753
O5	C1	H8	109.527	O5	C3	O6	111.415
O5	C3	H11	107.753	O5	C3	H12	109.527
O6	C2	H9	107.753	O6	C2	H10	109.527
O6	C3	H11	107.753	O6	C3	H12	109.527
H7	C1	H8	110.847	H9	C2	H10	110.847
H11	C3	H12	110.847

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

using model chemistry: mPW1PW91/6-31+G**

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	0.028
2	C	0.028
3	C	0.028
4	O	-0.333
5	O	-0.333
6	O	-0.333
7	H	0.170
8	H	0.135
9	H	0.170
10	H	0.135
11	H	0.170
12	H	0.135

	x	y	z
x	6.955	0.000	0.000
y	0.000	6.956	-0.000
z	0.000	-0.000	6.112

<r²>	126.005
(<r²>)^1/2	11.225

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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