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	hartrees
Energy at 0K	-343.729641
Energy at 298.15K
HF Energy	-343.729641
Nuclear repulsion energy	270.530569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3040	6.05
2	A₁	2944	2852	183.04
3	A₁	1523	1476	5.56
4	A₁	1243	1204	21.72
5	A₁	981	951	74.35
6	A₁	758	734	0.19
7	A₁	455	441	19.28
8	A₂	1403	1359	0.00
9	A₂	1250	1211	0.00
10	A₂	932	903	0.00
11	E	3134	3036	28.36
11	E	3134	3036	28.36
12	E	2928	2837	24.46
12	E	2928	2837	24.46
13	E	1506	1459	1.33
13	E	1506	1459	1.33
14	E	1440	1395	17.18
14	E	1440	1395	17.18
15	E	1329	1287	1.13
15	E	1329	1287	1.13
16	E	1185	1148	205.40
16	E	1185	1148	205.41
17	E	1077	1044	73.00
17	E	1077	1044	73.00
18	E	943	913	56.73
18	E	943	913	56.73
19	E	531	515	7.47
19	E	531	515	7.47
20	E	291	281	0.08
20	E	291	281	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.333	0.178
C2	-1.155	-0.667	0.178
C3	1.155	-0.667	0.178
O4	-1.164	0.672	-0.261
O5	1.164	0.672	-0.261
O6	0.000	-1.344	-0.261
H7	0.000	2.327	-0.258
H8	0.000	1.389	1.278
H9	-2.015	-1.163	-0.258
H10	-1.203	-0.695	1.278
H11	2.015	-1.163	-0.258
H12	1.203	-0.695	1.278

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3095	2.3095	1.4087	1.4087	2.7130	1.0849	1.1011	3.2379	2.6019	3.2379	2.6019
C2	2.3095		2.3095	1.4087	2.7130	1.4087	3.2379	2.6019	1.0849	1.1011	3.2379	2.6019
C3	2.3095	2.3095		2.7130	1.4087	1.4087	3.2379	2.6019	3.2379	2.6019	1.0849	1.1011
O4	1.4087	1.4087	2.7130		2.3277	2.3277	2.0230	2.0581	2.0230	2.0581	3.6706	3.1364
O5	1.4087	2.7130	1.4087	2.3277		2.3277	2.0230	2.0581	3.6706	3.1364	2.0230	2.0581
O6	2.7130	1.4087	1.4087	2.3277	2.3277		3.6706	3.1364	2.0230	2.0581	2.0230	2.0581
H7	1.0849	3.2379	3.2379	2.0230	2.0230	3.6706		1.7994	4.0299	3.5966	4.0299	3.5966
H8	1.1011	2.6019	2.6019	2.0581	2.0581	3.1364	1.7994		3.5966	2.4065	3.5966	2.4065
H9	3.2379	1.0849	3.2379	2.0230	3.6706	2.0230	4.0299	3.5966		1.7994	4.0299	3.5966
H10	2.6019	1.1011	2.6019	2.0581	3.1364	2.0581	3.5966	2.4065	1.7994		3.5966	2.4065
H11	3.2379	3.2379	1.0849	3.6706	2.0230	2.0230	4.0299	3.5966	4.0299	3.5966		1.7994
H12	2.6019	2.6019	1.1011	3.1364	2.0581	2.0581	3.5966	2.4065	3.5966	2.4065	1.7994

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	111.416
O4	C1	H7	107.736	O4	C1	H8	109.566
O4	C2	O6	111.416	O4	C2	H9	107.736
O4	C2	H10	109.566	O5	C1	H7	107.736
O5	C1	H8	109.566	O5	C3	O6	111.416
O5	C3	H11	107.736	O5	C3	H12	109.566
O6	C2	H9	107.736	O6	C2	H10	109.566
O6	C3	H11	107.736	O6	C3	H12	109.566
H7	C1	H8	110.799	H9	C2	H10	110.799
H11	C3	H12	110.799

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

using model chemistry: B3LYP/cc-pVQZ

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	0.272
2	C	0.272
3	C	0.272
4	O	-0.371
5	O	-0.371
6	O	-0.371
7	H	0.126
8	H	-0.028
9	H	0.126
10	H	-0.028
11	H	0.126
12	H	-0.028

<r²>	126.833
(<r²>)^1/2	11.262

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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