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	hartrees
Energy at 0K	-343.348425
Energy at 298.15K	-343.342567
HF Energy	-343.565385
Nuclear repulsion energy	269.969619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3043	12.36
2	A₁	2964	2847	196.95
3	A₁	1548	1486	4.24
4	A₁	1251	1201	22.84
5	A₁	991	952	80.28
6	A₁	759	728	0.44
7	A₁	458	440	18.71
8	A₂	1413	1357	0.00
9	A₂	1259	1209	0.00
10	A₂	960	922	0.00
11	E	3164	3039	36.88
11	E	3164	3039	36.89
12	E	2945	2828	24.97
12	E	2945	2828	24.97
13	E	1529	1469	0.64
13	E	1529	1469	0.64
14	E	1467	1408	40.10
14	E	1467	1408	40.10
15	E	1341	1288	0.60
15	E	1341	1288	0.60
16	E	1199	1152	222.41
16	E	1199	1152	222.40
17	E	1092	1049	64.78
17	E	1092	1049	64.77
18	E	962	924	43.46
18	E	962	924	43.47
19	E	529	508	8.05
19	E	529	508	8.05
20	E	291	280	0.09
20	E	291	280	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.332	0.179
C2	-1.153	-0.666	0.179
C3	1.153	-0.666	0.179
O4	-1.168	0.674	-0.263
O5	1.168	0.674	-0.263
O6	0.000	-1.349	-0.263
H7	0.000	2.331	-0.256
H8	0.000	1.387	1.284
H9	-2.019	-1.165	-0.256
H10	-1.201	-0.694	1.284
H11	2.019	-1.165	-0.256
H12	1.201	-0.694	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3066	2.3066	1.4112	1.4112	2.7165	1.0900	1.1067	3.2405	2.6014	3.2405	2.6014
C2	2.3066		2.3066	1.4112	2.7165	1.4112	3.2405	2.6014	1.0900	1.1067	3.2405	2.6014
C3	2.3066	2.3066		2.7165	1.4112	1.4112	3.2405	2.6014	3.2405	2.6014	1.0900	1.1067
O4	1.4112	1.4112	2.7165		2.3360	2.3360	2.0270	2.0654	2.0270	2.0654	3.6797	3.1431
O5	1.4112	2.7165	1.4112	2.3360		2.3360	2.0270	2.0654	3.6797	3.1431	2.0270	2.0654
O6	2.7165	1.4112	1.4112	2.3360	2.3360		3.6797	3.1431	2.0270	2.0654	2.0270	2.0654
H7	1.0900	3.2405	3.2405	2.0270	2.0270	3.6797		1.8066	4.0374	3.6008	4.0374	3.6008
H8	1.1067	2.6014	2.6014	2.0654	2.0654	3.1431	1.8066		3.6008	2.4030	3.6008	2.4030
H9	3.2405	1.0900	3.2405	2.0270	3.6797	2.0270	4.0374	3.6008		1.8066	4.0374	3.6008
H10	2.6014	1.1067	2.6014	2.0654	3.1431	2.0654	3.6008	2.4030	1.8066		3.6008	2.4030
H11	3.2405	3.2405	1.0900	3.6797	2.0270	2.0270	4.0374	3.6008	4.0374	3.6008		1.8066
H12	2.6014	2.6014	1.1067	3.1431	2.0654	2.0654	3.6008	2.4030	3.6008	2.4030	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.531	C1	O5	C3	109.531
C2	O6	C3	109.531	O4	C1	O5	111.710
O4	C1	H7	107.533	O4	C1	H8	109.691
O4	C2	O6	111.710	O4	C2	H9	107.533
O4	C2	H10	109.691	O5	C1	H7	107.533
O5	C1	H8	109.691	O5	C3	O6	111.710
O5	C3	H11	107.533	O5	C3	H12	109.691
O6	C2	H9	107.533	O6	C2	H10	109.691
O6	C3	H11	107.533	O6	C3	H12	109.691
H7	C1	H8	110.648	H9	C2	H10	110.648
H11	C3	H12	110.648

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

using model chemistry: G3B3

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	0.162
2	C	0.162
3	C	0.162
4	O	-0.450
5	O	-0.450
6	O	-0.450
7	H	0.169
8	H	0.119
9	H	0.169
10	H	0.119
11	H	0.169
12	H	0.119

	x	y	z	Total
	0.000	0.000	1.914	1.914
CHELPG	0.000	0.002	1.981	1.981
AIM
ESP	0.002	-0.000	1.958	1.958

<r²>	126.799
(<r²>)^1/2	11.260

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

using model chemistry: G3B3

States and conformations

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