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	hartrees
Energy at 0K	-343.530991
Energy at 298.15K
HF Energy	-343.530991
Nuclear repulsion energy	272.302398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3041	7.18
2	A₁	2946	2828	203.32
3	A₁	1502	1442	5.73
4	A₁	1240	1190	27.85
5	A₁	1002	962	90.68
6	A₁	767	736	1.85
7	A₁	452	434	16.46
8	A₂	1398	1342	0.00
9	A₂	1254	1204	0.00
10	A₂	979	940	0.18
11	E	3164	3038	32.26
11	E	3164	3038	32.23
12	E	2930	2813	22.94
12	E	2930	2813	22.99
13	E	1488	1429	4.40
13	E	1488	1429	4.40
14	E	1445	1387	25.72
14	E	1445	1387	25.70
15	E	1336	1283	1.46
15	E	1336	1283	1.46
16	E	1206	1158	249.69
16	E	1206	1158	249.64
17	E	1086	1042	35.79
17	E	1086	1042	35.85
18	E	980	941	49.03
18	E	980	941	49.01
19	E	527	506	8.31
19	E	527	506	8.31
20	E	291	279	0.04
20	E	291	279	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.316	0.181
C2	-1.139	-0.658	0.181
C3	1.139	-0.658	0.181
O4	-1.158	0.668	-0.268
O5	1.158	0.668	-0.268
O6	0.000	-1.337	-0.268
H7	0.000	2.321	-0.229
H8	0.000	1.340	1.286
H9	-2.010	-1.161	-0.229
H10	-1.160	-0.670	1.286
H11	2.010	-1.161	-0.229
H12	1.160	-0.670	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2787	2.2787	1.4004	1.4004	2.6902	1.0858	1.1046	3.2155	2.5509	3.2155	2.5509
C2	2.2787		2.2787	1.4004	2.6902	1.4004	3.2155	2.5509	1.0858	1.1046	3.2155	2.5509
C3	2.2787	2.2787		2.6902	1.4004	1.4004	3.2155	2.5509	3.2155	2.5509	1.0858	1.1046
O4	1.4004	1.4004	2.6902		2.3154	2.3154	2.0182	2.0507	2.0182	2.0507	3.6580	3.0947
O5	1.4004	2.6902	1.4004	2.3154		2.3154	2.0182	2.0507	3.6580	3.0947	2.0182	2.0507
O6	2.6902	1.4004	1.4004	2.3154	2.3154		3.6580	3.0947	2.0182	2.0507	2.0182	2.0507
H7	1.0858	3.2155	3.2155	2.0182	2.0182	3.6580		1.8046	4.0201	3.5474	4.0201	3.5474
H8	1.1046	2.5509	2.5509	2.0507	2.0507	3.0947	1.8046		3.5474	2.3201	3.5474	2.3201
H9	3.2155	1.0858	3.2155	2.0182	3.6580	2.0182	4.0201	3.5474		1.8046	4.0202	3.5474
H10	2.5509	1.1046	2.5509	2.0507	3.0947	2.0507	3.5474	2.3201	1.8046		3.5474	2.3201
H11	3.2155	3.2155	1.0858	3.6580	2.0182	2.0182	4.0201	3.5474	4.0202	3.5474		1.8046
H12	2.5509	2.5509	1.1046	3.0947	2.0507	2.0507	3.5474	2.3201	3.5474	2.3201	1.8046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.893	C1	O5	C3	108.893
C2	O6	C3	108.893	O4	C1	O5	111.513
O4	C1	H7	107.864	O4	C1	H8	109.325
O4	C2	O6	111.513	O4	C2	H9	107.864
O4	C2	H10	109.325	O5	C1	H7	107.864
O5	C1	H8	109.325	O5	C3	O6	111.513
O5	C3	H11	107.864	O5	C3	H12	109.325
O6	C2	H9	107.864	O6	C2	H10	109.325
O6	C3	H11	107.864	O6	C3	H12	109.325
H7	C1	H8	110.944	H9	C2	H10	110.943
H11	C3	H12	110.943

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	C	0.071
2	C	0.071
3	C	0.071
4	O	-0.328
5	O	-0.328
6	O	-0.328
7	H	0.143
8	H	0.114
9	H	0.143
10	H	0.114
11	H	0.143
12	H	0.114

	x	y	z
x	6.405	0.000	0.000
y	0.000	6.407	-0.000
z	0.000	-0.000	5.427

<r²>	124.832
(<r²>)^1/2	11.173

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

using model chemistry: B1B95/6-311G**

States and conformations

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