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	hartrees
Energy at 0K	-343.654419
Energy at 298.15K
HF Energy	-343.654419
Nuclear repulsion energy	270.275019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3052	10.97
2	A₁	2952	2853	220.71
3	A₁	1533	1481	4.60
4	A₁	1250	1207	24.83
5	A₁	985	951	86.81
6	A₁	763	737	0.22
7	A₁	458	443	19.32
8	A₂	1412	1364	0.00
9	A₂	1263	1220	0.00
10	A₂	939	907	0.00
11	E	3155	3049	36.93
11	E	3155	3049	36.94
12	E	2932	2833	28.80
12	E	2932	2833	28.79
13	E	1515	1464	2.06
13	E	1515	1464	2.06
14	E	1459	1410	28.88
14	E	1459	1410	28.88
15	E	1342	1297	0.64
15	E	1342	1297	0.64
16	E	1193	1153	208.75
16	E	1193	1153	208.75
17	E	1085	1048	81.19
17	E	1085	1048	81.18
18	E	952	920	52.48
18	E	952	920	52.49
19	E	533	515	7.62
19	E	533	515	7.62
20	E	292	282	0.14
20	E	292	282	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.332	0.178
C2	-1.154	-0.666	0.178
C3	1.154	-0.666	0.178
O4	-1.166	0.673	-0.261
O5	1.166	0.673	-0.261
O6	0.000	-1.347	-0.261
H7	0.000	2.327	-0.260
H8	0.000	1.389	1.281
H9	-2.015	-1.163	-0.260
H10	-1.203	-0.695	1.281
H11	2.015	-1.163	-0.260
H12	1.203	-0.695	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3073	2.3073	1.4098	1.4098	2.7148	1.0871	1.1043	3.2374	2.6024	3.2374	2.6024
C2	2.3073		2.3073	1.4098	2.7148	1.4098	3.2374	2.6024	1.0871	1.1043	3.2374	2.6024
C3	2.3073	2.3073		2.7148	1.4098	1.4098	3.2374	2.6024	3.2374	2.6024	1.0871	1.1043
O4	1.4098	1.4098	2.7148		2.3327	2.3327	2.0234	2.0621	2.0234	2.0621	3.6737	3.1411
O5	1.4098	2.7148	1.4098	2.3327		2.3327	2.0234	2.0621	3.6737	3.1411	2.0234	2.0621
O6	2.7148	1.4098	1.4098	2.3327	2.3327		3.6737	3.1411	2.0234	2.0621	2.0234	2.0621
H7	1.0871	3.2374	3.2374	2.0234	2.0234	3.6737		1.8040	4.0302	3.5992	4.0302	3.5992
H8	1.1043	2.6024	2.6024	2.0621	2.0621	3.1411	1.8040		3.5992	2.4067	3.5992	2.4067
H9	3.2374	1.0871	3.2374	2.0234	3.6737	2.0234	4.0302	3.5992		1.8040	4.0302	3.5992
H10	2.6024	1.1043	2.6024	2.0621	3.1411	2.0621	3.5992	2.4067	1.8040		3.5992	2.4067
H11	3.2374	3.2374	1.0871	3.6737	2.0234	2.0234	4.0302	3.5992	4.0302	3.5992		1.8040
H12	2.6024	2.6024	1.1043	3.1411	2.0621	2.0621	3.5992	2.4067	3.5992	2.4067	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.831	C1	O5	C3	109.831
C2	O6	C3	109.831	O4	C1	O5	111.649
O4	C1	H7	107.562	O4	C1	H8	109.613
O4	C2	O6	111.649	O4	C2	H9	107.562
O4	C2	H10	109.613	O5	C1	H7	107.562
O5	C1	H8	109.613	O5	C3	O6	111.649
O5	C3	H11	107.562	O5	C3	H12	109.613
O6	C2	H9	107.562	O6	C2	H10	109.613
O6	C3	H11	107.562	O6	C3	H12	109.613
H7	C1	H8	110.815	H9	C2	H10	110.815
H11	C3	H12	110.815

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

using model chemistry: B3LYP/6-311G*

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	-0.086
2	C	-0.086
3	C	-0.086
4	O	-0.320
5	O	-0.320
6	O	-0.320
7	H	0.225
8	H	0.181
9	H	0.225
10	H	0.181
11	H	0.225
12	H	0.181

	x	y	z	Total
	0.000	0.000	1.948	1.948
CHELPG
AIM
ESP	-0.004	0.000	2.009	2.009

<r²>	126.870
(<r²>)^1/2	11.264

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

using model chemistry: B3LYP/6-311G*

States and conformations

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