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	hartrees
Energy at 0K	-342.662514
Energy at 298.15K
HF Energy	-341.662398
Nuclear repulsion energy	271.264702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3264	13.12
2	A₁	3071	3071	169.33
3	A₁	1600	1600	2.94
4	A₁	1293	1293	26.05
5	A₁	1027	1027	82.70
6	A₁	785	785	1.45
7	A₁	477	477	21.54
8	A₂	1444	1444	0.00
9	A₂	1294	1294	0.00
10	A₂	1084	1084	0.00
11	E	3259	3259	33.91
11	E	3259	3259	33.91
12	E	3055	3055	20.52
12	E	3055	3055	20.52
13	E	1580	1580	0.01
13	E	1580	1580	0.01
14	E	1503	1503	46.80
14	E	1503	1503	46.80
15	E	1379	1379	2.75
15	E	1379	1379	2.75
16	E	1251	1251	246.14
16	E	1251	1251	246.14
17	E	1126	1126	37.63
17	E	1126	1126	37.63
18	E	1010	1010	29.32
18	E	1010	1010	29.33
19	E	541	541	9.77
19	E	541	541	9.77
20	E	303	303	0.20
20	E	303	303	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.182
C2	-1.147	-0.662	0.182
C3	1.147	-0.662	0.182
O4	-1.162	0.671	-0.266
O5	1.162	0.671	-0.266
O6	0.000	-1.342	-0.266
H7	0.000	2.322	-0.239
H8	0.000	1.366	1.279
H9	-2.011	-1.161	-0.239
H10	-1.183	-0.683	1.279
H11	2.011	-1.161	-0.239
H12	1.183	-0.683	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2947	2.2947	1.4065	1.4065	2.7038	1.0826	1.0984	3.2252	2.5761	3.2252	2.5761
C2	2.2947		2.2947	1.4065	2.7038	1.4065	3.2252	2.5761	1.0826	1.0984	3.2252	2.5761
C3	2.2947	2.2947		2.7038	1.4065	1.4065	3.2252	2.5761	3.2252	2.5761	1.0826	1.0984
O4	1.4065	1.4065	2.7038		2.3237	2.3237	2.0193	2.0546	2.0194	2.0546	3.6639	3.1177
O5	1.4065	2.7038	1.4065	2.3237		2.3237	2.0193	2.0546	3.6639	3.1177	2.0194	2.0546
O6	2.7038	1.4065	1.4065	2.3237	2.3237		3.6639	3.1177	2.0194	2.0546	2.0194	2.0546
H7	1.0826	3.2252	3.2252	2.0193	2.0193	3.6639		1.7945	4.0222	3.5690	4.0222	3.5690
H8	1.0984	2.5761	2.5761	2.0546	2.0546	3.1177	1.7945		3.5690	2.3662	3.5690	2.3662
H9	3.2252	1.0826	3.2252	2.0194	3.6639	2.0194	4.0222	3.5690		1.7945	4.0222	3.5690
H10	2.5761	1.0984	2.5761	2.0546	3.1177	2.0546	3.5690	2.3662	1.7945		3.5690	2.3662
H11	3.2252	3.2252	1.0826	3.6639	2.0194	2.0194	4.0222	3.5690	4.0222	3.5690		1.7945
H12	2.5761	2.5761	1.0984	3.1177	2.0546	2.0546	3.5690	2.3662	3.5690	2.3662	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.330	C1	O5	C3	109.330
C2	O6	C3	109.330	O4	C1	O5	111.396
O4	C1	H7	107.737	O4	C1	H8	109.607
O4	C2	O6	111.396	O4	C2	H9	107.737
O4	C2	H10	109.607	O5	C1	H7	107.737
O5	C1	H8	109.607	O5	C3	O6	111.396
O5	C3	H11	107.737	O5	C3	H12	109.607
O6	C2	H9	107.737	O6	C2	H10	109.607
O6	C3	H11	107.737	O6	C3	H12	109.607
H7	C1	H8	110.732	H9	C2	H10	110.732
H11	C3	H12	110.732

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

using model chemistry: MP3=FULL/6-31G**

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: MP3=FULL/6-31G**

States and conformations

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