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	hartrees
Energy at 0K	-340.386522
Energy at 298.15K
HF Energy	-339.751912
Nuclear repulsion energy	262.311742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3078	13.81
2	A₁	3015	2879	169.30
3	A₁	1605	1533	8.86
4	A₁	1230	1174	6.64
5	A₁	946	903	74.99
6	A₁	698	667	0.76
7	A₁	443	423	25.02
8	A₂	1423	1359	0.00
9	A₂	1262	1205	0.00
10	A₂	929	887	0.00
11	E	3218	3073	23.40
11	E	3218	3073	23.40
12	E	3002	2867	19.77
12	E	3002	2867	19.77
13	E	1586	1514	0.40
13	E	1586	1514	0.40
14	E	1478	1412	23.13
14	E	1478	1412	23.13
15	E	1338	1278	0.76
15	E	1338	1278	0.76
16	E	1149	1097	109.58
16	E	1149	1097	109.58
17	E	1049	1001	113.20
17	E	1049	1001	113.20
18	E	892	852	16.47
18	E	892	852	16.47
19	E	503	480	14.16
19	E	503	480	14.16
20	E	290	277	0.10
20	E	290	277	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.369	0.192
C2	-1.185	-0.684	0.192
C3	1.185	-0.684	0.192
O4	-1.213	0.700	-0.276
O5	1.213	0.700	-0.276
O6	0.000	-1.400	-0.276
H7	0.000	2.365	-0.239
H8	0.000	1.399	1.295
H9	-2.048	-1.183	-0.239
H10	-1.212	-0.700	1.295
H11	2.048	-1.183	-0.239
H12	1.212	-0.700	1.295

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3709	2.3709	1.4619	1.4619	2.8083	1.0859	1.1028	3.3004	2.6387	3.3004	2.6387
C2	2.3709		2.3709	1.4619	2.8083	1.4619	3.3004	2.6387	1.0859	1.1028	3.3004	2.6387
C3	2.3709	2.3709		2.8083	1.4619	1.4619	3.3004	2.6387	3.3004	2.6387	1.0859	1.1028
O4	1.4619	1.4619	2.8083		2.4250	2.4250	2.0603	2.1041	2.0603	2.1041	3.7656	3.2101
O5	1.4619	2.8083	1.4619	2.4250		2.4250	2.0603	2.1041	3.7656	3.2101	2.0603	2.1041
O6	2.8083	1.4619	1.4619	2.4250	2.4250		3.7656	3.2101	2.0603	2.1041	2.0603	2.1041
H7	1.0859	3.3004	3.3004	2.0603	2.0603	3.7656		1.8127	4.0969	3.6353	4.0969	3.6353
H8	1.1028	2.6387	2.6387	2.1041	2.1041	3.2101	1.8127		3.6353	2.4237	3.6353	2.4237
H9	3.3004	1.0859	3.3004	2.0603	3.7656	2.0603	4.0969	3.6353		1.8127	4.0969	3.6353
H10	2.6387	1.1028	2.6387	2.1041	3.2101	2.1041	3.6353	2.4237	1.8127		3.6353	2.4237
H11	3.3004	3.3004	1.0859	3.7656	2.0603	2.0603	4.0969	3.6353	4.0969	3.6353		1.8127
H12	2.6387	2.6387	1.1028	3.2101	2.1041	2.1041	3.6353	2.4237	3.6353	2.4237	1.8127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.370	C1	O5	C3	108.370
C2	O6	C3	108.370	O4	C1	O5	112.078
O4	C1	H7	107.002	O4	C1	H8	109.457
O4	C2	O6	112.078	O4	C2	H9	107.002
O4	C2	H10	109.457	O5	C1	H7	107.002
O5	C1	H8	109.457	O5	C3	O6	112.078
O5	C3	H11	107.002	O5	C3	H12	109.457
O6	C2	H9	107.002	O6	C2	H10	109.457
O6	C3	H11	107.002	O6	C3	H12	109.457
H7	C1	H8	111.832	H9	C2	H10	111.832
H11	C3	H12	111.832

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

using model chemistry: MP2=FULL/3-21G

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

using model chemistry: MP2=FULL/3-21G

States and conformations

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