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	hartrees
Energy at 0K	-341.745957
Energy at 298.15K
HF Energy	-341.745957
Nuclear repulsion energy	274.185628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3321	3017	14.73	155.98	0.07	0.14
2	A₁	3138	2850	230.56	201.38	0.12	0.22
3	A₁	1673	1520	1.77	1.37	0.45	0.62
4	A₁	1368	1243	43.07	1.22	0.06	0.11
5	A₁	1081	982	102.74	9.88	0.07	0.13
6	A₁	849	771	0.92	3.80	0.37	0.54
7	A₁	468	425	24.39	0.60	0.00	0.00
8	A₂	1533	1393	0.00	0.00	0.71	0.83
9	A₂	1377	1251	0.00	0.00	0.49	0.66
10	A₂	1161	1055	0.00	0.00	0.62	0.77
11	E	3316	3012	50.52	76.79	0.75	0.86
11	E	3316	3012	50.52	76.79	0.75	0.86
12	E	3115	2830	27.84	12.18	0.75	0.86
12	E	3115	2830	27.84	12.18	0.75	0.86
13	E	1652	1501	0.69	9.78	0.75	0.86
13	E	1652	1501	0.69	9.78	0.75	0.86
14	E	1594	1448	58.54	2.68	0.75	0.86
14	E	1594	1448	58.54	2.68	0.75	0.86
15	E	1458	1325	6.40	10.19	0.75	0.86
15	E	1458	1325	6.40	10.19	0.75	0.86
16	E	1345	1222	328.01	3.17	0.75	0.86
16	E	1345	1222	328.01	3.17	0.75	0.86
17	E	1192	1083	49.69	1.99	0.75	0.86
17	E	1192	1083	49.69	1.99	0.75	0.86
18	E	1067	969	36.80	4.46	0.75	0.86
18	E	1067	969	36.80	4.46	0.75	0.86
19	E	582	529	8.76	1.67	0.75	0.86
19	E	582	529	8.76	1.67	0.75	0.86
20	E	296	269	0.44	0.40	0.75	0.86
20	E	296	269	0.44	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.169
C2	-1.147	-0.662	0.169
C3	1.147	-0.662	0.169
O4	-1.143	0.660	-0.248
O5	1.143	0.660	-0.248
O6	0.000	-1.319	-0.248
H7	0.000	2.301	-0.284
H8	0.000	1.411	1.258
H9	-1.993	-1.151	-0.284
H10	-1.222	-0.705	1.258
H11	1.993	-1.151	-0.284
H12	1.222	-0.705	1.258

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2939	2.2939	1.3862	1.3862	2.6766	1.0766	1.0924	3.2097	2.6075	3.2097	2.6075
C2	2.2939		2.2939	1.3862	2.6766	1.3862	3.2097	2.6075	1.0766	1.0924	3.2097	2.6075
C3	2.2939	2.2939		2.6766	1.3862	1.3862	3.2097	2.6075	3.2097	2.6075	1.0766	1.0924
O4	1.3862	1.3862	2.6766		2.2854	2.2854	2.0004	2.0342	2.0003	2.0342	3.6208	3.1181
O5	1.3862	2.6766	1.3862	2.2854		2.2854	2.0004	2.0342	3.6208	3.1181	2.0003	2.0342
O6	2.6766	1.3862	1.3862	2.2854	2.2854		3.6208	3.1181	2.0003	2.0342	2.0003	2.0342
H7	1.0766	3.2097	3.2097	2.0004	2.0004	3.6208		1.7802	3.9858	3.5929	3.9858	3.5929
H8	1.0924	2.6075	2.6075	2.0342	2.0342	3.1181	1.7802		3.5929	2.4437	3.5929	2.4437
H9	3.2097	1.0766	3.2097	2.0003	3.6208	2.0003	3.9858	3.5929		1.7802	3.9858	3.5929
H10	2.6075	1.0924	2.6075	2.0342	3.1181	2.0342	3.5929	2.4437	1.7802		3.5929	2.4437
H11	3.2097	3.2097	1.0766	3.6208	2.0003	2.0003	3.9858	3.5929	3.9858	3.5929		1.7802
H12	2.6075	2.6075	1.0924	3.1181	2.0342	2.0342	3.5929	2.4437	3.5929	2.4437	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.673	C1	O5	C3	111.673
C2	O6	C3	111.673	O4	C1	O5	111.049
O4	C1	H7	107.972	O4	C1	H8	109.746
O4	C2	O6	111.049	O4	C2	H9	107.972
O4	C2	H10	109.746	O5	C1	H7	107.972
O5	C1	H8	109.746	O5	C3	O6	111.049
O5	C3	H11	107.972	O5	C3	H12	109.746
O6	C2	H9	107.972	O6	C2	H10	109.746
O6	C3	H11	107.972	O6	C3	H12	109.746
H7	C1	H8	110.324	H9	C2	H10	110.324
H11	C3	H12	110.324

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

using model chemistry: HF/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.284
2	C	0.284
3	C	0.284
4	O	-0.462
5	O	-0.462
6	O	-0.462
7	H	0.108
8	H	0.070
9	H	0.108
10	H	0.070
11	H	0.108
12	H	0.070

<r²>	124.033
(<r²>)^1/2	11.137

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

using model chemistry: HF/6-311G**

States and conformations

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