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	hartrees
Energy at 0K	-343.661757
Energy at 298.15K
HF Energy	-343.661757
Nuclear repulsion energy	270.157329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3042	8.48
2	A₁	2940	2843	207.07
3	A₁	1520	1469	4.96
4	A₁	1243	1201	24.03
5	A₁	981	949	86.30
6	A₁	760	735	0.27
7	A₁	457	441	19.11
8	A₂	1401	1354	0.00
9	A₂	1251	1210	0.00
10	A₂	935	904	0.00
11	E	3143	3038	31.97
11	E	3143	3038	31.96
12	E	2921	2824	27.01
12	E	2921	2824	27.01
13	E	1503	1453	1.91
13	E	1503	1453	1.91
14	E	1447	1399	25.35
14	E	1447	1399	25.35
15	E	1331	1287	0.81
15	E	1331	1287	0.81
16	E	1187	1147	211.31
16	E	1187	1147	211.31
17	E	1079	1043	71.83
17	E	1079	1043	71.82
18	E	948	917	52.25
18	E	948	917	52.26
19	E	531	513	7.64
19	E	531	513	7.64
20	E	291	281	0.13
20	E	291	281	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.333	0.179
C2	-1.154	-0.666	0.179
C3	1.154	-0.666	0.179
O4	-1.166	0.673	-0.262
O5	1.166	0.673	-0.262
O6	0.000	-1.347	-0.262
H7	0.000	2.328	-0.258
H8	0.000	1.388	1.282
H9	-2.016	-1.164	-0.258
H10	-1.202	-0.694	1.282
H11	2.016	-1.164	-0.258
H12	1.202	-0.694	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3085	2.3085	1.4108	1.4108	2.7158	1.0871	1.1047	3.2389	2.6017	3.2389	2.6017
C2	2.3085		2.3085	1.4108	2.7158	1.4108	3.2389	2.6017	1.0871	1.1047	3.2389	2.6017
C3	2.3085	2.3085		2.7158	1.4108	1.4108	3.2389	2.6017	3.2389	2.6017	1.0871	1.1047
O4	1.4108	1.4108	2.7158		2.3329	2.3329	2.0245	2.0632	2.0245	2.0632	3.6751	3.1407
O5	1.4108	2.7158	1.4108	2.3329		2.3329	2.0245	2.0632	3.6751	3.1407	2.0245	2.0632
O6	2.7158	1.4108	1.4108	2.3329	2.3329		3.6751	3.1407	2.0245	2.0632	2.0245	2.0632
H7	1.0871	3.2389	3.2389	2.0245	2.0245	3.6751		1.8049	4.0325	3.5986	4.0325	3.5986
H8	1.1047	2.6017	2.6017	2.0632	2.0632	3.1407	1.8049		3.5986	2.4035	3.5986	2.4035
H9	3.2389	1.0871	3.2389	2.0245	3.6751	2.0245	4.0325	3.5986		1.8049	4.0325	3.5986
H10	2.6017	1.1047	2.6017	2.0632	3.1407	2.0632	3.5986	2.4035	1.8049		3.5986	2.4035
H11	3.2389	3.2389	1.0871	3.6751	2.0245	2.0245	4.0325	3.5986	4.0325	3.5986		1.8049
H12	2.6017	2.6017	1.1047	3.1407	2.0632	2.0632	3.5986	2.4035	3.5986	2.4035	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.805	C1	O5	C3	109.805
C2	O6	C3	109.805	O4	C1	O5	111.550
O4	C1	H7	107.584	O4	C1	H8	109.616
O4	C2	O6	111.550	O4	C2	H9	107.584
O4	C2	H10	109.616	O5	C1	H7	107.584
O5	C1	H8	109.616	O5	C3	O6	111.550
O5	C3	H11	107.584	O5	C3	H12	109.616
O6	C2	H9	107.584	O6	C2	H10	109.617
O6	C3	H11	107.584	O6	C3	H12	109.617
H7	C1	H8	110.864	H9	C2	H10	110.864
H11	C3	H12	110.864

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	0.126
2	C	0.126
3	C	0.126
4	O	-0.347
5	O	-0.347
6	O	-0.347
7	H	0.130
8	H	0.090
9	H	0.130
10	H	0.090
11	H	0.130
12	H	0.090

<r²>	126.900
(<r²>)^1/2	11.265

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)