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	hartrees
Energy at 0K	-343.626682
Energy at 298.15K
HF Energy	-343.626682
Nuclear repulsion energy	272.278879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3164	6.05
2	A₁	2966	2966	175.43
3	A₁	1523	1523	6.03
4	A₁	1251	1251	23.29
5	A₁	1009	1009	76.49
6	A₁	771	771	0.92
7	A₁	461	461	17.94
8	A₂	1407	1407	0.00
9	A₂	1259	1259	0.00
10	A₂	993	993	0.00
11	E	3160	3160	29.41
11	E	3160	3160	29.41
12	E	2952	2952	23.44
12	E	2952	2952	23.44
13	E	1506	1506	2.87
13	E	1506	1506	2.87
14	E	1447	1447	20.26
14	E	1447	1447	20.26
15	E	1340	1340	2.32
15	E	1340	1340	2.32
16	E	1213	1213	244.61
16	E	1213	1213	244.61
17	E	1095	1095	39.44
17	E	1095	1095	39.44
18	E	982	982	48.46
18	E	982	982	48.46
19	E	537	537	7.86
19	E	537	537	7.86
20	E	297	297	0.05
20	E	297	297	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.178
C2	-1.143	-0.660	0.178
C3	1.143	-0.660	0.178
O4	-1.156	0.668	-0.263
O5	1.156	0.668	-0.263
O6	0.000	-1.335	-0.263
H7	0.000	2.320	-0.246
H8	0.000	1.365	1.280
H9	-2.009	-1.160	-0.246
H10	-1.182	-0.682	1.280
H11	2.009	-1.160	-0.246
H12	1.182	-0.682	1.280

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2868	2.2868	1.3991	1.3991	2.6918	1.0859	1.1025	3.2201	2.5733	3.2201	2.5733
C2	2.2868		2.2868	1.3991	2.6918	1.3991	3.2201	2.5733	1.0859	1.1025	3.2201	2.5733
C3	2.2868	2.2868		2.6918	1.3991	1.3991	3.2201	2.5733	3.2201	2.5733	1.0859	1.1025
O4	1.3991	1.3991	2.6918		2.3124	2.3124	2.0169	2.0501	2.0169	2.0501	3.6552	3.1096
O5	1.3991	2.6918	1.3991	2.3124		2.3124	2.0169	2.0501	3.6552	3.1096	2.0169	2.0501
O6	2.6918	1.3991	1.3991	2.3124	2.3124		3.6552	3.1096	2.0169	2.0501	2.0169	2.0501
H7	1.0859	3.2201	3.2201	2.0169	2.0169	3.6552		1.7999	4.0185	3.5693	4.0185	3.5693
H8	1.1025	2.5733	2.5733	2.0501	2.0501	3.1096	1.7999		3.5693	2.3642	3.5693	2.3642
H9	3.2201	1.0859	3.2201	2.0169	3.6552	2.0169	4.0185	3.5693		1.7999	4.0185	3.5693
H10	2.5733	1.1025	2.5733	2.0501	3.1096	2.0501	3.5693	2.3642	1.7999		3.5693	2.3642
H11	3.2201	3.2201	1.0859	3.6552	2.0169	2.0169	4.0185	3.5693	4.0185	3.5693		1.7999
H12	2.5733	2.5733	1.1025	3.1096	2.0501	2.0501	3.5693	2.3642	3.5693	2.3642	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.625	C1	O5	C3	109.625
C2	O6	C3	109.625	O4	C1	O5	111.465
O4	C1	H7	107.848	O4	C1	H8	109.502
O4	C2	O6	111.465	O4	C2	H9	107.848
O4	C2	H10	109.502	O5	C1	H7	107.848
O5	C1	H8	109.502	O5	C3	O6	111.465
O5	C3	H11	107.848	O5	C3	H12	109.502
O6	C2	H9	107.848	O6	C2	H10	109.502
O6	C3	H11	107.848	O6	C3	H12	109.502
H7	C1	H8	110.658	H9	C2	H10	110.658
H11	C3	H12	110.658

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.113
2	C	0.113
3	C	0.113
4	O	-0.277
5	O	-0.277
6	O	-0.277
7	H	0.099
8	H	0.064
9	H	0.099
10	H	0.064
11	H	0.099
12	H	0.064

<r²>	125.101
(<r²>)^1/2	11.185

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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