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	hartrees
Energy at 0K	-343.707306
Energy at 298.15K	-343.717021
HF Energy	-343.707306
Nuclear repulsion energy	270.224545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3037	4.94
2	A₁	2946	2850	178.52
3	A₁	1523	1473	4.96
4	A₁	1240	1200	20.61
5	A₁	978	946	73.96
6	A₁	755	731	0.16
7	A₁	454	440	19.40
8	A₂	1400	1354	0.00
9	A₂	1247	1207	0.00
10	A₂	930	900	0.00
11	E	3136	3034	26.07
11	E	3136	3034	26.07
12	E	2931	2835	23.88
12	E	2931	2835	23.88
13	E	1506	1457	1.39
13	E	1506	1457	1.39
14	E	1435	1388	17.08
14	E	1435	1388	17.08
15	E	1326	1283	1.39
15	E	1326	1283	1.39
16	E	1182	1144	203.66
16	E	1182	1144	203.66
17	E	1075	1040	74.06
17	E	1075	1040	74.07
18	E	940	909	60.60
18	E	940	909	60.60
19	E	530	513	7.45
19	E	530	513	7.45
20	E	290	281	0.09
20	E	290	281	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.335	0.173
C2	-1.156	-0.667	0.173
C3	1.156	-0.667	0.173
O4	-1.163	0.672	-0.254
O5	1.163	0.672	-0.254
O6	0.000	-1.343	-0.254
H7	0.000	2.325	-0.273
H8	0.000	1.412	1.273
H9	-2.014	-1.163	-0.273
H10	-1.223	-0.706	1.273
H11	2.014	-1.163	-0.273
H12	1.223	-0.706	1.273

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3121	2.3121	1.4055	1.4055	2.7120	1.0861	1.1034	3.2391	2.6213	3.2391	2.6213
C2	2.3121		2.3121	1.4055	2.7120	1.4055	3.2391	2.6213	1.0861	1.1034	3.2391	2.6213
C3	2.3121	2.3121		2.7120	1.4055	1.4055	3.2391	2.6213	3.2391	2.6213	1.0861	1.1034
O4	1.4055	1.4055	2.7120		2.3266	2.3266	2.0220	2.0578	2.0220	2.0579	3.6687	3.1503
O5	1.4055	2.7120	1.4055	2.3266		2.3266	2.0220	2.0578	3.6687	3.1503	2.0220	2.0579
O6	2.7120	1.4055	1.4055	2.3266	2.3266		3.6687	3.1503	2.0220	2.0579	2.0220	2.0579
H7	1.0861	3.2391	3.2391	2.0220	2.0220	3.6687		1.7959	4.0276	3.6158	4.0276	3.6158
H8	1.1034	2.6213	2.6213	2.0578	2.0578	3.1503	1.7959		3.6158	2.4454	3.6158	2.4454
H9	3.2391	1.0861	3.2391	2.0220	3.6687	2.0220	4.0276	3.6158		1.7959	4.0276	3.6158
H10	2.6213	1.1034	2.6213	2.0579	3.1503	2.0579	3.6158	2.4454	1.7959		3.6158	2.4454
H11	3.2391	3.2391	1.0861	3.6687	2.0220	2.0220	4.0276	3.6158	4.0276	3.6158		1.7959
H12	2.6213	2.6213	1.1034	3.1503	2.0579	2.0579	3.6158	2.4454	3.6158	2.4454	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.672	C1	O5	C3	110.672
C2	O6	C3	110.672	O4	C1	O5	111.723
O4	C1	H7	107.802	O4	C1	H8	109.629
O4	C2	O6	111.723	O4	C2	H9	107.802
O4	C2	H10	109.629	O5	C1	H7	107.802
O5	C1	H8	109.629	O5	C3	O6	111.723
O5	C3	H11	107.802	O5	C3	H12	109.629
O6	C2	H9	107.802	O6	C2	H10	109.629
O6	C3	H11	107.802	O6	C3	H12	109.629
H7	C1	H8	110.221	H9	C2	H10	110.221
H11	C3	H12	110.221

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.072
2	C	-0.072
3	C	-0.072
4	O	-0.570
5	O	-0.570
6	O	-0.570
7	H	0.404
8	H	0.238
9	H	0.404
10	H	0.238
11	H	0.404
12	H	0.238

<r²>	127.176
(<r²>)^1/2	11.277

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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