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	hartrees
Energy at 0K	-343.472836
Energy at 298.15K
HF Energy	-343.055540
Nuclear repulsion energy	271.153485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3034	6.12
2	A₁	2979	2847	178.99
3	A₁	1540	1472	5.84
4	A₁	1255	1199	22.59
5	A₁	994	950	74.29
6	A₁	761	728	0.39
7	A₁	466	445	18.75
8	A₂	1415	1352	0.00
9	A₂	1264	1208	0.00
10	A₂	962	920	0.00
11	E	3171	3030	29.26
11	E	3171	3030	29.26
12	E	2964	2833	22.26
12	E	2964	2833	22.25
13	E	1523	1455	0.99
13	E	1523	1455	0.99
14	E	1454	1389	19.79
14	E	1454	1389	19.79
15	E	1344	1284	1.19
15	E	1344	1284	1.19
16	E	1200	1147	215.02
16	E	1200	1147	215.02
17	E	1090	1041	65.52
17	E	1090	1041	65.52
18	E	961	918	49.76
18	E	961	918	49.77
19	E	534	510	7.94
19	E	534	510	7.94
20	E	298	285	0.07
20	E	298	285	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.326	0.181
C2	-1.148	-0.663	0.181
C3	1.148	-0.663	0.181
O4	-1.163	0.671	-0.265
O5	1.163	0.671	-0.265
O6	0.000	-1.343	-0.265
H7	0.000	2.322	-0.243
H8	0.000	1.366	1.279
H9	-2.011	-1.161	-0.243
H10	-1.183	-0.683	1.279
H11	2.011	-1.161	-0.243
H12	1.183	-0.683	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2969	2.2969	1.4069	1.4069	2.7057	1.0824	1.0988	3.2266	2.5768	3.2266	2.5768
C2	2.2969		2.2969	1.4069	2.7057	1.4069	3.2266	2.5768	1.0824	1.0988	3.2266	2.5768
C3	2.2969	2.2969		2.7057	1.4069	1.4069	3.2266	2.5768	3.2266	2.5768	1.0824	1.0988
O4	1.4069	1.4069	2.7057		2.3255	2.3255	2.0196	2.0535	2.0196	2.0535	3.6651	3.1173
O5	1.4069	2.7057	1.4069	2.3255		2.3255	2.0196	2.0535	3.6651	3.1173	2.0196	2.0535
O6	2.7057	1.4069	1.4069	2.3255	2.3255		3.6651	3.1173	2.0196	2.0535	2.0196	2.0535
H7	1.0824	3.2266	3.2266	2.0196	2.0196	3.6651		1.7972	4.0225	3.5699	4.0225	3.5699
H8	1.0988	2.5768	2.5768	2.0535	2.0535	3.1173	1.7972		3.5699	2.3653	3.5699	2.3653
H9	3.2266	1.0824	3.2266	2.0196	3.6651	2.0196	4.0225	3.5699		1.7972	4.0225	3.5699
H10	2.5768	1.0988	2.5768	2.0535	3.1173	2.0535	3.5699	2.3653	1.7972		3.5699	2.3653
H11	3.2266	3.2266	1.0824	3.6651	2.0196	2.0196	4.0225	3.5699	4.0225	3.5699		1.7972
H12	2.5768	2.5768	1.0988	3.1173	2.0535	2.0535	3.5699	2.3653	3.5699	2.3653	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.435	C1	O5	C3	109.435
C2	O6	C3	109.435	O4	C1	O5	111.480
O4	C1	H7	107.732	O4	C1	H8	109.464
O4	C2	O6	111.480	O4	C2	H9	107.732
O4	C2	H10	109.464	O5	C1	H7	107.732
O5	C1	H8	109.464	O5	C3	O6	111.480
O5	C3	H11	107.732	O5	C3	H12	109.464
O6	C2	H9	107.732	O6	C2	H10	109.464
O6	C3	H11	107.732	O6	C3	H12	109.464
H7	C1	H8	110.955	H9	C2	H10	110.955
H11	C3	H12	110.955

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/cc-pVTZ

States and conformations

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