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	hartrees
Energy at 0K	-343.309317
Energy at 298.15K
HF Energy	-343.309317
Nuclear repulsion energy	265.168384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3096	7.65
2	A₁	3001	2874	179.69
3	A₁	1542	1476	11.14
4	A₁	1217	1165	9.49
5	A₁	949	909	87.96
6	A₁	718	688	1.99
7	A₁	428	410	25.45
8	A₂	1399	1340	0.00
9	A₂	1235	1182	0.00
10	A₂	901	863	0.00
11	E	3227	3091	15.47
11	E	3227	3091	15.48
12	E	2985	2859	23.40
12	E	2985	2859	23.40
13	E	1523	1459	1.29
13	E	1523	1459	1.29
14	E	1437	1377	11.89
14	E	1437	1377	11.89
15	E	1316	1260	0.25
15	E	1316	1260	0.25
16	E	1147	1098	156.80
16	E	1147	1098	156.79
17	E	1046	1002	95.92
17	E	1046	1002	95.92
18	E	898	860	36.48
18	E	898	860	36.48
19	E	503	482	13.47
19	E	503	482	13.47
20	E	277	265	0.09
20	E	277	265	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.364	0.184
C2	-1.182	-0.682	0.184
C3	1.182	-0.682	0.184
O4	-1.191	0.687	-0.266
O5	1.191	0.687	-0.266
O6	0.000	-1.375	-0.266
H7	0.000	2.352	-0.266
H8	0.000	1.416	1.286
H9	-2.037	-1.176	-0.266
H10	-1.226	-0.708	1.286
H11	2.037	-1.176	-0.266
H12	1.226	-0.708	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3633	2.3633	1.4416	1.4416	2.7759	1.0851	1.1036	3.2871	2.6485	3.2871	2.6485
C2	2.3633		2.3633	1.4416	2.7759	1.4416	3.2871	2.6485	1.0851	1.1036	3.2871	2.6485
C3	2.3633	2.3633		2.7759	1.4416	1.4416	3.2871	2.6485	3.2871	2.6485	1.0851	1.1036
O4	1.4416	1.4416	2.7759		2.3813	2.3813	2.0465	2.0873	2.0465	2.0873	3.7268	3.1934
O5	1.4416	2.7759	1.4416	2.3813		2.3813	2.0465	2.0873	3.7268	3.1934	2.0465	2.0873
O6	2.7759	1.4416	1.4416	2.3813	2.3813		3.7268	3.1934	2.0465	2.0873	2.0465	2.0873
H7	1.0851	3.2871	3.2871	2.0465	2.0465	3.7268		1.8125	4.0737	3.6437	4.0737	3.6437
H8	1.1036	2.6485	2.6485	2.0873	2.0873	3.1934	1.8125		3.6437	2.4527	3.6437	2.4527
H9	3.2871	1.0851	3.2871	2.0465	3.7268	2.0465	4.0737	3.6437		1.8125	4.0737	3.6437
H10	2.6485	1.1036	2.6485	2.0873	3.1934	2.0873	3.6437	2.4527	1.8125		3.6437	2.4527
H11	3.2871	3.2871	1.0851	3.7268	2.0465	2.0465	4.0737	3.6437	4.0737	3.6437		1.8125
H12	2.6485	2.6485	1.1036	3.1934	2.0873	2.0873	3.6437	2.4527	3.6437	2.4527	1.8125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.112	C1	O5	C3	110.112
C2	O6	C3	110.112	O4	C1	O5	111.371
O4	C1	H7	107.347	O4	C1	H8	109.477
O4	C2	O6	111.371	O4	C2	H9	107.347
O4	C2	H10	109.477	O5	C1	H7	107.347
O5	C1	H8	109.477	O5	C3	O6	111.371
O5	C3	H11	107.347	O5	C3	H12	109.477
O6	C2	H9	107.347	O6	C2	H10	109.477
O6	C3	H11	107.347	O6	C3	H12	109.477
H7	C1	H8	111.809	H9	C2	H10	111.809
H11	C3	H12	111.809

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

using model chemistry: B3PW91/6-31G

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	0.113
2	C	0.113
3	C	0.113
4	O	-0.488
5	O	-0.488
6	O	-0.488
7	H	0.215
8	H	0.159
9	H	0.215
10	H	0.159
11	H	0.215
12	H	0.159

<r²>	131.024
(<r²>)^1/2	11.447

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

using model chemistry: B3PW91/6-31G

States and conformations

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