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	hartrees
Energy at 0K	-343.005417
Energy at 298.15K
HF Energy	-341.783814
Nuclear repulsion energy	272.585993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3207	5.01
2	A₁	3018	3018	152.32
3	A₁	1565	1565	4.40
4	A₁	1284	1284	23.67
5	A₁	1028	1028	74.33
6	A₁	789	789	1.06
7	A₁	479	479	19.79
8	A₂	1436	1436	0.00
9	A₂	1287	1287	0.00
10	A₂	1072	1072	0.00
11	E	3204	3204	25.36
11	E	3204	3204	25.36
12	E	3005	3005	19.01
12	E	3005	3005	19.01
13	E	1546	1546	1.21
13	E	1546	1546	1.21
14	E	1480	1480	26.05
14	E	1480	1480	26.05
15	E	1369	1369	3.89
15	E	1369	1369	3.89
16	E	1250	1250	249.78
16	E	1250	1250	249.78
17	E	1119	1119	36.51
17	E	1119	1119	36.52
18	E	1007	1007	39.79
18	E	1007	1007	39.84
19	E	545	545	8.58
19	E	545	545	8.56
20	E	303	303	0.11
20	E	303	303	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.179
C2	-1.143	-0.660	0.179
C3	1.143	-0.660	0.179
O4	-1.154	0.666	-0.264
O5	1.154	0.666	-0.264
O6	0.000	-1.332	-0.264
H7	0.000	2.319	-0.241
H8	0.000	1.359	1.278
H9	-2.008	-1.160	-0.241
H10	-1.177	-0.679	1.278
H11	2.008	-1.160	-0.241
H12	1.177	-0.679	1.278

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2866	2.2866	1.3983	1.3983	2.6890	1.0836	1.0997	3.2185	2.5671	3.2185	2.5671
C2	2.2866		2.2866	1.3983	2.6890	1.3983	3.2185	2.5671	1.0836	1.0997	3.2185	2.5671
C3	2.2866	2.2866		2.6890	1.3983	1.3983	3.2185	2.5671	3.2185	2.5671	1.0836	1.0997
O4	1.3983	1.3983	2.6890		2.3071	2.3071	2.0158	2.0468	2.0158	2.0468	3.6511	3.1014
O5	1.3983	2.6890	1.3983	2.3071		2.3071	2.0158	2.0468	3.6511	3.1014	2.0158	2.0468
O6	2.6890	1.3983	1.3983	2.3071	2.3071		3.6511	3.1014	2.0158	2.0468	2.0158	2.0468
H7	1.0836	3.2185	3.2185	2.0158	2.0158	3.6511		1.7972	4.0166	3.5612	4.0166	3.5612
H8	1.0997	2.5671	2.5671	2.0468	2.0468	3.1014	1.7972		3.5612	2.3533	3.5612	2.3533
H9	3.2185	1.0836	3.2185	2.0158	3.6511	2.0158	4.0166	3.5612		1.7972	4.0166	3.5612
H10	2.5671	1.0997	2.5671	2.0468	3.1014	2.0468	3.5612	2.3533	1.7972		3.5612	2.3533
H11	3.2185	3.2185	1.0836	3.6511	2.0158	2.0158	4.0166	3.5612	4.0166	3.5612		1.7972
H12	2.5671	2.5671	1.0997	3.1014	2.0468	2.0468	3.5612	2.3533	3.5612	2.3533	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.699	C1	O5	C3	109.699
C2	O6	C3	109.699	O4	C1	O5	111.170
O4	C1	H7	107.955	O4	C1	H8	109.469
O4	C2	O6	111.170	O4	C2	H9	107.955
O4	C2	H10	109.469	O5	C1	H7	107.955
O5	C1	H8	109.469	O5	C3	O6	111.170
O5	C3	H11	107.955	O5	C3	H12	109.469
O6	C2	H9	107.955	O6	C2	H10	109.469
O6	C3	H11	107.955	O6	C3	H12	109.469
H7	C1	H8	110.808	H9	C2	H10	110.808
H11	C3	H12	110.808

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

using model chemistry: MP3/6-311+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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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

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