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	hartrees
Energy at 0K	-343.450693
Energy at 298.15K
HF Energy	-343.450693
Nuclear repulsion energy	269.135863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	3103	13.80
2	A₁	2885	2885	247.24
3	A₁	1499	1499	5.26
4	A₁	1222	1222	22.53
5	A₁	956	956	82.44
6	A₁	739	739	0.02
7	A₁	466	466	18.08
8	A₂	1380	1380	0.00
9	A₂	1235	1235	0.00
10	A₂	854	854	0.00
11	E	3100	3100	44.66
11	E	3100	3100	44.66
12	E	2862	2862	33.52
12	E	2862	2862	33.53
13	E	1482	1482	2.54
13	E	1482	1482	2.55
14	E	1428	1428	27.56
14	E	1428	1428	27.55
15	E	1315	1315	0.31
15	E	1315	1315	0.31
16	E	1153	1153	168.86
16	E	1153	1153	168.85
17	E	1053	1053	107.37
17	E	1053	1053	107.37
18	E	920	920	59.47
18	E	920	920	59.45
19	E	522	522	6.99
19	E	522	522	6.99
20	E	297	297	0.09
20	E	297	297	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.333	0.182
C2	-1.154	-0.666	0.182
C3	1.154	-0.666	0.182
O4	-1.174	0.678	-0.267
O5	1.174	0.678	-0.267
O6	0.000	-1.355	-0.267
H7	0.000	2.335	-0.249
H8	0.000	1.374	1.291
H9	-2.022	-1.168	-0.249
H10	-1.190	-0.687	1.291
H11	2.022	-1.168	-0.249
H12	1.190	-0.687	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3083	2.3083	1.4172	1.4172	2.7253	1.0913	1.1096	3.2445	2.5932	3.2445	2.5932
C2	2.3083		2.3083	1.4172	2.7254	1.4172	3.2445	2.5932	1.0913	1.1096	3.2445	2.5932
C3	2.3083	2.3083		2.7254	1.4172	1.4172	3.2445	2.5932	3.2445	2.5932	1.0913	1.1096
O4	1.4172	1.4172	2.7254		2.3477	2.3477	2.0311	2.0711	2.0311	2.0711	3.6906	3.1427
O5	1.4172	2.7254	1.4172	2.3477		2.3477	2.0311	2.0711	3.6906	3.1427	2.0311	2.0711
O6	2.7253	1.4172	1.4172	2.3477	2.3477		3.6906	3.1427	2.0311	2.0711	2.0311	2.0711
H7	1.0913	3.2445	3.2445	2.0311	2.0311	3.6906		1.8153	4.0446	3.5946	4.0446	3.5946
H8	1.1096	2.5932	2.5932	2.0711	2.0711	3.1427	1.8153		3.5946	2.3799	3.5946	2.3799
H9	3.2445	1.0913	3.2445	2.0311	3.6906	2.0311	4.0446	3.5946		1.8153	4.0446	3.5946
H10	2.5932	1.1096	2.5932	2.0711	3.1427	2.0711	3.5946	2.3799	1.8153		3.5946	2.3799
H11	3.2445	3.2445	1.0913	3.6906	2.0311	2.0311	4.0446	3.5946	4.0446	3.5946		1.8153
H12	2.5932	2.5932	1.1096	3.1427	2.0711	2.0711	3.5946	2.3799	3.5946	2.3799	1.8153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.052	C1	O5	C3	109.052
C2	O6	C3	109.052	O4	C1	O5	111.842
O4	C1	H7	107.421	O4	C1	H8	109.501
O4	C2	O6	111.842	O4	C2	H9	107.421
O4	C2	H10	109.501	O5	C1	H7	107.421
O5	C1	H8	109.501	O5	C3	O6	111.842
O5	C3	H11	107.421	O5	C3	H12	109.501
O6	C2	H9	107.421	O6	C2	H10	109.501
O6	C3	H11	107.421	O6	C3	H12	109.501
H7	C1	H8	111.137	H9	C2	H10	111.137
H11	C3	H12	111.137

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

using model chemistry: B97D3/6-311G*

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	-0.087
2	C	-0.087
3	C	-0.087
4	O	-0.301
5	O	-0.301
6	O	-0.301
7	H	0.215
8	H	0.173
9	H	0.215
10	H	0.173
11	H	0.215
12	H	0.173

<r²>	127.509
(<r²>)^1/2	11.292

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

using model chemistry: B97D3/6-311G*

States and conformations

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