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	hartrees
Energy at 0K	-337.531172
Energy at 298.15K
HF Energy	-337.251034
Nuclear repulsion energy	261.808030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3463	3078	8.28
2	A₁	3277	2913	54.01
3	A₁	1678	1492	1.60
4	A₁	1298	1154	7.86
5	A₁	1008	896	24.57
6	A₁	736	654	9.30
7	A₁	476	423	13.62
8	A₂	1464	1301	0.00
9	A₂	1332	1184	0.00
10	A₂	1217	1082	0.00
11	E	3459	3075	0.62
11	E	3459	3075	0.62
12	E	3277	2913	13.39
12	E	3277	2913	13.39
13	E	1673	1487	3.83
13	E	1673	1487	3.83
14	E	1559	1386	41.97
14	E	1559	1386	41.97
15	E	1416	1259	1.75
15	E	1416	1259	1.75
16	E	1248	1109	59.32
16	E	1248	1109	59.32
17	E	1130	1005	1.80
17	E	1130	1005	1.80
18	E	1022	909	2.37
18	E	1022	909	2.37
19	E	534	475	5.67
19	E	534	475	5.67
20	E	304	270	0.67
20	E	304	270	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.346	0.203
C2	-1.165	-0.673	0.203
C3	1.165	-0.673	0.203
O4	-1.218	0.703	-0.295
O5	1.218	0.703	-0.295
O6	0.000	-1.407	-0.295
H7	0.000	2.390	-0.185
H8	0.000	1.367	1.329
H9	-2.070	-1.195	-0.185
H10	-1.184	-0.683	1.329
H11	2.070	-1.195	-0.185
H12	1.184	-0.683	1.329

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3306	2.3306	1.4645	1.4645	2.7969	1.1148	1.1257	3.3003	2.6046	3.3003	2.6046
C2	2.3306		2.3306	1.4645	2.7969	1.4645	3.3003	2.6046	1.1148	1.1257	3.3003	2.6046
C3	2.3306	2.3306		2.7969	1.4645	1.4645	3.3003	2.6046	3.3003	2.6046	1.1148	1.1257
O4	1.4645	1.4645	2.7969		2.4363	2.4363	2.0838	2.1355	2.0838	2.1355	3.7987	3.2136
O5	1.4645	2.7969	1.4645	2.4363		2.4363	2.0838	2.1355	3.7987	3.2136	2.0838	2.1355
O6	2.7969	1.4645	1.4645	2.4363	2.4363		3.7987	3.2136	2.0838	2.1355	2.0838	2.1355
H7	1.1148	3.3003	3.3003	2.0838	2.0838	3.7987		1.8277	4.1404	3.6250	4.1404	3.6250
H8	1.1257	2.6046	2.6046	2.1355	2.1355	3.2136	1.8277		3.6250	2.3670	3.6250	2.3670
H9	3.3003	1.1148	3.3003	2.0838	3.7987	2.0838	4.1404	3.6250		1.8277	4.1404	3.6250
H10	2.6046	1.1257	2.6046	2.1355	3.2136	2.1355	3.6250	2.3670	1.8277		3.6250	2.3670
H11	3.3003	3.3003	1.1148	3.7987	2.0838	2.0838	4.1404	3.6250	4.1404	3.6250		1.8277
H12	2.6046	2.6046	1.1257	3.2136	2.1355	2.1355	3.6250	2.3670	3.6250	2.3670	1.8277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	105.447	C1	O5	C3	105.447
C2	O6	C3	105.447	O4	C1	O5	112.574
O4	C1	H7	107.008	O4	C1	H8	110.384
O4	C2	O6	112.574	O4	C2	H9	107.008
O4	C2	H10	110.384	O5	C1	H7	107.008
O5	C1	H8	110.384	O5	C3	O6	112.574
O5	C3	H11	107.008	O5	C3	H12	110.384
O6	C2	H9	107.008	O6	C2	H10	110.384
O6	C3	H11	107.008	O6	C3	H12	110.384
H7	C1	H8	109.327	H9	C2	H10	109.327
H11	C3	H12	109.327

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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