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	hartrees
Energy at 0K	-339.950188
Energy at 298.15K
HF Energy	-339.950188
Nuclear repulsion energy	266.472633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	3051	4.78
2	A₁	2841	2795	167.28
3	A₁	1475	1451	26.09
4	A₁	1176	1157	3.09
5	A₁	956	941	80.51
6	A₁	710	698	1.95
7	A₁	478	470	19.97
8	A₂	1344	1322	0.00
9	A₂	1197	1177	0.00
10	A₂	854	840	0.00
11	E	3096	3045	15.42
11	E	3096	3045	15.41
12	E	2825	2778	20.56
12	E	2825	2778	20.56
13	E	1458	1434	5.98
13	E	1458	1434	5.99
14	E	1389	1366	6.04
14	E	1389	1366	6.04
15	E	1279	1258	0.86
15	E	1279	1258	0.87
16	E	1109	1091	168.64
16	E	1109	1091	168.63
17	E	1031	1014	50.28
17	E	1031	1014	50.28
18	E	919	904	20.87
18	E	919	904	20.87
19	E	502	494	14.02
19	E	502	494	14.02
20	E	310	305	0.06
20	E	310	305	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.335	0.192
C2	-1.156	-0.667	0.192
C3	1.156	-0.667	0.192
O4	-1.191	0.688	-0.283
O5	1.191	0.688	-0.283
O6	0.000	-1.375	-0.283
H7	0.000	2.360	-0.200
H8	0.000	1.320	1.312
H9	-2.044	-1.180	-0.200
H10	-1.143	-0.660	1.312
H11	2.044	-1.180	-0.200
H12	1.143	-0.660	1.312

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3118	2.3118	1.4362	1.4362	2.7511	1.0976	1.1205	3.2642	2.5576	3.2642	2.5576
C2	2.3118		2.3118	1.4362	2.7511	1.4362	3.2642	2.5576	1.0976	1.1205	3.2642	2.5576
C3	2.3118	2.3118		2.7511	1.4362	1.4362	3.2642	2.5576	3.2642	2.5576	1.0976	1.1205
O4	1.4362	1.4362	2.7511		2.3818	2.3818	2.0549	2.0889	2.0549	2.0889	3.7362	3.1320
O5	1.4362	2.7511	1.4362	2.3818		2.3818	2.0549	2.0889	3.7362	3.1320	2.0549	2.0889
O6	2.7511	1.4362	1.4362	2.3818	2.3818		3.7362	3.1320	2.0549	2.0889	2.0549	2.0889
H7	1.0976	3.2642	3.2642	2.0549	2.0549	3.7362		1.8351	4.0878	3.5658	4.0878	3.5658
H8	1.1205	2.5576	2.5576	2.0889	2.0889	3.1320	1.8351		3.5658	2.2865	3.5658	2.2865
H9	3.2642	1.0976	3.2642	2.0549	3.7362	2.0549	4.0878	3.5658		1.8351	4.0878	3.5658
H10	2.5576	1.1205	2.5576	2.0889	3.1320	2.0889	3.5658	2.2865	1.8351		3.5658	2.2865
H11	3.2642	3.2642	1.0976	3.7362	2.0549	2.0549	4.0878	3.5658	4.0878	3.5658		1.8351
H12	2.5576	2.5576	1.1205	3.1320	2.0889	2.0889	3.5658	2.2865	3.5658	2.2865	1.8351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.191	C1	O5	C3	107.191
C2	O6	C3	107.191	O4	C1	O5	112.036
O4	C1	H7	107.637	O4	C1	H8	108.954
O4	C2	O6	112.036	O4	C2	H9	107.637
O4	C2	H10	108.954	O5	C1	H7	107.637
O5	C1	H8	108.954	O5	C3	O6	112.036
O5	C3	H11	107.637	O5	C3	H12	108.954
O6	C2	H9	107.637	O6	C2	H10	108.954
O6	C3	H11	107.637	O6	C3	H12	108.954
H7	C1	H8	111.646	H9	C2	H10	111.646
H11	C3	H12	111.646

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

using model chemistry: LSDA/3-21G

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	-0.041
2	C	-0.041
3	C	-0.041
4	O	-0.412
5	O	-0.412
6	O	-0.412
7	H	0.260
8	H	0.193
9	H	0.260
10	H	0.193
11	H	0.260
12	H	0.193

<r²>	129.136
(<r²>)^1/2	11.364

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

using model chemistry: LSDA/3-21G

States and conformations

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