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	hartrees
Energy at 0K	-305.860085
Energy at 298.15K	-305.871165
Nuclear repulsion energy	260.667771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	3008	0.00
2	A_g	3022	2905	0.00
3	A_g	1533	1473	0.00
4	A_g	1430	1375	0.00
5	A_g	1326	1274	0.00
6	A_g	1138	1093	0.00
7	A_g	1009	969	0.00
8	A_g	838	806	0.00
9	A_g	427	410	0.00
10	A_g	395	380	0.00
11	A_u	3126	3005	61.87
12	A_u	3017	2900	36.29
13	A_u	1517	1458	0.94
14	A_u	1393	1339	24.39
15	A_u	1290	1240	21.39
16	A_u	1110	1067	109.09
17	A_u	1094	1052	10.30
18	A_u	888	853	16.21
19	A_u	230	221	2.12
20	B_g	3127	3006	0.00
21	B_g	3027	2910	0.00
22	B_g	1519	1460	0.00
23	B_g	1374	1321	0.00
24	B_g	1242	1193	0.00
25	B_g	1096	1053	0.00
26	B_g	872	838	0.00
27	B_g	465	447	0.00
28	B_u	3130	3008	49.74
29	B_u	3032	2914	129.36
30	B_u	1528	1468	18.82
31	B_u	1435	1379	0.57
32	B_u	1316	1265	3.53
33	B_u	1074	1033	9.38
34	B_u	847	814	38.31
35	B_u	585	562	16.62
36	B_u	265	255	24.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.189
C2	0.000	0.763	-1.189
C3	0.000	-0.763	1.189
C4	0.000	-0.763	-1.189
O5	-0.691	-1.262	0.000
O6	0.691	1.262	0.000
H7	-1.041	1.120	1.206
H8	-1.041	1.120	-1.206
H9	1.041	-1.120	-1.206
H10	1.041	-1.120	1.206
H11	0.545	1.162	-2.049
H12	0.545	1.162	2.049
H13	-0.545	-1.162	-2.049
H14	-0.545	-1.162	2.049

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3777	1.5252	2.8248	2.4470	1.4626	1.1009	2.6358	3.2193	2.1513	3.3074	1.0937	3.8057	2.1774
C2	2.3777		2.8248	1.5252	2.4470	1.4626	2.6358	1.1009	2.1513	3.2193	1.0937	3.3074	2.1774	3.8057
C3	1.5252	2.8248		2.3777	1.4626	2.4470	2.1513	3.2193	2.6358	1.1009	3.8057	2.1774	3.3074	1.0937
C4	2.8248	1.5252	2.3777		1.4626	2.4470	3.2193	2.1513	1.1009	2.6358	2.1774	3.8057	1.0937	3.3074
O5	2.4470	2.4470	1.4626	1.4626		2.8766	2.6925	2.6925	2.1151	2.1151	3.4057	3.4057	2.0563	2.0563
O6	1.4626	1.4626	2.4470	2.4470	2.8766		2.1151	2.1151	2.6925	2.6925	2.0563	2.0563	3.4057	3.4057
H7	1.1009	2.6358	2.1513	3.2193	2.6925	2.1151		2.4122	3.8951	3.0583	3.6211	1.7968	4.0059	2.4826
H8	2.6358	1.1009	3.2193	2.1513	2.6925	2.1151	2.4122		3.0583	3.8951	1.7968	3.6211	2.4826	4.0059
H9	3.2193	2.1513	2.6358	1.1009	2.1151	2.6925	3.8951	3.0583		2.4122	2.4826	4.0059	1.7968	3.6211
H10	2.1513	3.2193	1.1009	2.6358	2.1151	2.6925	3.0583	3.8951	2.4122		4.0059	2.4826	3.6211	1.7968
H11	3.3074	1.0937	3.8057	2.1774	3.4057	2.0563	3.6211	1.7968	2.4826	4.0059		4.0975	2.5672	4.8353
H12	1.0937	3.3074	2.1774	3.8057	3.4057	2.0563	1.7968	3.6211	4.0059	2.4826	4.0975		4.8353	2.5672
H13	3.8057	2.1774	3.3074	1.0937	2.0563	3.4057	4.0059	2.4826	1.7968	3.6211	2.5672	4.8353		4.0975
H14	2.1774	3.8057	1.0937	3.3074	2.0563	3.4057	2.4826	4.0059	3.6211	1.7968	4.8353	2.5672	4.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.950	C1	C3	H10	108.938
C1	C3	H14	111.419	C1	O6	C2	108.743
C2	C4	O5	109.950	C2	C4	H9	108.938
C2	C4	H13	111.419	C3	C1	O6	109.950
C3	C1	H7	108.938	C3	C1	H12	111.419
C3	O5	C4	108.743	C4	C2	O6	109.950
C4	C2	H8	108.938	C4	C2	H11	111.419
O5	C3	H10	110.398	O5	C3	H14	106.203
O5	C4	H9	110.398	O5	C4	H13	106.203
O6	C1	H7	110.398	O6	C1	H12	106.203
O6	C2	H8	110.398	O6	C2	H11	106.203
H7	C1	H12	109.916	H8	C2	H11	109.916
H9	C4	H13	109.916	H10	C3	H14	109.916

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: B3PW91/3-21G

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	-0.204
2	C	-0.204
3	C	-0.204
4	C	-0.204
5	O	-0.470
6	O	-0.470
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.226
12	H	0.226
13	H	0.226
14	H	0.226

<r²>	142.215
(<r²>)^1/2	11.925

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)