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	hartrees
Energy at 0K	-343.581442
Energy at 298.15K
HF Energy	-343.581442
Nuclear repulsion energy	271.612597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3146	6.10
2	A₁	2948	2948	178.84
3	A₁	1513	1513	6.00
4	A₁	1242	1242	22.47
5	A₁	997	997	75.91
6	A₁	763	763	0.72
7	A₁	458	458	17.77
8	A₂	1398	1398	0.00
9	A₂	1249	1249	0.00
10	A₂	967	967	0.00
11	E	3143	3143	29.28
11	E	3143	3143	29.28
12	E	2933	2933	24.23
12	E	2933	2933	24.23
13	E	1497	1497	2.66
13	E	1497	1497	2.66
14	E	1437	1437	19.18
14	E	1437	1437	19.18
15	E	1330	1330	1.80
15	E	1330	1330	1.80
16	E	1197	1197	233.48
16	E	1197	1197	233.48
17	E	1085	1085	45.96
17	E	1085	1085	45.96
18	E	968	968	51.34
18	E	968	968	51.34
19	E	533	533	7.76
19	E	533	533	7.76
20	E	295	295	0.05
20	E	295	295	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.179
C2	-1.146	-0.662	0.179
C3	1.146	-0.662	0.179
O4	-1.159	0.669	-0.263
O5	1.159	0.669	-0.263
O6	0.000	-1.339	-0.263
H7	0.000	2.324	-0.247
H8	0.000	1.369	1.282
H9	-2.013	-1.162	-0.247
H10	-1.186	-0.684	1.282
H11	2.013	-1.162	-0.247
H12	1.186	-0.684	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2925	2.2925	1.4027	1.4027	2.6989	1.0873	1.1039	3.2265	2.5796	3.2265	2.5796
C2	2.2925		2.2925	1.4027	2.6989	1.4027	3.2265	2.5796	1.0873	1.1039	3.2265	2.5796
C3	2.2925	2.2925		2.6989	1.4027	1.4027	3.2265	2.5796	3.2265	2.5796	1.0873	1.1039
O4	1.4027	1.4027	2.6989		2.3189	2.3189	2.0205	2.0545	2.0205	2.0545	3.6629	3.1176
O5	1.4027	2.6989	1.4027	2.3189		2.3189	2.0205	2.0545	3.6629	3.1176	2.0205	2.0545
O6	2.6989	1.4027	1.4027	2.3189	2.3189		3.6629	3.1176	2.0205	2.0545	2.0205	2.0545
H7	1.0873	3.2265	3.2265	2.0205	2.0205	3.6629		1.8025	4.0254	3.5768	4.0254	3.5768
H8	1.1039	2.5796	2.5796	2.0545	2.0545	3.1176	1.8025		3.5768	2.3711	3.5768	2.3711
H9	3.2265	1.0873	3.2265	2.0205	3.6629	2.0205	4.0254	3.5768		1.8025	4.0254	3.5768
H10	2.5796	1.1039	2.5796	2.0545	3.1176	2.0545	3.5768	2.3711	1.8025		3.5768	2.3711
H11	3.2265	3.2265	1.0873	3.6629	2.0205	2.0205	4.0254	3.5768	4.0254	3.5768		1.8025
H12	2.5796	2.5796	1.1039	3.1176	2.0545	2.0545	3.5768	2.3711	3.5768	2.3711	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.602	C1	O5	C3	109.602
C2	O6	C3	109.602	O4	C1	O5	111.494
O4	C1	H7	107.803	O4	C1	H8	109.515
O4	C2	O6	111.494	O4	C2	H9	107.803
O4	C2	H10	109.515	O5	C1	H7	107.803
O5	C1	H8	109.515	O5	C3	O6	111.494
O5	C3	H11	107.803	O5	C3	H12	109.515
O6	C2	H9	107.803	O6	C2	H10	109.515
O6	C3	H11	107.803	O6	C3	H12	109.515
H7	C1	H8	110.693	H9	C2	H10	110.693
H11	C3	H12	110.693

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

using model chemistry: B3PW91/Def2TZVPP

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	0.098
2	C	0.098
3	C	0.098
4	O	-0.279
5	O	-0.279
6	O	-0.279
7	H	0.109
8	H	0.072
9	H	0.109
10	H	0.072
11	H	0.109
12	H	0.072

<r²>	125.633
(<r²>)^1/2	11.209

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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