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	hartrees
Energy at 0K	-343.202757
Energy at 298.15K
HF Energy	-343.202757
Nuclear repulsion energy	268.293509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	3059	5.39
2	A₁	2876	2844	191.30
3	A₁	1458	1442	6.49
4	A₁	1191	1177	19.13
5	A₁	950	939	74.16
6	A₁	727	718	0.35
7	A₁	458	453	18.48
8	A₂	1346	1330	0.00
9	A₂	1199	1186	0.00
10	A₂	879	869	0.00
11	E	3092	3057	22.78
11	E	3092	3057	22.78
12	E	2861	2829	25.76
12	E	2861	2829	25.75
13	E	1442	1425	3.29
13	E	1442	1425	3.29
14	E	1383	1368	21.92
14	E	1383	1368	21.93
15	E	1281	1267	0.67
15	E	1281	1267	0.67
16	E	1139	1126	204.88
16	E	1139	1126	204.89
17	E	1039	1027	56.02
17	E	1039	1027	56.02
18	E	917	907	65.76
18	E	917	907	65.76
19	E	507	502	7.98
19	E	507	502	7.98
20	E	292	288	0.06
20	E	292	288	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.336	0.184
C2	-1.157	-0.668	0.184
C3	1.157	-0.668	0.184
O4	-1.176	0.679	-0.270
O5	1.176	0.679	-0.270
O6	0.000	-1.358	-0.270
H7	0.000	2.347	-0.244
H8	0.000	1.370	1.300
H9	-2.033	-1.173	-0.244
H10	-1.186	-0.685	1.300
H11	2.033	-1.173	-0.244
H12	1.186	-0.685	1.300

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3142	2.3142	1.4218	1.4218	2.7323	1.0978	1.1159	3.2577	2.5952	3.2577	2.5952
C2	2.3142		2.3142	1.4218	2.7323	1.4218	3.2577	2.5952	1.0978	1.1159	3.2577	2.5952
C3	2.3142	2.3142		2.7323	1.4218	1.4218	3.2577	2.5952	3.2577	2.5952	1.0978	1.1159
O4	1.4218	1.4218	2.7323		2.3525	2.3525	2.0411	2.0795	2.0411	2.0795	3.7053	3.1472
O5	1.4218	2.7323	1.4218	2.3525		2.3525	2.0411	2.0795	3.7053	3.1472	2.0411	2.0795
O6	2.7323	1.4218	1.4218	2.3525	2.3525		3.7053	3.1472	2.0411	2.0795	2.0411	2.0795
H7	1.0978	3.2577	3.2577	2.0411	2.0411	3.7053		1.8271	4.0650	3.6029	4.0650	3.6029
H8	1.1159	2.5952	2.5952	2.0795	2.0795	3.1472	1.8271		3.6029	2.3721	3.6029	2.3721
H9	3.2577	1.0978	3.2577	2.0411	3.7053	2.0411	4.0650	3.6029		1.8271	4.0650	3.6029
H10	2.5952	1.1159	2.5952	2.0795	3.1472	2.0795	3.6029	2.3721	1.8271		3.6029	2.3721
H11	3.2577	3.2577	1.0978	3.7053	2.0411	2.0411	4.0650	3.6029	4.0650	3.6029		1.8271
H12	2.5952	2.5952	1.1159	3.1472	2.0795	2.0795	3.6029	2.3721	3.6029	2.3721	1.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.936	C1	O5	C3	108.936
C2	O6	C3	108.936	O4	C1	O5	111.641
O4	C1	H7	107.505	O4	C1	H8	109.467
O4	C2	O6	111.641	O4	C2	H9	107.505
O4	C2	H10	109.467	O5	C1	H7	107.505
O5	C1	H8	109.467	O5	C3	O6	111.641
O5	C3	H11	107.505	O5	C3	H12	109.467
O6	C2	H9	107.505	O6	C2	H10	109.467
O6	C3	H11	107.505	O6	C3	H12	109.467
H7	C1	H8	111.242	H9	C2	H10	111.242
H11	C3	H12	111.242

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

using model chemistry: PBEPBE/6-31+G**

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	-0.022
2	C	-0.022
3	C	-0.022
4	O	-0.284
5	O	-0.284
6	O	-0.284
7	H	0.167
8	H	0.139
9	H	0.167
10	H	0.139
11	H	0.167
12	H	0.139

<r²>	128.635
(<r²>)^1/2	11.342

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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