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	hartrees
Energy at 0K	-338.952626
Energy at 298.15K
HF Energy	-338.952626
Nuclear repulsion energy	261.441872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3399	3008	5.14
2	A	3192	2825	58.21
3	A	1617	1431	4.61
4	A	1412	1249	0.00
5	A	1284	1136	0.00
6	A	1263	1118	4.90
7	A	1061	939	0.00
8	A	978	865	24.53
9	A	713	631	6.84
10	A	468	414	12.78
11	E	3395	3004	0.02
11	E	3395	3004	0.02
12	E	3190	2823	15.79
12	E	3190	2823	15.79
13	E	1611	1426	0.55
13	E	1611	1426	0.55
14	E	1510	1336	30.46
14	E	1510	1336	30.46
15	E	1372	1214	2.03
15	E	1372	1214	2.03
16	E	1188	1051	76.85
16	E	1188	1051	76.85
17	E	1095	970	5.47
17	E	1095	970	5.47
18	E	983	870	8.51
18	E	983	870	8.51
19	E	518	458	5.95
19	E	518	458	5.95
20	E	299	265	0.39
20	E	299	265	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.346	0.206
C2	-1.165	-0.673	0.206
C3	1.165	-0.673	0.206
O4	-1.221	0.705	-0.299
O5	1.221	0.705	-0.299
O6	-0.000	-1.410	-0.299
H7	0.000	2.390	-0.177
H8	0.000	1.355	1.330
H9	-2.070	-1.195	-0.177
H10	-1.173	-0.677	1.330
H11	2.070	-1.195	-0.177
H12	1.173	-0.677	1.330

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3308	2.3308	1.4685	1.4684	2.8014	1.1122	1.1244	3.2993	2.5949	3.2992	2.5949
C2	2.3308		2.3308	1.4684	2.8014	1.4685	3.2992	2.5949	1.1122	1.1244	3.2993	2.5949
C3	2.3308	2.3308		2.8014	1.4685	1.4684	3.2993	2.5949	3.2992	2.5949	1.1122	1.1244
O4	1.4685	1.4684	2.8014		2.4420	2.4420	2.0843	2.1372	2.0844	2.1372	3.8017	3.2090
O5	1.4684	2.8014	1.4685	2.4420		2.4420	2.0844	2.1372	3.8017	3.2090	2.0843	2.1372
O6	2.8014	1.4685	1.4684	2.4420	2.4420		3.8017	3.2090	2.0843	2.1372	2.0844	2.1372
H7	1.1122	3.2992	3.2993	2.0843	2.0844	3.8017		1.8285	4.1394	3.6133	4.1394	3.6134
H8	1.1244	2.5949	2.5949	2.1372	2.1372	3.2090	1.8285		3.6134	2.3464	3.6133	2.3464
H9	3.2993	1.1122	3.2992	2.0844	3.8017	2.0843	4.1394	3.6134		1.8285	4.1394	3.6133
H10	2.5949	1.1244	2.5949	2.1372	3.2090	2.1372	3.6133	2.3464	1.8285		3.6134	2.3464
H11	3.2992	3.2993	1.1122	3.8017	2.0843	2.0844	4.1394	3.6133	4.1394	3.6134		1.8285
H12	2.5949	2.5949	1.1244	3.2090	2.1372	2.1372	3.6134	2.3464	3.6133	2.3464	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	105.054	C1	O5	C3	105.054
C2	O6	C3	105.054	O4	C1	O5	112.509
O4	C1	H7	106.929	O4	C1	H8	110.319
O4	C2	O6	112.509	O4	C2	H9	106.942
O4	C2	H10	110.324	O5	C1	H7	106.942
O5	C1	H8	110.325	O5	C3	O6	112.509
O5	C3	H11	106.929	O5	C3	H12	110.319
O6	C2	H9	106.929	O6	C2	H10	110.319
O6	C3	H11	106.942	O6	C3	H12	110.325
H7	C1	H8	109.679	H9	C2	H10	109.679
H11	C3	H12	109.679

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

using model chemistry: B3PW91/STO-3G

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	0.019
2	C	0.019
3	C	0.019
4	O	-0.185
5	O	-0.185
6	O	-0.185
7	H	0.098
8	H	0.068
9	H	0.098
10	H	0.068
11	H	0.098
12	H	0.068

<r²>	131.598
(<r²>)^1/2	11.472

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

using model chemistry: B3PW91/STO-3G

States and conformations

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