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	hartrees
Energy at 0K	-343.571959
Energy at 298.15K
HF Energy	-343.571959
Nuclear repulsion energy	271.982586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3034	5.27
2	A₁	2993	2858	158.49
3	A₁	1539	1470	5.39
4	A₁	1260	1204	27.35
5	A₁	1022	976	76.25
6	A₁	782	747	0.85
7	A₁	483	461	21.69
8	A₂	1416	1352	0.00
9	A₂	1270	1213	0.00
10	A₂	1034	987	0.00
11	E	3173	3030	25.23
11	E	3173	3030	24.83
12	E	2978	2845	19.64
12	E	2978	2845	19.67
13	E	1520	1451	2.30
13	E	1520	1451	2.36
14	E	1460	1394	24.85
14	E	1460	1394	24.84
15	E	1351	1290	3.36
15	E	1351	1290	3.33
16	E	1233	1178	261.17
16	E	1233	1178	261.22
17	E	1105	1056	33.50
17	E	1105	1056	33.40
18	E	999	954	42.83
18	E	999	954	42.78
19	E	543	518	8.93
19	E	543	518	8.92
20	E	308	295	0.10
20	E	308	295	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.179
C2	-1.147	-0.662	0.179
C3	1.147	-0.662	0.179
O4	-1.156	0.668	-0.263
O5	1.156	0.668	-0.263
O6	0.000	-1.335	-0.263
H7	0.000	2.322	-0.246
H8	0.000	1.365	1.279
H9	-2.011	-1.161	-0.246
H10	-1.182	-0.683	1.279
H11	2.011	-1.161	-0.246
H12	1.182	-0.683	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2936	2.2936	1.4012	1.4012	2.6958	1.0849	1.1013	3.2254	2.5761	3.2254	2.5761
C2	2.2936		2.2936	1.4012	2.6958	1.4012	3.2254	2.5761	1.0849	1.1013	3.2254	2.5761
C3	2.2936	2.2936		2.6958	1.4012	1.4012	3.2254	2.5761	3.2254	2.5761	1.0849	1.1013
O4	1.4012	1.4012	2.6958		2.3126	2.3126	2.0188	2.0499	2.0188	2.0499	3.6576	3.1097
O5	1.4012	2.6958	1.4012	2.3126		2.3126	2.0188	2.0499	3.6576	3.1097	2.0188	2.0499
O6	2.6958	1.4012	1.4012	2.3126	2.3126		3.6576	3.1097	2.0188	2.0499	2.0188	2.0499
H7	1.0849	3.2254	3.2254	2.0188	2.0188	3.6576		1.8009	4.0225	3.5714	4.0225	3.5714
H8	1.1013	2.5761	2.5761	2.0499	2.0499	3.1097	1.8009		3.5714	2.3646	3.5714	2.3646
H9	3.2254	1.0849	3.2254	2.0188	3.6576	2.0188	4.0225	3.5714		1.8009	4.0225	3.5714
H10	2.5761	1.1013	2.5761	2.0499	3.1097	2.0499	3.5714	2.3646	1.8009		3.5714	2.3646
H11	3.2254	3.2254	1.0849	3.6576	2.0188	2.0188	4.0225	3.5714	4.0225	3.5714		1.8009
H12	2.5761	2.5761	1.1013	3.1097	2.0499	2.0499	3.5714	2.3646	3.5714	2.3646	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.865	C1	O5	C3	109.865
C2	O6	C3	109.865	O4	C1	O5	111.228
O4	C1	H7	107.921	O4	C1	H8	109.415
O4	C2	O6	111.228	O4	C2	H9	107.921
O4	C2	H10	109.415	O5	C1	H7	107.921
O5	C1	H8	109.415	O5	C3	O6	111.228
O5	C3	H11	107.921	O5	C3	H12	109.415
O6	C2	H9	107.921	O6	C2	H10	109.415
O6	C3	H11	107.921	O6	C3	H12	109.415
H7	C1	H8	110.931	H9	C2	H10	110.931
H11	C3	H12	110.931

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

using model chemistry: M06-2X/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	0.079
2	C	0.079
3	C	0.079
4	O	-0.277
5	O	-0.277
6	O	-0.277
7	H	0.123
8	H	0.075
9	H	0.123
10	H	0.075
11	H	0.123
12	H	0.075

	x	y	z
x	6.795	0.000	0.000
y	0.000	6.806	-0.003
z	0.000	-0.003	5.748

<r²>	125.394
(<r²>)^1/2	11.198

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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