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	hartrees
Energy at 0K	-343.484857
Energy at 298.15K
HF Energy	-343.054332
Nuclear repulsion energy	271.276512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3175	4.96
2	A₁	2980	2980	167.87
3	A₁	1540	1540	5.26
4	A₁	1255	1255	20.65
5	A₁	992	992	73.03
6	A₁	762	762	0.28
7	A₁	469	469	19.37
8	A₂	1415	1415	0.00
9	A₂	1263	1263	0.00
10	A₂	962	962	0.00
11	E	3173	3173	24.52
11	E	3173	3173	24.51
12	E	2966	2966	22.69
12	E	2966	2966	22.68
13	E	1523	1523	1.26
13	E	1523	1523	1.26
14	E	1450	1450	17.52
14	E	1450	1450	17.52
15	E	1342	1342	1.55
15	E	1342	1342	1.55
16	E	1203	1203	213.99
16	E	1203	1203	213.99
17	E	1091	1091	66.56
17	E	1091	1091	66.56
18	E	957	957	58.98
18	E	957	957	58.99
19	E	533	533	8.17
19	E	533	533	8.17
20	E	298	298	0.07
20	E	298	298	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.327	0.180
C2	-1.150	-0.664	0.180
C3	1.150	-0.664	0.180
O4	-1.161	0.670	-0.264
O5	1.161	0.670	-0.264
O6	0.000	-1.340	-0.264
H7	0.000	2.323	-0.246
H8	0.000	1.368	1.279
H9	-2.012	-1.162	-0.246
H10	-1.185	-0.684	1.279
H11	2.012	-1.162	-0.246
H12	1.185	-0.684	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2992	2.2992	1.4058	1.4058	2.7043	1.0834	1.0995	3.2290	2.5803	3.2290	2.5803
C2	2.2992		2.2992	1.4058	2.7043	1.4058	3.2290	2.5803	1.0834	1.0995	3.2290	2.5803
C3	2.2992	2.2992		2.7043	1.4058	1.4058	3.2290	2.5803	3.2290	2.5803	1.0834	1.0995
O4	1.4058	1.4058	2.7043		2.3213	2.3213	2.0202	2.0528	2.0202	2.0528	3.6638	3.1169
O5	1.4058	2.7043	1.4058	2.3213		2.3213	2.0202	2.0528	3.6638	3.1169	2.0202	2.0528
O6	2.7043	1.4058	1.4058	2.3213	2.3213		3.6638	3.1169	2.0202	2.0528	2.0202	2.0528
H7	1.0834	3.2290	3.2290	2.0202	2.0202	3.6638		1.7994	4.0244	3.5742	4.0244	3.5742
H8	1.0995	2.5803	2.5803	2.0528	2.0528	3.1169	1.7994		3.5742	2.3699	3.5742	2.3699
H9	3.2290	1.0834	3.2290	2.0202	3.6638	2.0202	4.0244	3.5742		1.7994	4.0244	3.5742
H10	2.5803	1.0995	2.5803	2.0528	3.1169	2.0528	3.5742	2.3699	1.7994		3.5742	2.3699
H11	3.2290	3.2290	1.0834	3.6638	2.0202	2.0202	4.0244	3.5742	4.0244	3.5742		1.7994
H12	2.5803	2.5803	1.0995	3.1169	2.0528	2.0528	3.5742	2.3699	3.5742	2.3699	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.727	C1	O5	C3	109.727
C2	O6	C3	109.727	O4	C1	O5	111.308
O4	C1	H7	107.802	O4	C1	H8	109.440
O4	C2	O6	111.309	O4	C2	H9	107.802
O4	C2	H10	109.440	O5	C1	H7	107.802
O5	C1	H8	109.440	O5	C3	O6	111.309
O5	C3	H11	107.802	O5	C3	H12	109.440
O6	C2	H9	107.802	O6	C2	H10	109.440
O6	C3	H11	107.802	O6	C3	H12	109.440
H7	C1	H8	111.037	H9	C2	H10	111.037
H11	C3	H12	111.037

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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