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	hartrees
Energy at 0K	-341.328484
Energy at 298.15K	-341.338099
HF Energy	-341.328484
Nuclear repulsion energy	265.339934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3088	9.65
2	A₁	2989	2879	171.89
3	A₁	1561	1504	14.41
4	A₁	1219	1174	5.46
5	A₁	963	928	81.41
6	A₁	719	692	1.35
7	A₁	447	431	24.51
8	A₂	1397	1346	0.00
9	A₂	1244	1198	0.00
10	A₂	922	889	0.00
11	E	3199	3082	20.98
11	E	3199	3082	20.97
12	E	2972	2863	23.76
12	E	2972	2863	23.77
13	E	1541	1484	0.88
13	E	1541	1484	0.88
14	E	1449	1396	13.93
14	E	1449	1396	13.93
15	E	1327	1279	0.46
15	E	1327	1279	0.46
16	E	1145	1103	162.92
16	E	1145	1103	162.92
17	E	1058	1019	75.97
17	E	1058	1019	75.97
18	E	922	888	19.67
18	E	922	888	19.66
19	E	509	490	14.11
19	E	509	490	14.11
20	E	289	279	0.03
20	E	289	278	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.353	0.189
C2	-1.171	-0.676	0.189
C3	1.171	-0.676	0.189
O4	-1.195	0.690	-0.274
O5	1.195	0.690	-0.274
O6	0.000	-1.380	-0.274
H7	0.000	2.353	-0.236
H8	0.000	1.382	1.293
H9	-2.038	-1.176	-0.236
H10	-1.196	-0.691	1.293
H11	2.038	-1.176	-0.236
H12	1.196	-0.691	1.293

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3428	2.3428	1.4424	1.4424	2.7711	1.0868	1.1047	3.2755	2.6127	3.2755	2.6127
C2	2.3428		2.3428	1.4424	2.7711	1.4424	3.2755	2.6127	1.0868	1.1047	3.2755	2.6127
C3	2.3428	2.3428		2.7711	1.4424	1.4424	3.2755	2.6127	3.2755	2.6127	1.0868	1.1047
O4	1.4424	1.4424	2.7711		2.3896	2.3896	2.0481	2.0882	2.0481	2.0882	3.7327	3.1747
O5	1.4424	2.7711	1.4424	2.3896		2.3896	2.0481	2.0882	3.7327	3.1747	2.0481	2.0882
O6	2.7711	1.4424	1.4424	2.3896	2.3896		3.7327	3.1747	2.0481	2.0882	2.0481	2.0882
H7	1.0868	3.2755	3.2755	2.0481	2.0481	3.7327		1.8117	4.0753	3.6103	4.0753	3.6103
H8	1.1047	2.6127	2.6127	2.0882	2.0882	3.1747	1.8117		3.6103	2.3929	3.6103	2.3929
H9	3.2755	1.0868	3.2755	2.0481	3.7327	2.0481	4.0753	3.6103		1.8117	4.0753	3.6103
H10	2.6127	1.1047	2.6127	2.0882	3.1747	2.0882	3.6103	2.3929	1.8117		3.6103	2.3929
H11	3.2755	3.2755	1.0868	3.7327	2.0481	2.0481	4.0753	3.6103	4.0753	3.6103		1.8117
H12	2.6127	2.6127	1.1047	3.1747	2.0882	2.0882	3.6103	2.3929	3.6103	2.3929	1.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.602	C1	O5	C3	108.602
C2	O6	C3	108.602	O4	C1	O5	111.856
O4	C1	H7	107.310	O4	C1	H8	109.417
O4	C2	O6	111.856	O4	C2	H9	107.310
O4	C2	H10	109.417	O5	C1	H7	107.310
O5	C1	H8	109.417	O5	C3	O6	111.856
O5	C3	H11	107.310	O5	C3	H12	109.417
O6	C2	H9	107.310	O6	C2	H10	109.417
O6	C3	H11	107.310	O6	C3	H12	109.417
H7	C1	H8	111.521	H9	C2	H10	111.521
H11	C3	H12	111.521

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

using model chemistry: HSEh1PBE/3-21G

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	0.036
2	C	0.036
3	C	0.036
4	O	-0.493
5	O	-0.493
6	O	-0.493
7	H	0.259
8	H	0.198
9	H	0.259
10	H	0.198
11	H	0.259
12	H	0.198

	x	y	z
x	5.722	0.000	0.000
y	0.000	5.722	-0.000
z	0.000	-0.000	4.505

<r²>	130.372
(<r²>)^1/2	11.418

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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