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	hartrees
Energy at 0K	-343.245442
Energy at 298.15K
HF Energy	-342.932238
Nuclear repulsion energy	270.318940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3201	12.50
2	A₁	3001	3001	184.09
3	A₁	1560	1560	4.47
4	A₁	1262	1262	22.55
5	A₁	998	998	80.50
6	A₁	761	761	0.61
7	A₁	469	469	19.60
8	A₂	1418	1418	0.00
9	A₂	1266	1266	0.00
10	A₂	983	983	0.00
11	E	3198	3198	34.18
11	E	3198	3198	34.18
12	E	2983	2983	24.13
12	E	2983	2983	24.13
13	E	1541	1541	0.24
13	E	1541	1541	0.24
14	E	1471	1471	38.17
14	E	1471	1471	38.17
15	E	1349	1349	1.04
15	E	1349	1349	1.04
16	E	1209	1209	225.09
16	E	1209	1209	225.09
17	E	1100	1100	60.88
17	E	1100	1100	60.88
18	E	971	971	41.27
18	E	971	971	41.26
19	E	531	531	8.90
19	E	531	531	8.90
20	E	299	299	0.11
20	E	299	299	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.181
C2	-1.151	-0.664	0.181
C3	1.151	-0.664	0.181
O4	-1.167	0.674	-0.266
O5	1.167	0.674	-0.266
O6	0.000	-1.348	-0.266
H7	0.000	2.328	-0.244
H8	0.000	1.372	1.284
H9	-2.017	-1.164	-0.244
H10	-1.188	-0.686	1.284
H11	2.017	-1.164	-0.244
H12	1.188	-0.686	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3012	2.3012	1.4110	1.4110	2.7134	1.0867	1.1032	3.2345	2.5857	3.2345	2.5857
C2	2.3012		2.3012	1.4110	2.7134	1.4110	3.2345	2.5857	1.0867	1.1032	3.2345	2.5857
C3	2.3012	2.3012		2.7134	1.4110	1.4110	3.2345	2.5857	3.2345	2.5857	1.0867	1.1032
O4	1.4110	1.4110	2.7134		2.3342	2.3342	2.0250	2.0618	2.0250	2.0618	3.6762	3.1302
O5	1.4110	2.7134	1.4110	2.3342		2.3342	2.0250	2.0618	3.6762	3.1302	2.0250	2.0618
O6	2.7134	1.4110	1.4110	2.3342	2.3342		3.6762	3.1302	2.0250	2.0618	2.0250	2.0618
H7	1.0867	3.2345	3.2345	2.0250	2.0250	3.6762		1.8026	4.0331	3.5824	4.0331	3.5824
H8	1.1032	2.5857	2.5857	2.0618	2.0618	3.1302	1.8026		3.5824	2.3764	3.5824	2.3764
H9	3.2345	1.0867	3.2345	2.0250	3.6762	2.0250	4.0331	3.5824		1.8026	4.0331	3.5824
H10	2.5857	1.1032	2.5857	2.0618	3.1302	2.0618	3.5824	2.3764	1.8026		3.5824	2.3764
H11	3.2345	3.2345	1.0867	3.6762	2.0250	2.0250	4.0331	3.5824	4.0331	3.5824		1.8026
H12	2.5857	2.5857	1.1032	3.1302	2.0618	2.0618	3.5824	2.3764	3.5824	2.3764	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.265	C1	O5	C3	109.265
C2	O6	C3	109.265	O4	C1	O5	111.611
O4	C1	H7	107.628	O4	C1	H8	109.574
O4	C2	O6	111.611	O4	C2	H9	107.628
O4	C2	H10	109.574	O5	C1	H7	107.628
O5	C1	H8	109.574	O5	C3	O6	111.611
O5	C3	H11	107.628	O5	C3	H12	109.574
O6	C2	H9	107.628	O6	C2	H10	109.574
O6	C3	H11	107.628	O6	C3	H12	109.574
H7	C1	H8	110.802	H9	C2	H10	110.802
H11	C3	H12	110.802

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

using model chemistry: B2PLYP/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	0.270
2	C	0.270
3	C	0.270
4	O	-0.488
5	O	-0.488
6	O	-0.488
7	H	0.133
8	H	0.085
9	H	0.133
10	H	0.085
11	H	0.133
12	H	0.085

<r²>	126.559
(<r²>)^1/2	11.250

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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