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	hartrees
Energy at 0K	-343.077926
Energy at 298.15K	-343.087791
HF Energy	-341.784653
Nuclear repulsion energy	272.359491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3051	3.44
2	A₁	3014	2861	160.61
3	A₁	1551	1473	6.37
4	A₁	1260	1196	22.03
5	A₁	1013	962	73.59
6	A₁	765	727	0.83
7	A₁	483	459	17.93
8	A₂	1426	1354	0.00
9	A₂	1279	1214	0.00
10	A₂	1010	959	0.00
11	E	3211	3049	25.76
11	E	3211	3049	25.76
12	E	3002	2850	17.71
12	E	3002	2850	17.71
13	E	1533	1455	1.06
13	E	1533	1455	1.06
14	E	1463	1389	19.64
14	E	1463	1389	19.64
15	E	1358	1290	1.59
15	E	1358	1290	1.59
16	E	1219	1158	233.08
16	E	1219	1158	233.08
17	E	1102	1047	46.55
17	E	1102	1047	46.55
18	E	987	937	43.85
18	E	987	937	43.85
19	E	536	509	8.46
19	E	536	509	8.46
20	E	309	294	0.03
20	E	309	294	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.454	0.051
C2	-1.259	-0.727	0.051
C3	1.259	-0.727	0.051
O4	-1.260	0.727	-0.059
O5	1.260	0.727	-0.059
O6	0.000	-1.455	-0.059
H7	0.000	2.084	-0.789
H8	0.000	2.003	0.952
H9	-1.805	-1.042	-0.789
H10	-1.735	-1.001	0.952
H11	1.805	-1.042	-0.789
H12	1.735	-1.001	0.952

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5178	2.5178	1.4582	1.4582	2.9103	1.0503	1.0557	3.1925	3.1384	3.1925	3.1384
C2	2.5178		2.5178	1.4582	2.9103	1.4582	3.1925	3.1384	1.0503	1.0557	3.1925	3.1384
C3	2.5178	2.5178		2.9103	1.4582	1.4582	3.1925	3.1384	3.1925	3.1384	1.0503	1.0557
O4	1.4582	1.4582	2.9103		2.5194	2.5194	1.9904	2.0582	1.9904	2.0582	3.6134	3.6023
O5	1.4582	2.9103	1.4582	2.5194		2.5194	1.9904	2.0582	3.6134	3.6023	1.9904	2.0582
O6	2.9103	1.4582	1.4582	2.5194	2.5194		3.6134	3.6023	1.9904	2.0582	1.9904	2.0582
H7	1.0503	3.1925	3.1925	1.9904	1.9904	3.6134		1.7433	3.6100	3.9450	3.6100	3.9450
H8	1.0557	3.1384	3.1384	2.0582	2.0582	3.6023	1.7433		3.9450	3.4692	3.9450	3.4692
H9	3.1925	1.0503	3.1925	1.9904	3.6134	1.9904	3.6100	3.9450		1.7433	3.6100	3.9450
H10	3.1384	1.0557	3.1384	2.0582	3.6023	2.0582	3.9450	3.4692	1.7433		3.9450	3.4692
H11	3.1925	3.1925	1.0503	3.6134	1.9904	1.9904	3.6100	3.9450	3.6100	3.9450		1.7433
H12	3.1384	3.1384	1.0557	3.6023	2.0582	2.0582	3.9450	3.4692	3.9450	3.4692	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.381	C1	O5	C3	119.381
C2	O6	C3	119.381	O4	C1	O5	119.503
O4	C1	H7	103.830	O4	C1	H8	108.863
O4	C2	O6	119.503	O4	C2	H9	103.830
O4	C2	H10	108.863	O5	C1	H7	103.830
O5	C1	H8	108.863	O5	C3	O6	119.503
O5	C3	H11	103.830	O5	C3	H12	108.863
O6	C2	H9	103.829	O6	C2	H10	108.863
O6	C3	H11	103.829	O6	C3	H12	108.863
H7	C1	H8	111.745	H9	C2	H10	111.745
H11	C3	H12	111.745

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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