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	hartrees
Energy at 0K	-342.786131
Energy at 298.15K
HF Energy	-341.731788
Nuclear repulsion energy	270.592123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3159	3041
2	A₁	2960	2849
3	A₁	1551	1493
4	A₁	1263	1216
5	A₁	1015	977
6	A₁	770	741
7	A₁	490	472
8	A₂	1412	1359
9	A₂	1270	1223
10	A₂	1002	964
11	E	3157	3039
11	E	3157	3038
12	E	2942	2832
12	E	2942	2832
13	E	1530	1473
13	E	1530	1473
14	E	1467	1412
14	E	1467	1412
15	E	1353	1303
15	E	1353	1302
16	E	1213	1167
16	E	1213	1167
17	E	1097	1056
17	E	1096	1055
18	E	983	946
18	E	982	946
19	E	533	513
19	E	533	513
20	E	313	301
20	E	312	300

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.184
C2	-1.146	-0.661	0.184
C3	1.146	-0.661	0.184
O4	-1.166	0.673	-0.269
O5	1.166	0.673	-0.269
O6	0.000	-1.347	-0.269
H7	0.000	2.330	-0.237
H8	0.000	1.355	1.291
H9	-2.018	-1.165	-0.237
H10	-1.174	-0.678	1.291
H11	2.018	-1.165	-0.237
H12	1.174	-0.678	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2913	2.2913	1.4097	1.4097	2.7077	1.0912	1.1083	3.2306	2.5704	3.2306	2.5704
C2	2.2913		2.2913	1.4097	2.7077	1.4097	3.2306	2.5704	1.0912	1.1083	3.2306	2.5704
C3	2.2913	2.2913		2.7077	1.4097	1.4097	3.2306	2.5704	3.2306	2.5704	1.0912	1.1083
O4	1.4097	1.4097	2.7077		2.3324	2.3324	2.0260	2.0642	2.0260	2.0642	3.6764	3.1202
O5	1.4097	2.7077	1.4097	2.3324		2.3324	2.0260	2.0642	3.6764	3.1202	2.0260	2.0642
O6	2.7077	1.4097	1.4097	2.3324	2.3324		3.6764	3.1202	2.0260	2.0642	2.0260	2.0642
H7	1.0912	3.2306	3.2306	2.0260	2.0260	3.6764		1.8128	4.0351	3.5718	4.0351	3.5718
H8	1.1083	2.5704	2.5704	2.0642	2.0642	3.1202	1.8128		3.5718	2.3473	3.5718	2.3473
H9	3.2306	1.0912	3.2306	2.0260	3.6764	2.0260	4.0351	3.5718		1.8128	4.0351	3.5718
H10	2.5704	1.1083	2.5704	2.0642	3.1202	2.0642	3.5718	2.3473	1.8128		3.5718	2.3473
H11	3.2306	3.2306	1.0912	3.6764	2.0260	2.0260	4.0351	3.5718	4.0351	3.5718		1.8128
H12	2.5704	2.5704	1.1083	3.1202	2.0642	2.0642	3.5718	2.3473	3.5718	2.3473	1.8128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.727	C1	O5	C3	108.727
C2	O6	C3	108.727	O4	C1	O5	111.641
O4	C1	H7	107.534	O4	C1	H8	109.549
O4	C2	O6	111.641	O4	C2	H9	107.534
O4	C2	H10	109.549	O5	C1	H7	107.534
O5	C1	H8	109.549	O5	C3	O6	111.641
O5	C3	H11	107.534	O5	C3	H12	109.549
O6	C2	H9	107.534	O6	C2	H10	109.549
O6	C3	H11	107.534	O6	C3	H12	109.549
H7	C1	H8	111.012	H9	C2	H10	111.012
H11	C3	H12	111.012

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-311G*

States and conformations

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