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	hartrees
Energy at 0K	-338.992442
Energy at 298.15K
HF Energy	-338.992442
Nuclear repulsion energy	261.960208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3423	3423	4.18
2	A₁	3220	3220	50.51
3	A₁	1638	1638	4.39
4	A₁	1278	1278	5.46
5	A₁	996	996	25.15
6	A₁	728	728	6.77
7	A₁	481	481	14.63
8	A₂	1430	1430	0.00
9	A₂	1298	1298	0.00
10	A₂	1123	1123	0.00
11	E	3418	3418	0.01
11	E	3418	3418	0.01
12	E	3218	3218	13.48
12	E	3218	3218	13.48
13	E	1630	1630	0.67
13	E	1630	1630	0.67
14	E	1530	1530	32.82
14	E	1530	1530	32.81
15	E	1387	1387	1.72
15	E	1387	1387	1.72
16	E	1215	1215	75.10
16	E	1215	1215	75.11
17	E	1109	1109	3.34
17	E	1109	1109	3.35
18	E	1003	1003	6.55
18	E	1003	1003	6.56
19	E	529	529	6.19
19	E	529	529	6.19
20	E	306	306	0.53
20	E	306	306	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.345	0.205
C2	-1.165	-0.673	0.205
C3	1.165	-0.673	0.205
O4	-1.217	0.703	-0.297
O5	1.217	0.703	-0.297
O6	0.000	-1.405	-0.297
H7	0.000	2.387	-0.182
H8	0.000	1.359	1.328
H9	-2.067	-1.193	-0.182
H10	-1.177	-0.680	1.328
H11	2.067	-1.193	-0.182
H12	1.177	-0.680	1.328

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3301	2.3301	1.4648	1.4648	2.7959	1.1109	1.1233	3.2965	2.5976	3.2965	2.5976
C2	2.3301		2.3301	1.4648	2.7959	1.4648	3.2965	2.5976	1.1109	1.1233	3.2965	2.5976
C3	2.3301	2.3301		2.7959	1.4648	1.4648	3.2965	2.5976	3.2965	2.5976	1.1109	1.1233
O4	1.4648	1.4648	2.7959		2.4341	2.4341	2.0811	2.1335	2.0811	2.1335	3.7939	3.2066
O5	1.4648	2.7959	1.4648	2.4341		2.4341	2.0811	2.1335	3.7939	3.2066	2.0811	2.1335
O6	2.7959	1.4648	1.4648	2.4341	2.4341		3.7939	3.2066	2.0811	2.1335	2.0811	2.1335
H7	1.1109	3.2965	3.2965	2.0811	2.0811	3.7939		1.8262	4.1341	3.6149	4.1341	3.6149
H8	1.1233	2.5976	2.5976	2.1335	2.1335	3.2066	1.8262		3.6149	2.3542	3.6149	2.3542
H9	3.2965	1.1109	3.2965	2.0811	3.7939	2.0811	4.1341	3.6149		1.8262	4.1341	3.6149
H10	2.5976	1.1233	2.5976	2.1335	3.2066	2.1335	3.6149	2.3542	1.8262		3.6149	2.3542
H11	3.2965	3.2965	1.1109	3.7939	2.0811	2.0811	4.1341	3.6149	4.1341	3.6149		1.8262
H12	2.5976	2.5976	1.1233	3.2066	2.1335	2.1335	3.6149	2.3542	3.6149	2.3542	1.8262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	105.379	C1	O5	C3	105.379
C2	O6	C3	105.379	O4	C1	O5	112.375
O4	C1	H7	106.991	O4	C1	H8	110.351
O4	C2	O6	112.375	O4	C2	H9	106.991
O4	C2	H10	110.352	O5	C1	H7	106.991
O5	C1	H8	110.351	O5	C3	O6	112.375
O5	C3	H11	106.991	O5	C3	H12	110.352
O6	C2	H9	106.991	O6	C2	H10	110.351
O6	C3	H11	106.991	O6	C3	H12	110.351
H7	C1	H8	109.644	H9	C2	H10	109.644
H11	C3	H12	109.644

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

using model chemistry: wB97X-D/STO-3G

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	0.031
2	C	0.031
3	C	0.031
4	O	-0.193
5	O	-0.193
6	O	-0.193
7	H	0.096
8	H	0.065
9	H	0.096
10	H	0.065
11	H	0.096
12	H	0.065

	x	y	z
x	3.965	0.000	0.000
y	0.000	3.964	-0.000
z	0.000	-0.000	2.565

<r²>	131.258
(<r²>)^1/2	11.457

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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