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	hartrees
Energy at 0K	-343.560815
Energy at 298.15K
HF Energy	-343.560815
Nuclear repulsion energy	271.231983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3046	5.78
2	A₁	2952	2846	184.25
3	A₁	1517	1463	6.19
4	A₁	1246	1202	21.08
5	A₁	996	961	83.84
6	A₁	766	738	0.57
7	A₁	466	449	17.34
8	A₂	1408	1358	0.00
9	A₂	1258	1213	0.00
10	A₂	959	925	0.00
11	E	3155	3043	27.26
11	E	3155	3043	27.26
12	E	2936	2831	23.95
12	E	2936	2831	23.95
13	E	1500	1446	3.86
13	E	1500	1446	3.86
14	E	1454	1402	24.30
14	E	1454	1402	24.30
15	E	1339	1291	1.39
15	E	1339	1291	1.39
16	E	1196	1153	221.01
16	E	1196	1153	221.01
17	E	1087	1048	58.69
17	E	1087	1048	58.69
18	E	963	929	54.94
18	E	963	929	54.94
19	E	535	516	7.28
19	E	535	516	7.28
20	E	304	293	0.13
20	E	304	293	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.180
C2	-1.147	-0.662	0.180
C3	1.147	-0.662	0.180
O4	-1.162	0.671	-0.265
O5	1.162	0.671	-0.265
O6	0.000	-1.341	-0.265
H7	0.000	2.326	-0.245
H8	0.000	1.368	1.284
H9	-2.014	-1.163	-0.245
H10	-1.185	-0.684	1.284
H11	2.014	-1.163	-0.245
H12	1.185	-0.684	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2946	2.2946	1.4052	1.4052	2.7028	1.0874	1.1047	3.2290	2.5803	3.2290	2.5803
C2	2.2946		2.2946	1.4052	2.7028	1.4052	3.2290	2.5803	1.0874	1.1047	3.2290	2.5803
C3	2.2946	2.2946		2.7028	1.4052	1.4052	3.2290	2.5803	3.2290	2.5803	1.0874	1.1047
O4	1.4052	1.4052	2.7028		2.3231	2.3231	2.0223	2.0573	2.0223	2.0573	3.6673	3.1205
O5	1.4052	2.7028	1.4052	2.3231		2.3231	2.0223	2.0573	3.6673	3.1205	2.0223	2.0573
O6	2.7028	1.4052	1.4052	2.3231	2.3231		3.6673	3.1205	2.0223	2.0573	2.0223	2.0573
H7	1.0874	3.2290	3.2290	2.0223	2.0223	3.6673		1.8034	4.0287	3.5777	4.0287	3.5777
H8	1.1047	2.5803	2.5803	2.0573	2.0573	3.1205	1.8034		3.5777	2.3698	3.5777	2.3698
H9	3.2290	1.0874	3.2290	2.0223	3.6673	2.0223	4.0287	3.5777		1.8034	4.0287	3.5777
H10	2.5803	1.1047	2.5803	2.0573	3.1205	2.0573	3.5777	2.3698	1.8034		3.5777	2.3698
H11	3.2290	3.2290	1.0874	3.6673	2.0223	2.0223	4.0287	3.5777	4.0287	3.5777		1.8034
H12	2.5803	2.5803	1.1047	3.1205	2.0573	2.0573	3.5777	2.3698	3.5777	2.3698	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.470	C1	O5	C3	109.470
C2	O6	C3	109.470	O4	C1	O5	111.510
O4	C1	H7	107.777	O4	C1	H8	109.523
O4	C2	O6	111.510	O4	C2	H9	107.777
O4	C2	H10	109.523	O5	C1	H7	107.777
O5	C1	H8	109.523	O5	C3	O6	111.510
O5	C3	H11	107.777	O5	C3	H12	109.523
O6	C2	H9	107.777	O6	C2	H10	109.523
O6	C3	H11	107.777	O6	C3	H12	109.523
H7	C1	H8	110.711	H9	C2	H10	110.710
H11	C3	H12	110.710

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

using model chemistry: B3PW91/TZVP

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	-0.037
2	C	-0.037
3	C	-0.037
4	O	-0.218
5	O	-0.218
6	O	-0.218
7	H	0.146
8	H	0.108
9	H	0.146
10	H	0.108
11	H	0.146
12	H	0.108

<r²>	126.021
(<r²>)^1/2	11.226

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

using model chemistry: B3PW91/TZVP

States and conformations

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