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	hartrees
Energy at 0K	-343.275369
Energy at 298.15K
HF Energy	-343.275369
Nuclear repulsion energy	272.204223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3050	9.59
2	A₁	2970	2846	210.98
3	A₁	1532	1469	5.53
4	A₁	1259	1206	26.90
5	A₁	1013	971	89.48
6	A₁	780	747	0.93
7	A₁	471	451	19.08
8	A₂	1417	1359	0.00
9	A₂	1274	1221	0.00
10	A₂	1002	961	0.00
11	E	3179	3047	35.94
11	E	3179	3047	35.94
12	E	2950	2828	26.46
12	E	2950	2828	26.46
13	E	1514	1452	5.04
13	E	1514	1452	5.04
14	E	1467	1406	29.37
14	E	1467	1406	29.37
15	E	1356	1300	1.98
15	E	1356	1300	1.98
16	E	1222	1172	249.80
16	E	1222	1172	249.79
17	E	1104	1058	44.88
17	E	1104	1058	44.88
18	E	993	952	46.07
18	E	993	952	46.07
19	E	540	518	8.17
19	E	540	518	8.17
20	E	304	291	0.11
20	E	304	291	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.318	0.178
C2	-1.141	-0.659	0.178
C3	1.141	-0.659	0.178
O4	-1.158	0.669	-0.263
O5	1.158	0.669	-0.263
O6	0.000	-1.337	-0.263
H7	0.000	2.320	-0.246
H8	0.000	1.362	1.283
H9	-2.009	-1.160	-0.246
H10	-1.179	-0.681	1.283
H11	2.009	-1.160	-0.246
H12	1.179	-0.681	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2829	2.2829	1.3992	1.3992	2.6916	1.0879	1.1057	3.2180	2.5702	3.2180	2.5702
C2	2.2829		2.2829	1.3992	2.6916	1.3992	3.2180	2.5702	1.0879	1.1057	3.2180	2.5702
C3	2.2829	2.2829		2.6916	1.3992	1.3992	3.2180	2.5702	3.2180	2.5702	1.0879	1.1057
O4	1.3992	1.3992	2.6916		2.3158	2.3158	2.0167	2.0526	2.0167	2.0526	3.6567	3.1104
O5	1.3992	2.6916	1.3992	2.3158		2.3158	2.0167	2.0526	3.6567	3.1104	2.0167	2.0526
O6	2.6916	1.3992	1.3992	2.3158	2.3158		3.6567	3.1104	2.0167	2.0526	2.0167	2.0526
H7	1.0879	3.2180	3.2180	2.0167	2.0167	3.6567		1.8047	4.0177	3.5681	4.0177	3.5681
H8	1.1057	2.5702	2.5702	2.0526	2.0526	3.1104	1.8047		3.5681	2.3582	3.5681	2.3582
H9	3.2180	1.0879	3.2180	2.0167	3.6567	2.0167	4.0177	3.5681		1.8047	4.0177	3.5681
H10	2.5702	1.1057	2.5702	2.0526	3.1104	2.0526	3.5681	2.3582	1.8047		3.5681	2.3582
H11	3.2180	3.2180	1.0879	3.6567	2.0167	2.0167	4.0177	3.5681	4.0177	3.5681		1.8047
H12	2.5702	2.5702	1.1057	3.1104	2.0526	2.0526	3.5681	2.3582	3.5681	2.3582	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.327	C1	O5	C3	109.327
C2	O6	C3	109.327	O4	C1	O5	111.694
O4	C1	H7	107.709	O4	C1	H8	109.498
O4	C2	O6	111.694	O4	C2	H9	107.709
O4	C2	H10	109.498	O5	C1	H7	107.709
O5	C1	H8	109.498	O5	C3	O6	111.694
O5	C3	H11	107.709	O5	C3	H12	109.498
O6	C2	H9	107.709	O6	C2	H10	109.498
O6	C3	H11	107.709	O6	C3	H12	109.498
H7	C1	H8	110.715	H9	C2	H10	110.715
H11	C3	H12	110.715

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

using model chemistry: PBE1PBE/6-311G*

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	-0.123
2	C	-0.123
3	C	-0.123
4	O	-0.311
5	O	-0.311
6	O	-0.311
7	H	0.236
8	H	0.198
9	H	0.236
10	H	0.198
11	H	0.236
12	H	0.198

<r²>	125.122
(<r²>)^1/2	11.186

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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