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	hartrees
Energy at 0K	-343.521410
Energy at 298.15K
HF Energy	-343.521410
Nuclear repulsion energy	271.451199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3049	9.89
2	A₁	2955	2845	216.02
3	A₁	1528	1471	5.31
4	A₁	1250	1204	25.62
5	A₁	999	962	88.98
6	A₁	770	742	0.65
7	A₁	464	446	18.59
8	A₂	1411	1358	0.00
9	A₂	1265	1218	0.00
10	A₂	970	934	0.00
11	E	3164	3046	36.37
11	E	3164	3046	36.38
12	E	2936	2827	28.03
12	E	2936	2827	28.03
13	E	1510	1453	3.84
13	E	1510	1453	3.84
14	E	1460	1405	28.65
14	E	1460	1405	28.65
15	E	1347	1297	1.07
15	E	1347	1297	1.07
16	E	1206	1161	234.72
16	E	1206	1161	234.72
17	E	1094	1053	56.27
17	E	1094	1053	56.27
18	E	974	937	50.00
18	E	974	937	49.99
19	E	535	515	7.99
19	E	535	515	7.99
20	E	297	285	0.10
20	E	297	285	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.179
C2	-1.145	-0.661	0.179
C3	1.145	-0.661	0.179
O4	-1.162	0.671	-0.263
O5	1.162	0.671	-0.263
O6	0.000	-1.341	-0.263
H7	0.000	2.323	-0.250
H8	0.000	1.370	1.283
H9	-2.011	-1.161	-0.250
H10	-1.186	-0.685	1.283
H11	2.011	-1.161	-0.250
H12	1.186	-0.685	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2909	2.2909	1.4035	1.4035	2.7002	1.0879	1.1056	3.2248	2.5802	3.2248	2.5802
C2	2.2909		2.2909	1.4035	2.7002	1.4035	3.2248	2.5802	1.0879	1.1056	3.2248	2.5802
C3	2.2909	2.2909		2.7002	1.4035	1.4035	3.2248	2.5802	3.2248	2.5802	1.0879	1.1056
O4	1.4035	1.4035	2.7002		2.3230	2.3230	2.0196	2.0567	2.0196	2.0567	3.6639	3.1212
O5	1.4035	2.7002	1.4035	2.3230		2.3230	2.0196	2.0567	3.6639	3.1212	2.0196	2.0567
O6	2.7002	1.4035	1.4035	2.3230	2.3230		3.6639	3.1212	2.0196	2.0567	2.0196	2.0567
H7	1.0879	3.2248	3.2248	2.0196	2.0196	3.6639		1.8049	4.0230	3.5781	4.0230	3.5781
H8	1.1056	2.5802	2.5802	2.0567	2.0567	3.1212	1.8049		3.5781	2.3725	3.5781	2.3725
H9	3.2248	1.0879	3.2248	2.0196	3.6639	2.0196	4.0230	3.5781		1.8049	4.0230	3.5781
H10	2.5802	1.1056	2.5802	2.0567	3.1212	2.0567	3.5781	2.3725	1.8049		3.5781	2.3725
H11	3.2248	3.2248	1.0879	3.6639	2.0196	2.0196	4.0230	3.5781	4.0230	3.5781		1.8049
H12	2.5802	2.5802	1.1056	3.1212	2.0567	2.0567	3.5781	2.3725	3.5781	2.3725	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.402	C1	O5	C3	109.402
C2	O6	C3	109.403	O4	C1	O5	111.707
O4	C1	H7	107.642	O4	C1	H8	109.544
O4	C2	O6	111.707	O4	C2	H9	107.642
O4	C2	H10	109.544	O5	C1	H7	107.642
O5	C1	H8	109.544	O5	C3	O6	111.707
O5	C3	H11	107.642	O5	C3	H12	109.544
O6	C2	H9	107.642	O6	C2	H10	109.544
O6	C3	H11	107.642	O6	C3	H12	109.544
H7	C1	H8	110.739	H9	C2	H10	110.739
H11	C3	H12	110.739

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

using model chemistry: B3PW91/6-311G*

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	-0.112
2	C	-0.112
3	C	-0.112
4	O	-0.316
5	O	-0.316
6	O	-0.316
7	H	0.233
8	H	0.194
9	H	0.233
10	H	0.194
11	H	0.233
12	H	0.194

<r²>	125.689
(<r²>)^1/2	11.211

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

using model chemistry: B3PW91/6-311G*

States and conformations

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