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	hartrees
Energy at 0K	-343.703533
Energy at 298.15K
HF Energy	-343.703533
Nuclear repulsion energy	270.004089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3043	7.02
2	A₁	2945	2838	194.67
3	A₁	1525	1470	5.75
4	A₁	1242	1197	21.36
5	A₁	976	940	82.74
6	A₁	745	718	0.65
7	A₁	456	439	15.62
8	A₂	1406	1355	0.00
9	A₂	1253	1208	0.00
10	A₂	907	874	0.00
11	E	3154	3039	28.46
11	E	3154	3039	28.46
12	E	2930	2823	22.60
12	E	2930	2823	22.60
13	E	1509	1454	1.77
13	E	1509	1454	1.77
14	E	1452	1399	25.90
14	E	1452	1399	25.90
15	E	1336	1287	0.65
15	E	1336	1287	0.65
16	E	1175	1132	189.86
16	E	1175	1132	189.87
17	E	1071	1032	86.56
17	E	1071	1032	86.57
18	E	940	905	60.95
18	E	940	905	60.94
19	E	520	501	7.37
19	E	520	501	7.37
20	E	300	289	0.09
20	E	300	289	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.185
C2	-1.151	-0.665	0.185
C3	1.151	-0.665	0.185
O4	-1.168	0.674	-0.270
O5	1.168	0.674	-0.270
O6	0.000	-1.349	-0.270
H7	0.000	2.331	-0.235
H8	0.000	1.355	1.288
H9	-2.019	-1.166	-0.235
H10	-1.174	-0.678	1.288
H11	2.019	-1.166	-0.235
H12	1.174	-0.678	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3026	2.3026	1.4143	1.4143	2.7165	1.0863	1.1039	3.2370	2.5738	3.2370	2.5738
C2	2.3026		2.3026	1.4142	2.7165	1.4143	3.2370	2.5738	1.0863	1.1039	3.2370	2.5738
C3	2.3026	2.3026		2.7165	1.4142	1.4143	3.2370	2.5738	3.2370	2.5738	1.0863	1.1039
O4	1.4143	1.4142	2.7165		2.3362	2.3362	2.0276	2.0631	2.0276	2.0631	3.6803	3.1210
O5	1.4143	2.7165	1.4142	2.3362		2.3362	2.0276	2.0631	3.6803	3.1210	2.0276	2.0631
O6	2.7165	1.4143	1.4143	2.3362	2.3362		3.6803	3.1210	2.0276	2.0631	2.0276	2.0631
H7	1.0863	3.2370	3.2370	2.0276	2.0276	3.6803		1.8091	4.0380	3.5711	4.0380	3.5711
H8	1.1039	2.5738	2.5738	2.0631	2.0631	3.1210	1.8091		3.5711	2.3477	3.5711	2.3477
H9	3.2370	1.0863	3.2370	2.0276	3.6803	2.0276	4.0380	3.5711		1.8091	4.0380	3.5711
H10	2.5738	1.1039	2.5738	2.0631	3.1210	2.0631	3.5711	2.3477	1.8091		3.5711	2.3478
H11	3.2370	3.2370	1.0863	3.6803	2.0276	2.0276	4.0380	3.5711	4.0380	3.5711		1.8091
H12	2.5738	2.5738	1.1039	3.1210	2.0631	2.0631	3.5711	2.3477	3.5711	2.3478	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.994	C1	O5	C3	108.994
C2	O6	C3	108.994	O4	C1	O5	111.367
O4	C1	H7	107.640	O4	C1	H8	109.405
O4	C2	O6	111.367	O4	C2	H9	107.640
O4	C2	H10	109.405	O5	C1	H7	107.640
O5	C1	H8	109.405	O5	C3	O6	111.367
O5	C3	H11	107.640	O5	C3	H12	109.405
O6	C2	H9	107.640	O6	C2	H10	109.405
O6	C3	H11	107.640	O6	C3	H12	109.405
H7	C1	H8	111.375	H9	C2	H10	111.375
H11	C3	H12	111.375

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

using model chemistry: TPSSh/TZVP

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	-0.011
2	C	-0.011
3	C	-0.011
4	O	-0.225
5	O	-0.225
6	O	-0.225
7	H	0.139
8	H	0.097
9	H	0.139
10	H	0.097
11	H	0.139
12	H	0.097

<r²>	126.866
(<r²>)^1/2	11.263

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

using model chemistry: TPSSh/TZVP

States and conformations

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