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	hartrees
Energy at 0K	-343.461355
Energy at 298.15K
HF Energy	-343.061453
Nuclear repulsion energy	270.685386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3050	4.95
2	A₁	2979	2863	168.61
3	A₁	1537	1477	5.25
4	A₁	1250	1201	20.42
5	A₁	985	947	72.66
6	A₁	757	727	0.28
7	A₁	466	448	18.83
8	A₂	1408	1353	0.00
9	A₂	1256	1207	0.00
10	A₂	954	916	0.00
11	E	3171	3047	24.13
11	E	3171	3047	24.13
12	E	2965	2850	21.90
12	E	2965	2850	21.90
13	E	1519	1460	1.07
13	E	1519	1460	1.08
14	E	1443	1387	17.66
14	E	1443	1387	17.66
15	E	1336	1284	1.57
15	E	1336	1284	1.56
16	E	1194	1148	209.92
16	E	1194	1148	209.91
17	E	1085	1042	68.50
17	E	1084	1042	68.51
18	E	950	913	58.67
18	E	950	913	58.67
19	E	530	509	7.89
19	E	530	509	7.89
20	E	296	285	0.07
20	E	296	285	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.330	0.181
C2	-1.152	-0.665	0.181
C3	1.152	-0.665	0.181
O4	-1.164	0.672	-0.265
O5	1.164	0.672	-0.265
O6	0.000	-1.344	-0.265
H7	0.000	2.326	-0.246
H8	0.000	1.369	1.280
H9	-2.014	-1.163	-0.246
H10	-1.185	-0.684	1.280
H11	2.014	-1.163	-0.246
H12	1.185	-0.684	1.280

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3035	2.3035	1.4095	1.4095	2.7109	1.0836	1.0996	3.2333	2.5827	3.2333	2.5827
C2	2.3035		2.3035	1.4095	2.7109	1.4095	3.2333	2.5827	1.0836	1.0996	3.2333	2.5827
C3	2.3035	2.3035		2.7109	1.4095	1.4095	3.2333	2.5827	3.2333	2.5827	1.0836	1.0996
O4	1.4095	1.4095	2.7109		2.3280	2.3280	2.0226	2.0560	2.0226	2.0560	3.6701	3.1219
O5	1.4095	2.7109	1.4095	2.3280		2.3280	2.0226	2.0560	3.6701	3.1219	2.0226	2.0560
O6	2.7109	1.4095	1.4095	2.3280	2.3280		3.6701	3.1219	2.0226	2.0560	2.0226	2.0560
H7	1.0836	3.2333	3.2333	2.0226	2.0226	3.6701		1.8009	4.0287	3.5770	4.0287	3.5770
H8	1.0996	2.5827	2.5827	2.0560	2.0560	3.1219	1.8009		3.5770	2.3708	3.5770	2.3708
H9	3.2333	1.0836	3.2333	2.0226	3.6701	2.0226	4.0287	3.5770		1.8009	4.0287	3.5770
H10	2.5827	1.0996	2.5827	2.0560	3.1219	2.0560	3.5770	2.3708	1.8009		3.5770	2.3708
H11	3.2333	3.2333	1.0836	3.6701	2.0226	2.0226	4.0287	3.5770	4.0287	3.5770		1.8009
H12	2.5827	2.5827	1.0996	3.1219	2.0560	2.0560	3.5770	2.3708	3.5770	2.3708	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.599	C1	O5	C3	109.599
C2	O6	C3	109.599	O4	C1	O5	111.346
O4	C1	H7	107.727	O4	C1	H8	109.435
O4	C2	O6	111.346	O4	C2	H9	107.727
O4	C2	H10	109.435	O5	C1	H7	107.727
O5	C1	H8	109.435	O5	C3	O6	111.346
O5	C3	H11	107.727	O5	C3	H12	109.435
O6	C2	H9	107.727	O6	C2	H10	109.435
O6	C3	H11	107.727	O6	C3	H12	109.435
H7	C1	H8	111.159	H9	C2	H10	111.159
H11	C3	H12	111.159

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.179
2	C	-0.179
3	C	-0.179
4	O	-0.561
5	O	-0.561
6	O	-0.561
7	H	0.461
8	H	0.279
9	H	0.461
10	H	0.279
11	H	0.461
12	H	0.279

<r²>	126.720
(<r²>)^1/2	11.257

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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