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	hartrees
Energy at 0K	-343.481909
Energy at 298.15K	-343.491731
HF Energy	-343.481909
Nuclear repulsion energy	271.184800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3044	6.16
2	A₁	2977	2836	191.39
3	A₁	1538	1465	5.11
4	A₁	1253	1193	25.86
5	A₁	1008	961	83.22
6	A₁	775	739	0.72
7	A₁	474	451	21.18
8	A₂	1414	1347	0.00
9	A₂	1261	1201	0.00
10	A₂	1022	973	0.00
11	E	3193	3041	27.14
11	E	3193	3041	27.08
12	E	2963	2823	25.05
12	E	2963	2823	25.13
13	E	1517	1445	2.77
13	E	1517	1445	2.76
14	E	1457	1388	30.64
14	E	1457	1388	30.60
15	E	1343	1279	1.75
15	E	1343	1279	1.74
16	E	1228	1170	269.43
16	E	1228	1170	269.42
17	E	1101	1049	34.93
17	E	1101	1049	35.00
18	E	984	938	54.44
18	E	984	937	54.31
19	E	537	512	9.31
19	E	537	512	9.30
20	E	298	284	0.20
20	E	298	284	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.459	0.051
C2	-1.264	-0.730	0.051
C3	1.264	-0.730	0.051
O4	-1.260	0.727	-0.058
O5	1.260	0.727	-0.058
O6	0.000	-1.455	-0.058
H7	0.000	2.090	-0.794
H8	0.000	2.015	0.953
H9	-1.810	-1.045	-0.794
H10	-1.745	-1.007	0.953
H11	1.810	-1.045	-0.794
H12	1.745	-1.007	0.953

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5279	2.5279	1.4612	1.4612	2.9164	1.0541	1.0594	3.2037	3.1534	3.2037	3.1534
C2	2.5279		2.5279	1.4612	2.9164	1.4612	3.2037	3.1534	1.0541	1.0594	3.2037	3.1534
C3	2.5279	2.5279		2.9164	1.4612	1.4612	3.2037	3.1534	3.2037	3.1534	1.0541	1.0594
O4	1.4612	1.4612	2.9164		2.5199	2.5199	1.9965	2.0657	1.9965	2.0657	3.6207	3.6140
O5	1.4612	2.9164	1.4612	2.5199		2.5199	1.9965	2.0657	3.6207	3.6140	1.9965	2.0657
O6	2.9164	1.4612	1.4612	2.5199	2.5199		3.6207	3.6140	1.9965	2.0657	1.9965	2.0657
H7	1.0541	3.2037	3.2037	1.9965	1.9965	3.6207		1.7483	3.6205	3.9613	3.6205	3.9613
H8	1.0594	3.1534	3.1534	2.0657	2.0657	3.6140	1.7483		3.9613	3.4898	3.9613	3.4898
H9	3.2037	1.0541	3.2037	1.9965	3.6207	1.9965	3.6205	3.9613		1.7483	3.6205	3.9613
H10	3.1534	1.0594	3.1534	2.0657	3.6140	2.0657	3.9613	3.4898	1.7483		3.9613	3.4898
H11	3.2037	3.2037	1.0541	3.6207	1.9965	1.9965	3.6205	3.9613	3.6205	3.9613		1.7483
H12	3.1534	3.1534	1.0594	3.6140	2.0657	2.0657	3.9613	3.4898	3.9613	3.4898	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.762	C1	O5	C3	119.762
C2	O6	C3	119.762	O4	C1	O5	119.138
O4	C1	H7	103.893	O4	C1	H8	109.032
O4	C2	O6	119.138	O4	C2	H9	103.893
O4	C2	H10	109.032	O5	C1	H7	103.893
O5	C1	H8	109.032	O5	C3	O6	119.138
O5	C3	H11	103.893	O5	C3	H12	109.032
O6	C2	H9	103.893	O6	C2	H10	109.032
O6	C3	H11	103.893	O6	C3	H12	109.032
H7	C1	H8	111.626	H9	C2	H10	111.626
H11	C3	H12	111.626

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.078
2	C	0.078
3	C	0.078
4	O	-0.365
5	O	-0.365
6	O	-0.365
7	H	0.165
8	H	0.122
9	H	0.165
10	H	0.122
11	H	0.165
12	H	0.122

	x	y	z
x	6.907	0.000	0.000
y	0.000	6.907	0.001
z	0.000	0.001	6.120

<r²>	126.257
(<r²>)^1/2	11.236

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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