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	hartrees
Energy at 0K	-338.547475
Energy at 298.15K
HF Energy	-338.447652
Nuclear repulsion energy	261.252165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3430	3430	6.30
2	A₁	3231	3231	56.03
3	A₁	1647	1647	3.12
4	A₁	1277	1277	5.95
5	A₁	985	985	24.04
6	A₁	720	720	7.57
7	A₁	469	469	13.50
8	A₂	1431	1431	0.00
9	A₂	1302	1302	0.00
10	A₂	1128	1128	0.00
11	E	3426	3426	0.13
11	E	3426	3426	0.13
12	E	3231	3231	14.31
12	E	3231	3231	14.31
13	E	1641	1641	2.01
13	E	1641	1641	2.01
14	E	1529	1529	35.30
14	E	1529	1529	35.30
15	E	1388	1388	2.05
15	E	1388	1388	2.05
16	E	1209	1209	67.59
16	E	1209	1209	67.59
17	E	1108	1108	3.98
17	E	1108	1108	3.98
18	E	993	993	5.36
18	E	993	993	5.36
19	E	524	524	5.91
19	E	524	524	5.91
20	E	299	299	0.56
20	E	299	299	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.350	0.205
C2	-1.169	-0.675	0.205
C3	1.169	-0.675	0.205
O4	-1.221	0.705	-0.297
O5	1.221	0.705	-0.297
O6	0.000	-1.410	-0.297
H7	0.000	2.391	-0.184
H8	0.000	1.366	1.328
H9	-2.071	-1.196	-0.184
H10	-1.183	-0.683	1.328
H11	2.071	-1.196	-0.184
H12	1.183	-0.683	1.328

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3375	2.3375	1.4690	1.4690	2.8046	1.1118	1.1235	3.3041	2.6060	3.3041	2.6060
C2	2.3375		2.3375	1.4690	2.8046	1.4690	3.3041	2.6060	1.1118	1.1235	3.3041	2.6060
C3	2.3375	2.3375		2.8046	1.4690	1.4690	3.3041	2.6060	3.3041	2.6060	1.1118	1.1235
O4	1.4690	1.4690	2.8046		2.4419	2.4419	2.0849	2.1372	2.0849	2.1372	3.8027	3.2161
O5	1.4690	2.8046	1.4690	2.4419		2.4419	2.0849	2.1372	3.8027	3.2161	2.0849	2.1372
O6	2.8046	1.4690	1.4690	2.4419	2.4419		3.8027	3.2162	2.0849	2.1372	2.0849	2.1372
H7	1.1118	3.3041	3.3041	2.0849	2.0849	3.8027		1.8272	4.1416	3.6242	4.1416	3.6242
H8	1.1235	2.6060	2.6060	2.1372	2.1372	3.2162	1.8272		3.6242	2.3653	3.6242	2.3653
H9	3.3041	1.1118	3.3041	2.0849	3.8027	2.0849	4.1416	3.6242		1.8272	4.1416	3.6242
H10	2.6060	1.1235	2.6060	2.1372	3.2161	2.1372	3.6242	2.3653	1.8272		3.6242	2.3653
H11	3.3041	3.3041	1.1118	3.8027	2.0849	2.0849	4.1416	3.6242	4.1416	3.6242		1.8272
H12	2.6060	2.6060	1.1235	3.2161	2.1372	2.1372	3.6242	2.3653	3.6242	2.3653	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	105.427	C1	O5	C3	105.427
C2	O6	C3	105.427	O4	C1	O5	112.439
O4	C1	H7	106.959	O4	C1	H8	110.345
O4	C2	O6	112.439	O4	C2	H9	106.959
O4	C2	H10	110.345	O5	C1	H7	106.959
O5	C1	H8	110.345	O5	C3	O6	112.439
O5	C3	H11	106.959	O5	C3	H12	110.345
O6	C2	H9	106.959	O6	C2	H10	110.345
O6	C3	H11	106.959	O6	C3	H12	110.345
H7	C1	H8	109.654	H9	C2	H10	109.654
H11	C3	H12	109.654

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

using model chemistry: B2PLYP/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	0.049
2	C	0.049
3	C	0.049
4	O	-0.194
5	O	-0.194
6	O	-0.194
7	H	0.087
8	H	0.058
9	H	0.087
10	H	0.058
11	H	0.087
12	H	0.058

<r²>	131.990
(<r²>)^1/2	11.489

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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