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	hartrees
Energy at 0K	-343.565714
Energy at 298.15K
HF Energy	-343.565714
Nuclear repulsion energy	272.219391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3170	4.09
2	A₁	2987	2987	148.95
3	A₁	1542	1542	5.06
4	A₁	1261	1261	24.92
5	A₁	1022	1022	73.48
6	A₁	785	785	0.82
7	A₁	485	485	21.92
8	A₂	1417	1417	0.00
9	A₂	1270	1270	0.00
10	A₂	1035	1035	0.00
11	E	3167	3167	23.78
11	E	3167	3167	23.96
12	E	2972	2972	19.67
12	E	2972	2972	19.74
13	E	1522	1522	2.41
13	E	1522	1522	2.38
14	E	1459	1459	22.79
14	E	1459	1459	22.76
15	E	1351	1351	3.75
15	E	1351	1351	3.74
16	E	1236	1236	259.03
16	E	1236	1236	259.11
17	E	1107	1107	33.15
17	E	1107	1107	32.97
18	E	999	999	46.42
18	E	999	999	46.45
19	E	543	543	8.91
19	E	543	543	8.88
20	E	309	309	0.09
20	E	309	309	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.178
C2	-1.147	-0.662	0.178
C3	1.147	-0.662	0.178
O4	-1.154	0.666	-0.262
O5	1.154	0.666	-0.262
O6	0.000	-1.333	-0.262
H7	0.000	2.322	-0.249
H8	0.000	1.367	1.279
H9	-2.011	-1.161	-0.249
H10	-1.184	-0.684	1.279
H11	2.011	-1.161	-0.249
H12	1.184	-0.684	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2934	2.2934	1.3995	1.3995	2.6933	1.0851	1.1015	3.2249	2.5775	3.2249	2.5775
C2	2.2934		2.2934	1.3995	2.6933	1.3995	3.2249	2.5775	1.0851	1.1015	3.2249	2.5775
C3	2.2934	2.2934		2.6933	1.3995	1.3995	3.2249	2.5775	3.2249	2.5775	1.0851	1.1015
O4	1.3995	1.3995	2.6933		2.3088	2.3088	2.0181	2.0487	2.0181	2.0487	3.6548	3.1087
O5	1.3995	2.6933	1.3995	2.3088		2.3088	2.0181	2.0487	3.6548	3.1087	2.0181	2.0487
O6	2.6933	1.3995	1.3995	2.3088	2.3088		3.6548	3.1087	2.0181	2.0487	2.0181	2.0487
H7	1.0851	3.2249	3.2249	2.0181	2.0181	3.6548		1.8012	4.0215	3.5730	4.0215	3.5730
H8	1.1015	2.5775	2.5775	2.0487	2.0487	3.1087	1.8012		3.5730	2.3678	3.5730	2.3678
H9	3.2249	1.0851	3.2249	2.0181	3.6548	2.0181	4.0215	3.5730		1.8012	4.0215	3.5730
H10	2.5775	1.1015	2.5775	2.0487	3.1087	2.0487	3.5730	2.3678	1.8012		3.5730	2.3678
H11	3.2249	3.2249	1.0851	3.6548	2.0181	2.0181	4.0215	3.5730	4.0215	3.5730		1.8012
H12	2.5775	2.5775	1.1015	3.1087	2.0487	2.0487	3.5730	2.3678	3.5730	2.3678	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.038	C1	O5	C3	110.038
C2	O6	C3	110.038	O4	C1	O5	111.143
O4	C1	H7	107.962	O4	C1	H8	109.422
O4	C2	O6	111.143	O4	C2	H9	107.962
O4	C2	H10	109.422	O5	C1	H7	107.962
O5	C1	H8	109.422	O5	C3	O6	111.143
O5	C3	H11	107.962	O5	C3	H12	109.422
O6	C2	H9	107.962	O6	C2	H10	109.422
O6	C3	H11	107.962	O6	C3	H12	109.422
H7	C1	H8	110.919	H9	C2	H10	110.919
H11	C3	H12	110.919

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	0.311
2	C	0.311
3	C	0.311
4	O	-0.678
5	O	-0.678
6	O	-0.678
7	H	0.176
8	H	0.191
9	H	0.176
10	H	0.191
11	H	0.176
12	H	0.191

	x	y	z
x	7.208	0.000	0.000
y	0.000	7.217	-0.003
z	0.000	-0.003	6.186

<r²>	125.400
(<r²>)^1/2	11.198

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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