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	hartrees
Energy at 0K	-339.129318
Energy at 298.15K
HF Energy	-339.129318
Nuclear repulsion energy	260.139158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3385	3385	6.50
2	A₁	3170	3170	63.31
3	A₁	1614	1614	3.15
4	A₁	1252	1252	5.21
5	A₁	957	957	22.15
6	A₁	694	694	6.55
7	A₁	463	463	11.39
8	A₂	1398	1398	0.00
9	A₂	1272	1272	0.00
10	A₂	1008	1008	0.00
11	E	3380	3380	0.19
11	E	3380	3380	0.19
12	E	3168	3168	16.01
12	E	3168	3168	16.01
13	E	1610	1610	1.55
13	E	1610	1610	1.55
14	E	1497	1497	33.88
14	E	1497	1497	33.88
15	E	1361	1361	2.43
15	E	1361	1361	2.43
16	E	1157	1157	71.76
16	E	1157	1157	71.76
17	E	1080	1080	8.71
17	E	1080	1080	8.71
18	E	962	962	9.11
18	E	962	962	9.11
19	E	508	508	5.69
19	E	508	508	5.69
20	E	300	300	0.41
20	E	300	300	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.349	0.210
C2	-1.168	-0.675	0.210
C3	1.168	-0.675	0.210
O4	-1.229	0.710	-0.304
O5	1.229	0.710	-0.304
O6	0.000	-1.420	-0.304
H7	0.000	2.397	-0.165
H8	0.000	1.343	1.336
H9	-2.076	-1.199	-0.165
H10	-1.163	-0.672	1.336
H11	2.076	-1.199	-0.165
H12	1.163	-0.672	1.336

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3366	2.3366	1.4782	1.4782	2.8161	1.1134	1.1259	3.3076	2.5891	3.3076	2.5891
C2	2.3366		2.3366	1.4782	2.8161	1.4782	3.3076	2.5891	1.1134	1.1259	3.3076	2.5891
C3	2.3366	2.3366		2.8161	1.4782	1.4782	3.3076	2.5891	3.3076	2.5891	1.1134	1.1259
O4	1.4782	1.4782	2.8161		2.4589	2.4589	2.0923	2.1457	2.0923	2.1457	3.8193	3.2132
O5	1.4782	2.8161	1.4782	2.4589		2.4589	2.0923	2.1457	3.8193	3.2132	2.0923	2.1457
O6	2.8161	1.4782	1.4782	2.4589	2.4589		3.8193	3.2132	2.0923	2.1457	2.0923	2.1457
H7	1.1134	3.3076	3.3076	2.0923	2.0923	3.8193		1.8345	4.1518	3.6090	4.1518	3.6090
H8	1.1259	2.5891	2.5891	2.1457	2.1457	3.2132	1.8345		3.6090	2.3265	3.6090	2.3265
H9	3.3076	1.1134	3.3076	2.0923	3.8193	2.0923	4.1518	3.6090		1.8345	4.1518	3.6090
H10	2.5891	1.1259	2.5891	2.1457	3.2132	2.1457	3.6090	2.3265	1.8345		3.6090	2.3265
H11	3.3076	3.3076	1.1134	3.8193	2.0923	2.0923	4.1518	3.6090	4.1518	3.6090		1.8345
H12	2.5891	2.5891	1.1259	3.2132	2.1457	2.1457	3.6090	2.3265	3.6090	2.3265	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	104.437	C1	O5	C3	104.437
C2	O6	C3	104.437	O4	C1	O5	112.558
O4	C1	H7	106.832	O4	C1	H8	110.238
O4	C2	O6	112.558	O4	C2	H9	106.832
O4	C2	H10	110.238	O5	C1	H7	106.832
O5	C1	H8	110.238	O5	C3	O6	112.558
O5	C3	H11	106.832	O5	C3	H12	110.238
O6	C2	H9	106.832	O6	C2	H10	110.238
O6	C3	H11	106.832	O6	C3	H12	110.238
H7	C1	H8	110.017	H9	C2	H10	110.017
H11	C3	H12	110.017

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

using model chemistry: TPSSh/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	0.032
2	C	0.032
3	C	0.032
4	O	-0.179
5	O	-0.179
6	O	-0.179
7	H	0.087
8	H	0.059
9	H	0.087
10	H	0.059
11	H	0.087
12	H	0.059

<r²>	132.645
(<r²>)^1/2	11.517

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

using model chemistry: TPSSh/STO-3G

States and conformations

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