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	hartrees
Energy at 0K	-343.534469
Energy at 298.15K
HF Energy	-343.534469
Nuclear repulsion energy	271.222714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3049	6.02
2	A₁	2979	2855	175.11
3	A₁	1506	1443	6.26
4	A₁	1239	1188	21.53
5	A₁	1000	958	73.53
6	A₁	767	735	0.99
7	A₁	463	444	18.36
8	A₂	1386	1329	0.00
9	A₂	1242	1190	0.00
10	A₂	994	953	0.00
11	E	3179	3046	26.91
11	E	3179	3046	26.91
12	E	2964	2841	25.72
12	E	2964	2841	25.71
13	E	1487	1425	3.06
13	E	1487	1425	3.06
14	E	1427	1367	18.92
14	E	1427	1367	18.92
15	E	1326	1271	2.63
15	E	1326	1271	2.63
16	E	1207	1157	243.63
16	E	1207	1157	243.64
17	E	1083	1038	31.19
17	E	1083	1038	31.19
18	E	977	936	49.77
18	E	977	936	49.77
19	E	533	510	7.90
19	E	533	510	7.90
20	E	294	282	0.08
20	E	294	282	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.180
C2	-1.148	-0.663	0.180
C3	1.148	-0.663	0.180
O4	-1.160	0.670	-0.264
O5	1.160	0.670	-0.264
O6	0.000	-1.340	-0.264
H7	0.000	2.329	-0.251
H8	0.000	1.370	1.287
H9	-2.017	-1.164	-0.251
H10	-1.187	-0.685	1.287
H11	2.017	-1.164	-0.251
H12	1.187	-0.685	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2952	2.2952	1.4044	1.4044	2.7015	1.0923	1.1083	3.2329	2.5837	3.2329	2.5837
C2	2.2952		2.2952	1.4044	2.7015	1.4044	3.2329	2.5837	1.0923	1.1083	3.2329	2.5837
C3	2.2952	2.2952		2.7015	1.4044	1.4044	3.2329	2.5837	3.2329	2.5837	1.0923	1.1083
O4	1.4044	1.4044	2.7015		2.3204	2.3204	2.0246	2.0598	2.0246	2.0598	3.6686	3.1224
O5	1.4044	2.7015	1.4044	2.3204		2.3204	2.0246	2.0598	3.6686	3.1224	2.0246	2.0598
O6	2.7015	1.4044	1.4044	2.3204	2.3204		3.6686	3.1224	2.0246	2.0598	2.0246	2.0598
H7	1.0923	3.2329	3.2329	2.0246	2.0246	3.6686		1.8125	4.0338	3.5858	4.0338	3.5858
H8	1.1083	2.5837	2.5837	2.0598	2.0598	3.1224	1.8125		3.5858	2.3731	3.5858	2.3731
H9	3.2329	1.0923	3.2329	2.0246	3.6686	2.0246	4.0338	3.5858		1.8125	4.0338	3.5858
H10	2.5837	1.1083	2.5837	2.0598	3.1224	2.0598	3.5858	2.3731	1.8125		3.5858	2.3731
H11	3.2329	3.2329	1.0923	3.6686	2.0246	2.0246	4.0338	3.5858	4.0338	3.5858		1.8125
H12	2.5837	2.5837	1.1083	3.1224	2.0598	2.0598	3.5858	2.3731	3.5858	2.3731	1.8125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.600	C1	O5	C3	109.600
C2	O6	C3	109.600	O4	C1	O5	111.400
O4	C1	H7	107.711	O4	C1	H8	109.551
O4	C2	O6	111.400	O4	C2	H9	107.711
O4	C2	H10	109.551	O5	C1	H7	107.711
O5	C1	H8	109.551	O5	C3	O6	111.400
O5	C3	H11	107.711	O5	C3	H12	109.551
O6	C2	H9	107.711	O6	C2	H10	109.551
O6	C3	H11	107.711	O6	C3	H12	109.551
H7	C1	H8	110.896	H9	C2	H10	110.896
H11	C3	H12	110.896

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.078
2	C	1.078
3	C	1.078
4	O	-0.532
5	O	-0.532
6	O	-0.532
7	H	-0.378
8	H	-0.168
9	H	-0.378
10	H	-0.168
11	H	-0.378
12	H	-0.168

	x	y	z
x	7.491	0.000	0.000
y	0.000	7.492	-0.000
z	0.000	-0.000	6.489

<r²>	126.069
(<r²>)^1/2	11.228

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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