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	hartrees
Energy at 0K	-343.383939
Energy at 298.15K
HF Energy	-343.016011
Nuclear repulsion energy	270.794394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3185	8.78
2	A₁	2979	2979	199.32
3	A₁	1538	1538	4.88
4	A₁	1257	1257	25.09
5	A₁	994	994	84.83
6	A₁	766	766	0.44
7	A₁	472	472	19.01
8	A₂	1418	1418	0.00
9	A₂	1269	1269	0.00
10	A₂	969	969	0.00
11	E	3181	3181	31.27
11	E	3181	3181	31.27
12	E	2961	2961	24.89
12	E	2961	2961	24.89
13	E	1521	1521	1.43
13	E	1521	1521	1.44
14	E	1466	1466	27.90
14	E	1466	1466	27.90
15	E	1349	1349	1.35
15	E	1349	1349	1.35
16	E	1204	1204	217.35
16	E	1204	1204	217.35
17	E	1092	1092	67.35
17	E	1092	1092	67.36
18	E	966	966	47.67
18	E	966	966	47.66
19	E	533	533	8.08
19	E	533	533	8.08
20	E	302	302	0.14
20	E	302	302	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.326	0.181
C2	-1.149	-0.663	0.181
C3	1.149	-0.663	0.181
O4	-1.165	0.672	-0.266
O5	1.165	0.672	-0.266
O6	0.000	-1.345	-0.266
H7	0.000	2.324	-0.246
H8	0.000	1.367	1.283
H9	-2.013	-1.162	-0.246
H10	-1.184	-0.684	1.283
H11	2.013	-1.162	-0.246
H12	1.184	-0.684	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2974	2.2974	1.4085	1.4085	2.7084	1.0854	1.1029	3.2291	2.5800	3.2291	2.5800
C2	2.2974		2.2974	1.4085	2.7084	1.4085	3.2291	2.5800	1.0854	1.1029	3.2291	2.5800
C3	2.2974	2.2974		2.7084	1.4085	1.4085	3.2291	2.5800	3.2291	2.5800	1.0854	1.1029
O4	1.4085	1.4085	2.7084		2.3295	2.3295	2.0212	2.0586	2.0212	2.0586	3.6692	3.1232
O5	1.4085	2.7084	1.4085	2.3295		2.3295	2.0212	2.0586	3.6692	3.1232	2.0212	2.0586
O6	2.7084	1.4085	1.4085	2.3295	2.3295		3.6692	3.1232	2.0212	2.0586	2.0212	2.0586
H7	1.0854	3.2291	3.2291	2.0212	2.0212	3.6692		1.8041	4.0257	3.5760	4.0257	3.5760
H8	1.1029	2.5800	2.5800	2.0586	2.0586	3.1232	1.8041		3.5760	2.3680	3.5760	2.3680
H9	3.2291	1.0854	3.2291	2.0212	3.6692	2.0212	4.0257	3.5760		1.8041	4.0257	3.5760
H10	2.5800	1.1029	2.5800	2.0586	3.1232	2.0586	3.5760	2.3680	1.8041		3.5760	2.3680
H11	3.2291	3.2291	1.0854	3.6692	2.0212	2.0212	4.0257	3.5760	4.0257	3.5760		1.8041
H12	2.5800	2.5800	1.1029	3.1232	2.0586	2.0586	3.5760	2.3680	3.5760	2.3680	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.287	C1	O5	C3	109.287
C2	O6	C3	109.287	O4	C1	O5	111.574
O4	C1	H7	107.579	O4	C1	H8	109.517
O4	C2	O6	111.574	O4	C2	H9	107.579
O4	C2	H10	109.517	O5	C1	H7	107.579
O5	C1	H8	109.517	O5	C3	O6	111.574
O5	C3	H11	107.579	O5	C3	H12	109.517
O6	C2	H9	107.579	O6	C2	H10	109.517
O6	C3	H11	107.579	O6	C3	H12	109.517
H7	C1	H8	111.057	H9	C2	H10	111.057
H11	C3	H12	111.057

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

using model chemistry: B2PLYP=FULL/6-311G**

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: B2PLYP=FULL/6-311G**

States and conformations

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