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	hartrees
Energy at 0K	-342.692138
Energy at 298.15K
HF Energy	-341.676010
Nuclear repulsion energy	270.670159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3196	10.25
2	A₁	2997	2997	190.88
3	A₁	1532	1532	2.91
4	A₁	1269	1269	27.34
5	A₁	1014	1014	84.08
6	A₁	778	778	1.14
7	A₁	477	477	20.20
8	A₂	1414	1414	0.00
9	A₂	1268	1268	0.00
10	A₂	1053	1053	0.00
11	E	3192	3192	37.38
11	E	3192	3192	37.38
12	E	2978	2978	23.07
12	E	2978	2978	23.07
13	E	1514	1514	1.53
13	E	1514	1514	1.53
14	E	1469	1469	47.14
14	E	1469	1469	47.14
15	E	1350	1350	2.79
15	E	1350	1350	2.79
16	E	1230	1230	256.56
16	E	1230	1230	256.56
17	E	1102	1102	32.51
17	E	1102	1102	32.52
18	E	1003	1003	28.23
18	E	1003	1003	28.23
19	E	542	542	7.99
19	E	542	542	7.98
20	E	303	303	0.22
20	E	303	303	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.181
C2	-1.146	-0.662	0.181
C3	1.146	-0.662	0.181
O4	-1.164	0.672	-0.268
O5	1.164	0.672	-0.268
O6	0.000	-1.344	-0.268
H7	0.000	2.336	-0.241
H8	0.000	1.365	1.295
H9	-2.023	-1.168	-0.241
H10	-1.182	-0.682	1.295
H11	2.023	-1.168	-0.241
H12	1.182	-0.682	1.295

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2919	2.2919	1.4073	1.4073	2.7048	1.0972	1.1141	3.2369	2.5805	3.2369	2.5805
C2	2.2919		2.2919	1.4073	2.7048	1.4073	3.2369	2.5805	1.0972	1.1141	3.2369	2.5805
C3	2.2919	2.2919		2.7048	1.4073	1.4073	3.2369	2.5805	3.2369	2.5805	1.0972	1.1141
O4	1.4073	1.4073	2.7048		2.3280	2.3280	2.0309	2.0678	2.0309	2.0678	3.6802	3.1271
O5	1.4073	2.7048	1.4073	2.3280		2.3280	2.0309	2.0678	3.6802	3.1271	2.0309	2.0678
O6	2.7048	1.4073	1.4073	2.3280	2.3280		3.6802	3.1271	2.0309	2.0678	2.0309	2.0678
H7	1.0972	3.2369	3.2369	2.0309	2.0309	3.6802		1.8168	4.0462	3.5868	4.0462	3.5868
H8	1.1141	2.5805	2.5805	2.0678	2.0678	3.1271	1.8168		3.5868	2.3638	3.5868	2.3638
H9	3.2369	1.0972	3.2369	2.0309	3.6802	2.0309	4.0462	3.5868		1.8168	4.0462	3.5868
H10	2.5805	1.1141	2.5805	2.0678	3.1271	2.0678	3.5868	2.3638	1.8168		3.5868	2.3638
H11	3.2369	3.2369	1.0972	3.6802	2.0309	2.0309	4.0462	3.5868	4.0462	3.5868		1.8168
H12	2.5805	2.5805	1.1141	3.1271	2.0678	2.0678	3.5868	2.3638	3.5868	2.3638	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.033	C1	O5	C3	109.033
C2	O6	C3	109.033	O4	C1	O5	111.600
O4	C1	H7	107.725	O4	C1	H8	109.639
O4	C2	O6	111.600	O4	C2	H9	107.725
O4	C2	H10	109.639	O5	C1	H7	107.725
O5	C1	H8	109.639	O5	C3	O6	111.600
O5	C3	H11	107.725	O5	C3	H12	109.639
O6	C2	H9	107.725	O6	C2	H10	109.639
O6	C3	H11	107.725	O6	C3	H12	109.639
H7	C1	H8	110.481	H9	C2	H10	110.481
H11	C3	H12	110.481

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

using model chemistry: CCSD=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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