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	hartrees
Energy at 0K	-343.461596
Energy at 298.15K	-343.471412
HF Energy	-343.461596
Nuclear repulsion energy	271.598711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3035	11.84
2	A₁	2978	2825	196.44
3	A₁	1562	1481	4.94
4	A₁	1266	1201	26.78
5	A₁	1020	967	85.73
6	A₁	780	740	0.95
7	A₁	477	453	20.43
8	A₂	1426	1353	0.00
9	A₂	1274	1208	0.00
10	A₂	1032	979	0.00
11	E	3196	3031	37.34
11	E	3196	3031	37.38
12	E	2961	2809	24.67
12	E	2961	2809	24.72
13	E	1541	1462	1.67
13	E	1541	1462	1.66
14	E	1481	1405	39.64
14	E	1481	1405	39.62
15	E	1358	1288	0.96
15	E	1358	1288	0.96
16	E	1238	1174	264.02
16	E	1238	1174	263.99
17	E	1114	1057	36.49
17	E	1114	1057	36.57
18	E	999	948	39.92
18	E	999	948	39.79
19	E	541	513	9.46
19	E	541	513	9.45
20	E	300	285	0.13
20	E	300	285	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.456	0.051
C2	-1.261	-0.728	0.051
C3	1.261	-0.728	0.051
O4	-1.261	0.728	-0.058
O5	1.261	0.728	-0.058
O6	0.000	-1.456	-0.058
H7	0.000	2.087	-0.793
H8	0.000	2.014	0.951
H9	-1.807	-1.044	-0.793
H10	-1.744	-1.007	0.951
H11	1.807	-1.044	-0.793
H12	1.744	-1.007	0.951

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5220	2.5220	1.4601	1.4601	2.9141	1.0534	1.0591	3.1979	3.1493	3.1979	3.1493
C2	2.5220		2.5220	1.4601	2.9141	1.4601	3.1979	3.1493	1.0534	1.0591	3.1979	3.1493
C3	2.5220	2.5220		2.9141	1.4601	1.4601	3.1979	3.1493	3.1979	3.1493	1.0534	1.0591
O4	1.4601	1.4601	2.9141		2.5218	2.5218	1.9941	2.0645	1.9941	2.0645	3.6184	3.6136
O5	1.4601	2.9141	1.4601	2.5218		2.5218	1.9941	2.0645	3.6184	3.6136	1.9941	2.0645
O6	2.9141	1.4601	1.4601	2.5218	2.5218		3.6184	3.6136	1.9941	2.0645	1.9941	2.0645
H7	1.0534	3.1979	3.1979	1.9941	1.9941	3.6184		1.7454	3.6149	3.9567	3.6149	3.9567
H8	1.0591	3.1493	3.1493	2.0645	2.0645	3.6136	1.7454		3.9567	3.4880	3.9567	3.4880
H9	3.1979	1.0534	3.1979	1.9941	3.6184	1.9941	3.6149	3.9567		1.7454	3.6149	3.9567
H10	3.1493	1.0591	3.1493	2.0645	3.6136	2.0645	3.9567	3.4880	1.7454		3.9567	3.4880
H11	3.1979	3.1979	1.0534	3.6184	1.9941	1.9941	3.6149	3.9567	3.6149	3.9567		1.7454
H12	3.1493	3.1493	1.0591	3.6136	2.0645	2.0645	3.9567	3.4880	3.9567	3.4880	1.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.454	C1	O5	C3	119.454
C2	O6	C3	119.454	O4	C1	O5	119.439
O4	C1	H7	103.816	O4	C1	H8	109.036
O4	C2	O6	119.439	O4	C2	H9	103.816
O4	C2	H10	109.036	O5	C1	H7	103.816
O5	C1	H8	109.036	O5	C3	O6	119.439
O5	C3	H11	103.816	O5	C3	H12	109.036
O6	C2	H9	103.816	O6	C2	H10	109.036
O6	C3	H11	103.816	O6	C3	H12	109.036
H7	C1	H8	111.428	H9	C2	H10	111.428
H11	C3	H12	111.428

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

using model chemistry: wB97X-D/6-31G*

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	0.135
2	C	0.135
3	C	0.135
4	O	-0.465
5	O	-0.465
6	O	-0.465
7	H	0.195
8	H	0.135
9	H	0.195
10	H	0.135
11	H	0.195
12	H	0.135

<r²>	125.415
(<r²>)^1/2	11.199

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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