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	hartrees
Energy at 0K	-343.516832
Energy at 298.15K
HF Energy	-343.516832
Nuclear repulsion energy	263.196161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3103	6.49
2	A₁	3002	2886	229.00
3	A₁	1515	1457	9.68
4	A₁	1210	1163	7.36
5	A₁	923	888	74.60
6	A₁	706	679	1.39
7	A₁	430	413	27.14
8	A₂	1400	1345	0.00
9	A₂	1224	1176	0.00
10	A₂	886	852	0.00
11	E	3223	3098	21.81
11	E	3223	3098	21.80
12	E	2986	2871	32.63
12	E	2986	2871	32.63
13	E	1500	1442	1.96
13	E	1500	1442	1.95
14	E	1434	1378	9.88
14	E	1434	1378	9.88
15	E	1302	1252	0.91
15	E	1302	1252	0.91
16	E	1142	1098	135.91
16	E	1142	1098	135.91
17	E	1039	998	112.12
17	E	1039	998	112.11
18	E	870	837	51.51
18	E	870	837	51.52
19	E	495	475	12.69
19	E	495	475	12.69
20	E	274	263	0.06
20	E	274	263	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.377	0.186
C2	-1.193	-0.689	0.186
C3	1.193	-0.689	0.186
O4	-1.199	0.692	-0.267
O5	1.199	0.692	-0.267
O6	0.000	-1.385	-0.267
H7	0.000	2.365	-0.270
H8	0.000	1.429	1.291
H9	-2.048	-1.182	-0.270
H10	-1.238	-0.714	1.291
H11	2.048	-1.182	-0.270
H12	1.238	-0.714	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3853	2.3853	1.4536	1.4536	2.7989	1.0876	1.1063	3.3094	2.6698	3.3094	2.6698
C2	2.3853		2.3853	1.4536	2.7989	1.4536	3.3094	2.6698	1.0876	1.1063	3.3094	2.6698
C3	2.3853	2.3853		2.7989	1.4536	1.4536	3.3094	2.6698	3.3094	2.6698	1.0876	1.1063
O4	1.4536	1.4536	2.7989		2.3983	2.3983	2.0578	2.1002	2.0578	2.1002	3.7493	3.2166
O5	1.4536	2.7989	1.4536	2.3983		2.3983	2.0578	2.1002	3.7493	3.2166	2.0578	2.1002
O6	2.7989	1.4536	1.4536	2.3983	2.3983		3.7493	3.2166	2.0578	2.1002	2.0578	2.1002
H7	1.0876	3.3094	3.3094	2.0578	2.0578	3.7493		1.8200	4.0956	3.6673	4.0956	3.6673
H8	1.1063	2.6698	2.6698	2.1002	2.1002	3.2166	1.8200		3.6673	2.4750	3.6673	2.4750
H9	3.3094	1.0876	3.3094	2.0578	3.7493	2.0578	4.0956	3.6673		1.8200	4.0956	3.6673
H10	2.6698	1.1063	2.6698	2.1002	3.2166	2.1002	3.6673	2.4750	1.8200		3.6673	2.4750
H11	3.3094	3.3094	1.0876	3.7493	2.0578	2.0578	4.0956	3.6673	4.0956	3.6673		1.8200
H12	2.6698	2.6698	1.1063	3.2166	2.1002	2.1002	3.6673	2.4750	3.6673	2.4750	1.8200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.271	C1	O5	C3	110.271
C2	O6	C3	110.271	O4	C1	O5	111.173
O4	C1	H7	107.268	O4	C1	H8	109.504
O4	C2	O6	111.173	O4	C2	H9	107.268
O4	C2	H10	109.504	O5	C1	H7	107.268
O5	C1	H8	109.504	O5	C3	O6	111.173
O5	C3	H11	107.268	O5	C3	H12	109.504
O6	C2	H9	107.268	O6	C2	H10	109.504
O6	C3	H11	107.268	O6	C3	H12	109.504
H7	C1	H8	112.105	H9	C2	H10	112.106
H11	C3	H12	112.106

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

using model chemistry: B3LYP/SDD

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	-0.149
2	C	-0.149
3	C	-0.149
4	O	-0.272
5	O	-0.272
6	O	-0.272
7	H	0.240
8	H	0.181
9	H	0.240
10	H	0.181
11	H	0.240
12	H	0.181

<r²>	132.870
(<r²>)^1/2	11.527

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

using model chemistry: B3LYP/SDD

States and conformations

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