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	hartrees
Energy at 0K	-343.566360
Energy at 298.15K
HF Energy	-343.566360
Nuclear repulsion energy	271.543964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3021	6.54
2	A₁	2942	2829	183.71
3	A₁	1513	1455	6.22
4	A₁	1241	1194	23.19
5	A₁	997	959	76.65
6	A₁	764	734	0.72
7	A₁	456	439	17.75
8	A₂	1396	1343	0.00
9	A₂	1247	1199	0.00
10	A₂	965	928	0.00
11	E	3138	3017	30.05
11	E	3138	3017	30.05
12	E	2927	2815	24.56
12	E	2927	2815	24.57
13	E	1496	1439	2.56
13	E	1496	1439	2.56
14	E	1437	1382	19.19
14	E	1437	1382	19.19
15	E	1329	1278	1.56
15	E	1329	1278	1.56
16	E	1197	1151	232.70
16	E	1197	1151	232.69
17	E	1084	1043	45.71
17	E	1084	1043	45.71
18	E	967	930	49.14
18	E	967	930	49.14
19	E	532	512	7.67
19	E	532	512	7.67
20	E	291	280	0.04
20	E	291	280	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.179
C2	-1.146	-0.662	0.179
C3	1.146	-0.662	0.179
O4	-1.160	0.670	-0.264
O5	1.160	0.670	-0.264
O6	0.000	-1.340	-0.264
H7	0.000	2.324	-0.246
H8	0.000	1.368	1.282
H9	-2.013	-1.162	-0.246
H10	-1.185	-0.684	1.282
H11	2.013	-1.162	-0.246
H12	1.185	-0.684	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2915	2.2915	1.4032	1.4032	2.6995	1.0873	1.1041	3.2258	2.5786	3.2258	2.5786
C2	2.2915		2.2915	1.4032	2.6995	1.4032	3.2258	2.5786	1.0873	1.1041	3.2258	2.5786
C3	2.2915	2.2915		2.6995	1.4032	1.4032	3.2258	2.5786	3.2258	2.5786	1.0873	1.1041
O4	1.4032	1.4032	2.6995		2.3208	2.3208	2.0205	2.0551	2.0205	2.0551	3.6638	3.1181
O5	1.4032	2.6995	1.4032	2.3208		2.3208	2.0205	2.0551	3.6638	3.1181	2.0205	2.0551
O6	2.6995	1.4032	1.4032	2.3208	2.3208		3.6638	3.1181	2.0205	2.0551	2.0205	2.0551
H7	1.0873	3.2258	3.2258	2.0205	2.0205	3.6638		1.8022	4.0251	3.5757	4.0251	3.5757
H8	1.1041	2.5786	2.5786	2.0551	2.0551	3.1181	1.8022		3.5757	2.3696	3.5757	2.3696
H9	3.2258	1.0873	3.2258	2.0205	3.6638	2.0205	4.0251	3.5757		1.8022	4.0251	3.5757
H10	2.5786	1.1041	2.5786	2.0551	3.1181	2.0551	3.5757	2.3696	1.8022		3.5757	2.3696
H11	3.2258	3.2258	1.0873	3.6638	2.0205	2.0205	4.0251	3.5757	4.0251	3.5757		1.8022
H12	2.5786	2.5786	1.1041	3.1181	2.0551	2.0551	3.5757	2.3696	3.5757	2.3696	1.8022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.480	C1	O5	C3	109.480
C2	O6	C3	109.480	O4	C1	O5	111.575
O4	C1	H7	107.770	O4	C1	H8	109.525
O4	C2	O6	111.575	O4	C2	H9	107.770
O4	C2	H10	109.525	O5	C1	H7	107.770
O5	C1	H8	109.525	O5	C3	O6	111.575
O5	C3	H11	107.770	O5	C3	H12	109.525
O6	C2	H9	107.770	O6	C2	H10	109.525
O6	C3	H11	107.770	O6	C3	H12	109.525
H7	C1	H8	110.655	H9	C2	H10	110.655
H11	C3	H12	110.655

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

using model chemistry: B3PW91/cc-pVTZ

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	0.139
2	C	0.139
3	C	0.139
4	O	-0.271
5	O	-0.271
6	O	-0.271
7	H	0.096
8	H	0.036
9	H	0.096
10	H	0.036
11	H	0.096
12	H	0.036

<r²>	125.583
(<r²>)^1/2	11.206

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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