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	hartrees
Energy at 0K	-341.529822
Energy at 298.15K	-341.539469
HF Energy	-341.529822
Nuclear repulsion energy	265.097502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3018	7.37
2	A₁	3006	2847	138.95
3	A₁	1572	1489	12.54
4	A₁	1226	1161	8.90
5	A₁	984	932	86.05
6	A₁	733	694	2.04
7	A₁	445	422	27.08
8	A₂	1412	1338	0.00
9	A₂	1257	1191	0.00
10	A₂	991	939	0.00
11	E	3180	3012	13.38
11	E	3180	3012	13.36
12	E	2993	2835	18.68
12	E	2993	2835	18.68
13	E	1550	1469	0.32
13	E	1550	1469	0.32
14	E	1466	1389	17.09
14	E	1466	1389	17.17
15	E	1338	1268	0.15
15	E	1338	1268	0.14
16	E	1169	1108	191.59
16	E	1169	1108	191.90
17	E	1075	1018	48.53
17	E	1075	1018	48.43
18	E	938	889	16.78
18	E	938	889	16.71
19	E	514	487	15.77
19	E	514	487	15.77
20	E	286	271	0.08
20	E	286	271	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.361	0.186
C2	-1.178	-0.680	0.186
C3	1.178	-0.680	0.186
O4	-1.193	0.689	-0.269
O5	1.193	0.689	-0.269
O6	0.000	-1.378	-0.269
H7	0.000	2.354	-0.251
H8	0.000	1.400	1.288
H9	-2.039	-1.177	-0.251
H10	-1.213	-0.700	1.288
H11	2.039	-1.177	-0.251
H12	1.213	-0.700	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3568	2.3568	1.4430	1.4430	2.7761	1.0855	1.1023	3.2846	2.6327	3.2846	2.6327
C2	2.3568		2.3568	1.4430	2.7761	1.4430	3.2846	2.6327	1.0855	1.1023	3.2846	2.6327
C3	2.3568	2.3568		2.7761	1.4430	1.4430	3.2846	2.6327	3.2846	2.6327	1.0855	1.1023
O4	1.4430	1.4430	2.7761		2.3864	2.3864	2.0487	2.0866	2.0487	2.0866	3.7320	3.1845
O5	1.4430	2.7761	1.4430	2.3864		2.3864	2.0487	2.0866	3.7320	3.1845	2.0487	2.0866
O6	2.7761	1.4430	1.4430	2.3864	2.3864		3.7320	3.1846	2.0487	2.0866	2.0487	2.0866
H7	1.0855	3.2846	3.2846	2.0487	2.0487	3.7320		1.8108	4.0775	3.6288	4.0775	3.6288
H8	1.1023	2.6327	2.6327	2.0866	2.0866	3.1846	1.8108		3.6288	2.4253	3.6288	2.4253
H9	3.2846	1.0855	3.2846	2.0487	3.7320	2.0487	4.0775	3.6288		1.8108	4.0775	3.6288
H10	2.6327	1.1023	2.6327	2.0866	3.1845	2.0866	3.6288	2.4253	1.8108		3.6288	2.4253
H11	3.2846	3.2846	1.0855	3.7320	2.0487	2.0487	4.0775	3.6288	4.0775	3.6288		1.8108
H12	2.6327	2.6327	1.1023	3.1845	2.0866	2.0866	3.6288	2.4253	3.6288	2.4253	1.8108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.495	C1	O5	C3	109.495
C2	O6	C3	109.495	O4	C1	O5	111.555
O4	C1	H7	107.390	O4	C1	H8	109.392
O4	C2	O6	111.555	O4	C2	H9	107.390
O4	C2	H10	109.392	O5	C1	H7	107.390
O5	C1	H8	109.392	O5	C3	O6	111.555
O5	C3	H11	107.390	O5	C3	H12	109.392
O6	C2	H9	107.390	O6	C2	H10	109.392
O6	C3	H11	107.390	O6	C3	H12	109.392
H7	C1	H8	111.716	H9	C2	H10	111.716
H11	C3	H12	111.716

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

using model chemistry: M06-2X/3-21G*

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	0.091
2	C	0.091
3	C	0.091
4	O	-0.522
5	O	-0.522
6	O	-0.522
7	H	0.249
8	H	0.183
9	H	0.249
10	H	0.183
11	H	0.249
12	H	0.183

	x	y	z
x	5.609	0.000	0.000
y	0.000	5.604	0.003
z	0.000	0.003	4.392

<r²>	130.858
(<r²>)^1/2	11.439

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

using model chemistry: M06-2X/3-21G*

States and conformations

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