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	hartrees
Energy at 0K	-343.516138
Energy at 298.15K
HF Energy	-343.516138
Nuclear repulsion energy	263.200819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3101	6.48
2	A₁	3004	2887	228.65
3	A₁	1516	1457	9.91
4	A₁	1210	1163	7.30
5	A₁	924	888	74.63
6	A₁	706	679	1.36
7	A₁	430	414	27.21
8	A₂	1400	1345	0.00
9	A₂	1224	1177	0.00
10	A₂	888	854	0.00
11	E	3221	3096	21.08
11	E	3221	3096	21.07
12	E	2988	2872	32.48
12	E	2988	2872	32.48
13	E	1501	1443	2.03
13	E	1501	1443	2.03
14	E	1434	1379	9.62
14	E	1434	1379	9.62
15	E	1303	1253	0.94
15	E	1303	1253	0.94
16	E	1142	1098	136.02
16	E	1142	1098	136.02
17	E	1040	999	110.27
17	E	1040	999	110.26
18	E	871	837	51.28
18	E	871	837	51.29
19	E	495	476	12.71
19	E	495	476	12.71
20	E	274	264	0.06
20	E	274	264	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.377	0.186
C2	-1.192	-0.688	0.186
C3	1.192	-0.688	0.186
O4	-1.199	0.692	-0.268
O5	1.199	0.692	-0.268
O6	0.000	-1.385	-0.268
H7	0.000	2.365	-0.269
H8	0.000	1.428	1.291
H9	-2.048	-1.182	-0.269
H10	-1.237	-0.714	1.291
H11	2.048	-1.182	-0.269
H12	1.237	-0.714	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3850	2.3850	1.4536	1.4536	2.7988	1.0877	1.1062	3.3092	2.6690	3.3092	2.6690
C2	2.3850		2.3850	1.4536	2.7988	1.4536	3.3092	2.6690	1.0877	1.1062	3.3092	2.6690
C3	2.3850	2.3850		2.7988	1.4536	1.4536	3.3092	2.6690	3.3092	2.6690	1.0877	1.1062
O4	1.4536	1.4536	2.7988		2.3985	2.3985	2.0578	2.1000	2.0578	2.1000	3.7494	3.2162
O5	1.4536	2.7988	1.4536	2.3985		2.3985	2.0578	2.1000	3.7494	3.2162	2.0578	2.1000
O6	2.7988	1.4536	1.4536	2.3985	2.3985		3.7494	3.2162	2.0578	2.1000	2.0578	2.1000
H7	1.0877	3.3092	3.3092	2.0578	2.0578	3.7494		1.8199	4.0956	3.6666	4.0956	3.6666
H8	1.1062	2.6690	2.6690	2.1000	2.1000	3.2162	1.8199		3.6666	2.4739	3.6666	2.4739
H9	3.3092	1.0877	3.3092	2.0578	3.7494	2.0578	4.0956	3.6666		1.8199	4.0956	3.6666
H10	2.6690	1.1062	2.6690	2.1000	3.2162	2.1000	3.6666	2.4739	1.8199		3.6666	2.4739
H11	3.3092	3.3092	1.0877	3.7494	2.0578	2.0578	4.0956	3.6666	4.0956	3.6666		1.8199
H12	2.6690	2.6690	1.1062	3.2162	2.1000	2.1000	3.6666	2.4739	3.6666	2.4739	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.243	C1	O5	C3	110.243
C2	O6	C3	110.243	O4	C1	O5	111.184
O4	C1	H7	107.267	O4	C1	H8	109.500
O4	C2	O6	111.184	O4	C2	H9	107.267
O4	C2	H10	109.500	O5	C1	H7	107.267
O5	C1	H8	109.500	O5	C3	O6	111.184
O5	C3	H11	107.267	O5	C3	H12	109.500
O6	C2	H9	107.267	O6	C2	H10	109.500
O6	C3	H11	107.267	O6	C3	H12	109.500
H7	C1	H8	112.105	H9	C2	H10	112.105
H11	C3	H12	112.105

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

using model chemistry: B3LYP/LANL2DZ

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	-0.158
2	C	-0.158
3	C	-0.158
4	O	-0.270
5	O	-0.270
6	O	-0.270
7	H	0.243
8	H	0.185
9	H	0.243
10	H	0.185
11	H	0.243
12	H	0.185

<r²>	132.858
(<r²>)^1/2	11.526

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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