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	hartrees
Energy at 0K	-343.327060
Energy at 298.15K
HF Energy	-343.327060
Nuclear repulsion energy	272.168074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3033	4.65
2	A₁	2957	2843	172.70
3	A₁	1516	1457	6.14
4	A₁	1247	1199	22.14
5	A₁	1007	968	75.62
6	A₁	771	741	0.92
7	A₁	464	446	18.31
8	A₂	1399	1345	0.00
9	A₂	1252	1204	0.00
10	A₂	995	957	0.00
11	E	3152	3030	26.29
11	E	3152	3030	26.29
12	E	2943	2829	22.56
12	E	2943	2829	22.55
13	E	1498	1440	3.25
13	E	1498	1440	3.25
14	E	1437	1382	18.17
14	E	1437	1382	18.17
15	E	1335	1283	3.09
15	E	1335	1283	3.09
16	E	1211	1165	244.19
16	E	1211	1165	244.19
17	E	1091	1049	35.89
17	E	1091	1049	35.89
18	E	982	945	50.48
18	E	982	945	50.48
19	E	536	515	7.86
19	E	536	515	7.86
20	E	299	287	0.05
20	E	299	287	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.179
C2	-1.143	-0.660	0.179
C3	1.143	-0.660	0.179
O4	-1.157	0.668	-0.264
O5	1.157	0.668	-0.264
O6	0.000	-1.336	-0.264
H7	0.000	2.322	-0.243
H8	0.000	1.360	1.282
H9	-2.011	-1.161	-0.243
H10	-1.178	-0.680	1.282
H11	2.011	-1.161	-0.243
H12	1.178	-0.680	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2863	2.2863	1.3998	1.3998	2.6924	1.0873	1.1041	3.2214	2.5700	3.2214	2.5700
C2	2.2863		2.2863	1.3998	2.6924	1.3998	3.2214	2.5700	1.0873	1.1041	3.2214	2.5700
C3	2.2863	2.2863		2.6924	1.3998	1.3998	3.2214	2.5700	3.2214	2.5700	1.0873	1.1041
O4	1.3998	1.3998	2.6924		2.3136	2.3136	2.0186	2.0512	2.0186	2.0512	3.6578	3.1077
O5	1.3998	2.6924	1.3998	2.3136		2.3136	2.0186	2.0512	3.6578	3.1077	2.0186	2.0512
O6	2.6924	1.3998	1.3998	2.3136	2.3136		3.6578	3.1077	2.0186	2.0512	2.0186	2.0512
H7	1.0873	3.2214	3.2214	2.0186	2.0186	3.6578		1.8035	4.0218	3.5675	4.0218	3.5675
H8	1.1041	2.5700	2.5700	2.0512	2.0512	3.1077	1.8035		3.5675	2.3558	3.5675	2.3558
H9	3.2214	1.0873	3.2214	2.0186	3.6578	2.0186	4.0218	3.5675		1.8035	4.0218	3.5675
H10	2.5700	1.1041	2.5700	2.0512	3.1077	2.0512	3.5675	2.3558	1.8035		3.5675	2.3558
H11	3.2214	3.2214	1.0873	3.6578	2.0186	2.0186	4.0218	3.5675	4.0218	3.5675		1.8035
H12	2.5700	2.5700	1.1041	3.1077	2.0512	2.0512	3.5675	2.3558	3.5675	2.3558	1.8035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.503	C1	O5	C3	109.503
C2	O6	C3	109.503	O4	C1	O5	111.467
O4	C1	H7	107.850	O4	C1	H8	109.447
O4	C2	O6	111.467	O4	C2	H9	107.850
O4	C2	H10	109.447	O5	C1	H7	107.850
O5	C1	H8	109.447	O5	C3	O6	111.467
O5	C3	H11	107.850	O5	C3	H12	109.447
O6	C2	H9	107.850	O6	C2	H10	109.447
O6	C3	H11	107.850	O6	C3	H12	109.447
H7	C1	H8	110.765	H9	C2	H10	110.765
H11	C3	H12	110.765

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.515
5	O	-0.515
6	O	-0.515
7	H	0.396
8	H	0.269
9	H	0.396
10	H	0.269
11	H	0.396
12	H	0.269

<r²>	125.331
(<r²>)^1/2	11.195

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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