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	hartrees
Energy at 0K	-343.315379
Energy at 298.15K
HF Energy	-342.974519
Nuclear repulsion energy	269.510028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3068	6.06
2	A₁	2989	2875	170.56
3	A₁	1516	1458	6.00
4	A₁	1238	1191	19.91
5	A₁	978	940	70.69
6	A₁	750	722	0.29
7	A₁	469	451	18.98
8	A₂	1388	1335	0.00
9	A₂	1242	1194	0.00
10	A₂	951	915	0.00
11	E	3186	3065	24.38
11	E	3186	3065	24.38
12	E	2975	2861	24.03
12	E	2975	2861	24.04
13	E	1496	1439	1.20
13	E	1496	1439	1.20
14	E	1425	1370	17.70
14	E	1425	1370	17.69
15	E	1323	1273	1.70
15	E	1323	1273	1.70
16	E	1185	1139	214.57
16	E	1185	1139	214.59
17	E	1073	1032	58.39
17	E	1073	1032	58.39
18	E	946	910	56.37
18	E	946	910	56.36
19	E	526	506	7.91
19	E	526	506	7.91
20	E	297	286	0.11
20	E	297	286	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.183
C2	-1.156	-0.667	0.183
C3	1.156	-0.667	0.183
O4	-1.169	0.675	-0.267
O5	1.169	0.675	-0.267
O6	0.000	-1.349	-0.267
H7	0.000	2.338	-0.249
H8	0.000	1.372	1.290
H9	-2.024	-1.169	-0.249
H10	-1.188	-0.686	1.290
H11	2.024	-1.169	-0.249
H12	1.188	-0.686	1.290

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3113	2.3113	1.4153	1.4153	2.7213	1.0921	1.1076	3.2482	2.5921	3.2482	2.5921
C2	2.3113		2.3113	1.4153	2.7213	1.4153	3.2482	2.5921	1.0921	1.1076	3.2482	2.5921
C3	2.3113	2.3113		2.7213	1.4153	1.4153	3.2482	2.5921	3.2482	2.5921	1.0921	1.1076
O4	1.4153	1.4153	2.7213		2.3373	2.3373	2.0325	2.0675	2.0325	2.0675	3.6870	3.1351
O5	1.4153	2.7213	1.4153	2.3373		2.3373	2.0325	2.0675	3.6870	3.1351	2.0325	2.0675
O6	2.7213	1.4153	1.4153	2.3373	2.3373		3.6870	3.1351	2.0325	2.0675	2.0325	2.0675
H7	1.0921	3.2482	3.2482	2.0325	2.0325	3.6870		1.8167	4.0487	3.5946	4.0487	3.5946
H8	1.1076	2.5921	2.5921	2.0675	2.0675	3.1351	1.8167		3.5946	2.3762	3.5946	2.3762
H9	3.2482	1.0921	3.2482	2.0325	3.6870	2.0325	4.0487	3.5946		1.8167	4.0487	3.5946
H10	2.5921	1.1076	2.5921	2.0675	3.1351	2.0675	3.5946	2.3762	1.8167		3.5946	2.3762
H11	3.2482	3.2482	1.0921	3.6870	2.0325	2.0325	4.0487	3.5946	4.0487	3.5946		1.8167
H12	2.5921	2.5921	1.1076	3.1351	2.0675	2.0675	3.5946	2.3762	3.5946	2.3762	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.479	C1	O5	C3	109.479
C2	O6	C3	109.479	O4	C1	O5	111.321
O4	C1	H7	107.609	O4	C1	H8	109.467
O4	C2	O6	111.321	O4	C2	H9	107.609
O4	C2	H10	109.467	O5	C1	H7	107.609
O5	C1	H8	109.467	O5	C3	O6	111.321
O5	C3	H11	107.609	O5	C3	H12	109.467
O6	C2	H9	107.609	O6	C2	H10	109.467
O6	C3	H11	107.609	O6	C3	H12	109.467
H7	C1	H8	111.354	H9	C2	H10	111.354
H11	C3	H12	111.354

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

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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