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	hartrees
Energy at 0K	-68.486169
Energy at 298.15K
HF Energy	-68.486169
Nuclear repulsion energy	150.778559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3179	12.93
2	A₁	2967	2967	252.10
3	A₁	1546	1546	3.85
4	A₁	1254	1254	26.45
5	A₁	1001	1001	85.37
6	A₁	769	769	0.49
7	A₁	482	482	20.89
8	A₂	1419	1419	0.00
9	A₂	1267	1267	0.00
10	A₂	1014	1014	0.01
11	E	3176	3176	48.26
11	E	3176	3176	48.26
12	E	2948	2948	28.82
12	E	2948	2948	28.65
13	E	1525	1525	2.57
13	E	1525	1525	2.58
14	E	1473	1473	43.66
14	E	1473	1473	43.67
15	E	1347	1347	1.81
15	E	1347	1347	1.79
16	E	1220	1220	261.08
16	E	1220	1220	261.52
17	E	1103	1103	50.51
17	E	1103	1103	50.97
18	E	982	982	48.20
18	E	982	982	47.86
19	E	534	534	8.34
19	E	534	534	8.14
20	E	308	308	0.21
20	E	308	308	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.181
C2	-1.155	-0.667	0.181
C3	1.155	-0.667	0.181
O4	-1.168	0.674	-0.266
O5	1.168	0.674	-0.266
O6	0.000	-1.349	-0.266
H7	0.000	2.336	-0.247
H8	0.000	1.378	1.288
H9	-2.023	-1.168	-0.247
H10	-1.193	-0.689	1.288
H11	2.023	-1.168	-0.247
H12	1.193	-0.689	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3097	2.3097	1.4136	1.4136	2.7192	1.0899	1.1077	3.2455	2.5959	3.2455	2.5959
C2	2.3097		2.3097	1.4136	2.7192	1.4136	3.2455	2.5959	1.0899	1.1077	3.2455	2.5959
C3	2.3097	2.3097		2.7192	1.4136	1.4136	3.2455	2.5959	3.2455	2.5959	1.0899	1.1077
O4	1.4136	1.4136	2.7192		2.3361	2.3361	2.0312	2.0669	2.0312	2.0669	3.6848	3.1379
O5	1.4136	2.7192	1.4136	2.3361		2.3361	2.0312	2.0669	3.6848	3.1379	2.0312	2.0669
O6	2.7192	1.4136	1.4136	2.3361	2.3361		3.6848	3.1379	2.0312	2.0669	2.0312	2.0669
H7	1.0899	3.2455	3.2455	2.0312	2.0312	3.6848		1.8093	4.0461	3.5956	4.0461	3.5956
H8	1.1077	2.5959	2.5959	2.0669	2.0669	3.1379	1.8093		3.5956	2.3862	3.5956	2.3862
H9	3.2455	1.0899	3.2455	2.0312	3.6848	2.0312	4.0461	3.5956		1.8093	4.0461	3.5956
H10	2.5959	1.1077	2.5959	2.0669	3.1379	2.0669	3.5956	2.3862	1.8093		3.5956	2.3862
H11	3.2455	3.2455	1.0899	3.6848	2.0312	2.0312	4.0461	3.5956	4.0461	3.5956		1.8093
H12	2.5959	2.5959	1.1077	3.1379	2.0669	2.0669	3.5956	2.3862	3.5956	2.3862	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.565	C1	O5	C3	109.565
C2	O6	C3	109.566	O4	C1	O5	111.443
O4	C1	H7	107.751	O4	C1	H8	109.526
O4	C2	O6	111.443	O4	C2	H9	107.751
O4	C2	H10	109.526	O5	C1	H7	107.751
O5	C1	H8	109.526	O5	C3	O6	111.443
O5	C3	H11	107.751	O5	C3	H12	109.526
O6	C2	H9	107.751	O6	C2	H10	109.525
O6	C3	H11	107.751	O6	C3	H12	109.525
H7	C1	H8	110.826	H9	C2	H10	110.826
H11	C3	H12	110.826

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.095
2	C	-0.095
3	C	-0.095
4	O	-0.256
5	O	-0.256
6	O	-0.256
7	H	0.207
8	H	0.144
9	H	0.207
10	H	0.144
11	H	0.207
12	H	0.144

	x	y	z
x	6.533	0.000	0.000
y	0.000	6.546	-0.003
z	0.000	-0.003	5.711

<r²>	104.785
(<r²>)^1/2	10.236

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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