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	hartrees
Energy at 0K	-343.583303
Energy at 298.15K
HF Energy	-343.583303
Nuclear repulsion energy	269.843818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3035	12.64
2	A₁	2949	2827	209.71
3	A₁	1537	1474	5.12
4	A₁	1242	1191	22.87
5	A₁	981	940	83.14
6	A₁	744	713	1.06
7	A₁	454	435	16.70
8	A₂	1401	1343	0.00
9	A₂	1249	1198	0.00
10	A₂	934	895	0.00
11	E	3162	3031	37.65
11	E	3162	3031	37.66
12	E	2932	2811	25.07
12	E	2932	2811	25.06
13	E	1521	1458	0.54
13	E	1521	1458	0.54
14	E	1452	1392	34.23
14	E	1452	1392	34.23
15	E	1335	1280	0.47
15	E	1335	1280	0.47
16	E	1183	1134	216.43
16	E	1183	1134	216.43
17	E	1080	1035	66.03
17	E	1080	1035	66.03
18	E	957	918	46.29
18	E	957	918	46.28
19	E	517	496	8.94
19	E	517	496	8.94
20	E	295	283	0.05
20	E	295	283	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.184
C2	-1.150	-0.664	0.184
C3	1.150	-0.664	0.184
O4	-1.170	0.675	-0.270
O5	1.170	0.675	-0.270
O6	0.000	-1.351	-0.270
H7	0.000	2.333	-0.234
H8	0.000	1.357	1.291
H9	-2.020	-1.166	-0.234
H10	-1.175	-0.679	1.291
H11	2.020	-1.166	-0.234
H12	1.175	-0.679	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3001	2.3001	1.4146	1.4146	2.7171	1.0888	1.1066	3.2372	2.5752	3.2372	2.5752
C2	2.3001		2.3001	1.4146	2.7171	1.4146	3.2372	2.5752	1.0887	1.1066	3.2372	2.5752
C3	2.3001	2.3001		2.7171	1.4146	1.4146	3.2372	2.5752	3.2372	2.5752	1.0887	1.1066
O4	1.4146	1.4146	2.7171		2.3397	2.3397	2.0290	2.0665	2.0290	2.0665	3.6839	3.1257
O5	1.4146	2.7171	1.4146	2.3397		2.3397	2.0290	2.0665	3.6839	3.1257	2.0290	2.0665
O6	2.7171	1.4146	1.4146	2.3397	2.3397		3.6839	3.1257	2.0290	2.0665	2.0290	2.0665
H7	1.0888	3.2372	3.2372	2.0290	2.0290	3.6839		1.8105	4.0407	3.5745	4.0407	3.5745
H8	1.1066	2.5752	2.5752	2.0665	2.0665	3.1257	1.8105		3.5745	2.3508	3.5745	2.3508
H9	3.2372	1.0887	3.2372	2.0290	3.6839	2.0290	4.0407	3.5745		1.8105	4.0407	3.5745
H10	2.5752	1.1066	2.5752	2.0665	3.1257	2.0665	3.5745	2.3508	1.8105		3.5745	2.3508
H11	3.2372	3.2372	1.0887	3.6839	2.0290	2.0290	4.0407	3.5745	4.0407	3.5745		1.8105
H12	2.5752	2.5752	1.1066	3.1257	2.0665	2.0665	3.5745	2.3508	3.5745	2.3508	1.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.773	C1	O5	C3	108.773
C2	O6	C3	108.773	O4	C1	O5	111.572
O4	C1	H7	107.581	O4	C1	H8	109.487
O4	C2	O6	111.572	O4	C2	H9	107.581
O4	C2	H10	109.487	O5	C1	H7	107.581
O5	C1	H8	109.487	O5	C3	O6	111.572
O5	C3	H11	107.581	O5	C3	H12	109.487
O6	C2	H9	107.581	O6	C2	H10	109.487
O6	C3	H11	107.581	O6	C3	H12	109.487
H7	C1	H8	111.117	H9	C2	H10	111.117
H11	C3	H12	111.117

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

using model chemistry: TPSSh/6-31G**

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	0.218
2	C	0.218
3	C	0.218
4	O	-0.468
5	O	-0.468
6	O	-0.468
7	H	0.149
8	H	0.102
9	H	0.149
10	H	0.102
11	H	0.149
12	H	0.102

<r²>	126.585
(<r²>)^1/2	11.251

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

using model chemistry: TPSSh/6-31G**

States and conformations

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