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	hartrees
Energy at 0K	-343.567500
Energy at 298.15K
HF Energy	-343.567500
Nuclear repulsion energy	266.900771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3054	9.19
2	A₁	2852	2841	216.84
3	A₁	1469	1464	5.56
4	A₁	1198	1193	19.50
5	A₁	927	924	77.99
6	A₁	718	715	0.01
7	A₁	447	445	17.25
8	A₂	1352	1346	0.00
9	A₂	1202	1198	0.00
10	A₂	807	804	0.00
11	E	3063	3051	31.95
11	E	3063	3051	31.96
12	E	2832	2821	29.37
12	E	2832	2821	29.36
13	E	1454	1449	1.36
13	E	1454	1449	1.36
14	E	1395	1389	20.89
14	E	1395	1389	20.89
15	E	1282	1277	0.07
15	E	1282	1277	0.07
16	E	1120	1116	135.72
16	E	1120	1116	135.72
17	E	1022	1018	112.03
17	E	1022	1018	112.02
18	E	882	878	62.38
18	E	882	878	62.39
19	E	508	506	6.80
19	E	508	506	6.80
20	E	285	284	0.09
20	E	285	284	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.346	0.184
C2	-1.166	-0.673	0.184
C3	1.166	-0.673	0.184
O4	-1.184	0.683	-0.268
O5	1.184	0.683	-0.268
O6	0.000	-1.367	-0.268
H7	0.000	2.348	-0.254
H8	0.000	1.393	1.295
H9	-2.034	-1.174	-0.254
H10	-1.206	-0.696	1.295
H11	2.034	-1.174	-0.254
H12	1.206	-0.696	1.295

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3316	2.3316	1.4302	1.4302	2.7506	1.0937	1.1119	3.2679	2.6195	3.2679	2.6195
C2	2.3316		2.3316	1.4302	2.7506	1.4302	3.2679	2.6195	1.0937	1.1119	3.2679	2.6195
C3	2.3316	2.3316		2.7506	1.4302	1.4302	3.2679	2.6195	3.2679	2.6195	1.0937	1.1119
O4	1.4302	1.4302	2.7506		2.3675	2.3675	2.0427	2.0856	2.0427	2.0856	3.7150	3.1720
O5	1.4302	2.7506	1.4302	2.3675		2.3675	2.0427	2.0856	3.7150	3.1720	2.0427	2.0856
O6	2.7506	1.4302	1.4302	2.3675	2.3675		3.7150	3.1720	2.0427	2.0856	2.0427	2.0856
H7	1.0937	3.2679	3.2679	2.0427	2.0427	3.7150		1.8201	4.0670	3.6228	4.0670	3.6228
H8	1.1119	2.6195	2.6195	2.0856	2.0856	3.1720	1.8201		3.6228	2.4126	3.6228	2.4126
H9	3.2679	1.0937	3.2679	2.0427	3.7150	2.0427	4.0670	3.6228		1.8201	4.0670	3.6228
H10	2.6195	1.1119	2.6195	2.0856	3.1720	2.0856	3.6228	2.4126	1.8201		3.6228	2.4126
H11	3.2679	3.2679	1.0937	3.7150	2.0427	2.0427	4.0670	3.6228	4.0670	3.6228		1.8201
H12	2.6195	2.6195	1.1119	3.1720	2.0856	2.0856	3.6228	2.4126	3.6228	2.4126	1.8201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.202	C1	O5	C3	109.202
C2	O6	C3	109.202	O4	C1	O5	111.725
O4	C1	H7	107.314	O4	C1	H8	109.619
O4	C2	O6	111.725	O4	C2	H9	107.314
O4	C2	H10	109.619	O5	C1	H7	107.314
O5	C1	H8	109.619	O5	C3	O6	111.725
O5	C3	H11	107.314	O5	C3	H12	109.619
O6	C2	H9	107.314	O6	C2	H10	109.619
O6	C3	H11	107.314	O6	C3	H12	109.619
H7	C1	H8	111.222	H9	C2	H10	111.222
H11	C3	H12	111.222

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

using model chemistry: BLYP/6-311G**

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	0.107
2	C	0.107
3	C	0.107
4	O	-0.320
5	O	-0.320
6	O	-0.320
7	H	0.127
8	H	0.086
9	H	0.127
10	H	0.086
11	H	0.127
12	H	0.086

<r²>	129.552
(<r²>)^1/2	11.382

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

using model chemistry: BLYP/6-311G**

States and conformations

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