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	hartrees
Energy at 0K	-343.332591
Energy at 298.15K
HF Energy	-343.008134
Nuclear repulsion energy	270.777982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3196	10.81
2	A₁	2989	2989	209.07
3	A₁	1553	1553	4.81
4	A₁	1263	1263	24.98
5	A₁	995	995	85.66
6	A₁	767	767	0.32
7	A₁	473	473	19.69
8	A₂	1424	1424	0.00
9	A₂	1277	1277	0.00
10	A₂	969	969	0.00
11	E	3193	3193	34.49
11	E	3193	3193	34.49
12	E	2970	2970	26.32
12	E	2970	2970	26.33
13	E	1535	1535	1.60
13	E	1535	1535	1.60
14	E	1474	1474	29.77
14	E	1474	1474	29.77
15	E	1357	1357	1.00
15	E	1357	1357	1.00
16	E	1208	1208	214.09
16	E	1208	1208	214.09
17	E	1097	1097	76.41
17	E	1097	1097	76.40
18	E	967	967	48.63
18	E	967	967	48.63
19	E	535	535	8.18
19	E	535	535	8.18
20	E	303	303	0.16
20	E	303	303	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.327	0.180
C2	-1.149	-0.663	0.180
C3	1.149	-0.663	0.180
O4	-1.165	0.673	-0.265
O5	1.165	0.673	-0.265
O6	0.000	-1.345	-0.265
H7	0.000	2.324	-0.249
H8	0.000	1.371	1.282
H9	-2.012	-1.162	-0.249
H10	-1.187	-0.686	1.282
H11	2.012	-1.162	-0.249
H12	1.187	-0.686	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2980	2.2980	1.4083	1.4083	2.7089	1.0854	1.1024	3.2290	2.5831	3.2290	2.5831
C2	2.2980		2.2980	1.4083	2.7089	1.4083	3.2290	2.5831	1.0854	1.1024	3.2290	2.5831
C3	2.2980	2.2980		2.7089	1.4083	1.4083	3.2290	2.5831	3.2290	2.5831	1.0854	1.1024
O4	1.4083	1.4083	2.7089		2.3302	2.3302	2.0207	2.0584	2.0207	2.0584	3.6690	3.1258
O5	1.4083	2.7089	1.4083	2.3302		2.3302	2.0207	2.0584	3.6690	3.1258	2.0207	2.0584
O6	2.7089	1.4083	1.4083	2.3302	2.3302		3.6690	3.1258	2.0207	2.0584	2.0207	2.0584
H7	1.0854	3.2290	3.2290	2.0207	2.0207	3.6690		1.8029	4.0247	3.5789	4.0247	3.5789
H8	1.1024	2.5831	2.5831	2.0584	2.0584	3.1258	1.8029		3.5789	2.3748	3.5789	2.3748
H9	3.2290	1.0854	3.2290	2.0207	3.6690	2.0207	4.0247	3.5789		1.8029	4.0247	3.5789
H10	2.5831	1.1024	2.5831	2.0584	3.1258	2.0584	3.5789	2.3748	1.8029		3.5789	2.3748
H11	3.2290	3.2290	1.0854	3.6690	2.0207	2.0207	4.0247	3.5789	4.0247	3.5789		1.8029
H12	2.5831	2.5831	1.1024	3.1258	2.0584	2.0584	3.5789	2.3748	3.5789	2.3748	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.350	C1	O5	C3	109.350
C2	O6	C3	109.350	O4	C1	O5	111.647
O4	C1	H7	107.557	O4	C1	H8	109.535
O4	C2	O6	111.647	O4	C2	H9	107.557
O4	C2	H10	109.535	O5	C1	H7	107.557
O5	C1	H8	109.535	O5	C3	O6	111.647
O5	C3	H11	107.557	O5	C3	H12	109.535
O6	C2	H9	107.557	O6	C2	H10	109.535
O6	C3	H11	107.557	O6	C3	H12	109.535
H7	C1	H8	110.989	H9	C2	H10	110.989
H11	C3	H12	110.989

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

using model chemistry: B2PLYP/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	-0.087
2	C	-0.087
3	C	-0.087
4	O	-0.327
5	O	-0.327
6	O	-0.327
7	H	0.229
8	H	0.186
9	H	0.229
10	H	0.186
11	H	0.229
12	H	0.186

<r²>	126.421
(<r²>)^1/2	11.244

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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