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	hartrees
Energy at 0K	-343.177968
Energy at 298.15K
HF Energy	-343.177968
Nuclear repulsion energy	268.764367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3044	10.25
2	A₁	2864	2823	196.15
3	A₁	1485	1464	6.55
4	A₁	1207	1189	18.66
5	A₁	963	949	75.01
6	A₁	732	721	0.56
7	A₁	464	457	16.13
8	A₂	1360	1340	0.00
9	A₂	1214	1197	0.00
10	A₂	888	875	0.00
11	E	3085	3041	34.85
11	E	3085	3041	34.83
12	E	2845	2805	25.18
12	E	2845	2805	25.16
13	E	1469	1448	2.25
13	E	1469	1448	2.25
14	E	1412	1392	31.33
14	E	1412	1392	31.33
15	E	1298	1280	0.22
15	E	1298	1280	0.22
16	E	1150	1134	197.90
16	E	1150	1134	197.90
17	E	1056	1041	59.50
17	E	1056	1041	59.50
18	E	936	923	45.95
18	E	936	923	45.95
19	E	512	504	7.65
19	E	512	504	7.65
20	E	296	292	0.02
20	E	296	292	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.184
C2	-1.151	-0.664	0.184
C3	1.151	-0.664	0.184
O4	-1.177	0.679	-0.271
O5	1.177	0.679	-0.271
O6	0.000	-1.359	-0.271
H7	0.000	2.344	-0.237
H8	0.000	1.361	1.302
H9	-2.030	-1.172	-0.237
H10	-1.179	-0.681	1.302
H11	2.030	-1.172	-0.237
H12	1.179	-0.681	1.302

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3012	2.3012	1.4189	1.4189	2.7255	1.0993	1.1181	3.2483	2.5839	3.2483	2.5839
C2	2.3012		2.3012	1.4189	2.7255	1.4189	3.2483	2.5839	1.0993	1.1181	3.2483	2.5839
C3	2.3012	2.3012		2.7255	1.4189	1.4189	3.2483	2.5839	3.2483	2.5839	1.0993	1.1181
O4	1.4189	1.4189	2.7255		2.3531	2.3531	2.0389	2.0795	2.0389	2.0795	3.7028	3.1422
O5	1.4189	2.7255	1.4189	2.3531		2.3531	2.0389	2.0795	3.7028	3.1422	2.0389	2.0795
O6	2.7255	1.4189	1.4189	2.3531	2.3531		3.7028	3.1422	2.0389	2.0795	2.0389	2.0795
H7	1.0993	3.2483	3.2483	2.0389	2.0389	3.7028		1.8257	4.0600	3.5926	4.0600	3.5926
H8	1.1181	2.5839	2.5839	2.0795	2.0795	3.1422	1.8257		3.5926	2.3581	3.5926	2.3581
H9	3.2483	1.0993	3.2483	2.0389	3.7028	2.0389	4.0600	3.5926		1.8257	4.0600	3.5926
H10	2.5839	1.1181	2.5839	2.0795	3.1422	2.0795	3.5926	2.3581	1.8257		3.5926	2.3581
H11	3.2483	3.2483	1.0993	3.7028	2.0389	2.0389	4.0600	3.5926	4.0600	3.5926		1.8257
H12	2.5839	2.5839	1.1181	3.1422	2.0795	2.0795	3.5926	2.3581	3.5926	2.3581	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.366	C1	O5	C3	108.366
C2	O6	C3	108.366	O4	C1	O5	112.034
O4	C1	H7	107.443	O4	C1	H8	109.530
O4	C2	O6	112.034	O4	C2	H9	107.443
O4	C2	H10	109.530	O5	C1	H7	107.443
O5	C1	H8	109.530	O5	C3	O6	112.034
O5	C3	H11	107.443	O5	C3	H12	109.530
O6	C2	H9	107.443	O6	C2	H10	109.530
O6	C3	H11	107.443	O6	C3	H12	109.530
H7	C1	H8	110.836	H9	C2	H10	110.836
H11	C3	H12	110.836

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

using model chemistry: PBEPBE/6-31G*

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	0.089
2	C	0.089
3	C	0.089
4	O	-0.397
5	O	-0.397
6	O	-0.397
7	H	0.180
8	H	0.128
9	H	0.180
10	H	0.128
11	H	0.180
12	H	0.128

<r²>	127.539
(<r²>)^1/2	11.293

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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