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	hartrees
Energy at 0K	-343.205878
Energy at 298.15K
HF Energy	-343.205878
Nuclear repulsion energy	269.393928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3025	7.92
2	A₁	2841	2812	171.80
3	A₁	1455	1440	7.61
4	A₁	1202	1190	19.41
5	A₁	963	953	64.18
6	A₁	733	726	0.57
7	A₁	461	456	14.32
8	A₂	1350	1336	0.00
9	A₂	1203	1191	0.00
10	A₂	882	873	0.00
11	E	3053	3021	33.62
11	E	3053	3021	33.61
12	E	2824	2795	25.17
12	E	2824	2795	25.18
13	E	1440	1425	3.73
13	E	1440	1425	3.73
14	E	1394	1380	21.33
14	E	1394	1380	21.33
15	E	1286	1273	0.45
15	E	1286	1273	0.45
16	E	1143	1131	194.49
16	E	1143	1131	194.50
17	E	1049	1038	47.00
17	E	1049	1038	47.01
18	E	934	925	42.84
18	E	934	925	42.84
19	E	514	509	6.54
19	E	514	509	6.54
20	E	294	291	0.01
20	E	294	291	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.326	0.184
C2	-1.148	-0.663	0.184
C3	1.148	-0.663	0.184
O4	-1.172	0.677	-0.271
O5	1.172	0.677	-0.271
O6	0.000	-1.354	-0.271
H7	0.000	2.342	-0.236
H8	0.000	1.359	1.302
H9	-2.028	-1.171	-0.236
H10	-1.177	-0.679	1.302
H11	2.028	-1.171	-0.236
H12	1.177	-0.679	1.302

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2961	2.2961	1.4152	1.4152	2.7178	1.0998	1.1183	3.2442	2.5796	3.2442	2.5796
C2	2.2961		2.2961	1.4152	2.7178	1.4152	3.2442	2.5796	1.0998	1.1183	3.2442	2.5796
C3	2.2961	2.2961		2.7178	1.4152	1.4152	3.2442	2.5796	3.2442	2.5796	1.0998	1.1183
O4	1.4152	1.4152	2.7178		2.3446	2.3446	2.0370	2.0772	2.0370	2.0772	3.6961	3.1357
O5	1.4152	2.7178	1.4152	2.3446		2.3446	2.0370	2.0772	3.6961	3.1357	2.0370	2.0772
O6	2.7178	1.4152	1.4152	2.3446	2.3446		3.6961	3.1357	2.0370	2.0772	2.0370	2.0772
H7	1.0998	3.2442	3.2442	2.0370	2.0370	3.6961		1.8251	4.0570	3.5887	4.0570	3.5887
H8	1.1183	2.5796	2.5796	2.0772	2.0772	3.1357	1.8251		3.5887	2.3535	3.5887	2.3535
H9	3.2442	1.0998	3.2442	2.0370	3.6961	2.0370	4.0570	3.5887		1.8251	4.0570	3.5887
H10	2.5796	1.1183	2.5796	2.0772	3.1357	2.0772	3.5887	2.3535	1.8251		3.5887	2.3535
H11	3.2442	3.2442	1.0998	3.6961	2.0370	2.0370	4.0570	3.5887	4.0570	3.5887		1.8251
H12	2.5796	2.5796	1.1183	3.1357	2.0772	2.0772	3.5887	2.3535	3.5887	2.3535	1.8251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.434	C1	O5	C3	108.434
C2	O6	C3	108.434	O4	C1	O5	111.864
O4	C1	H7	107.516	O4	C1	H8	109.591
O4	C2	O6	111.864	O4	C2	H9	107.516
O4	C2	H10	109.591	O5	C1	H7	107.516
O5	C1	H8	109.591	O5	C3	O6	111.864
O5	C3	H11	107.516	O5	C3	H12	109.591
O6	C2	H9	107.516	O6	C2	H10	109.591
O6	C3	H11	107.516	O6	C3	H12	109.591
H7	C1	H8	110.733	H9	C2	H10	110.733
H11	C3	H12	110.733

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.039
2	C	-0.039
3	C	-0.039
4	O	-0.188
5	O	-0.188
6	O	-0.188
7	H	0.137
8	H	0.090
9	H	0.137
10	H	0.090
11	H	0.137
12	H	0.090

<r²>	126.943
(<r²>)^1/2	11.267

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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