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	hartrees
Energy at 0K	-308.824626
Energy at 298.15K	-308.836083
Nuclear repulsion energy	266.911722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3036	17.51
2	A	3160	3028	21.89
3	A	3071	2943	76.76
4	A	3065	2938	24.70
5	A	3006	2881	62.36
6	A	2932	2809	58.93
7	A	1484	1422	1.75
8	A	1483	1421	7.54
9	A	1464	1402	18.01
10	A	1450	1389	3.63
11	A	1396	1338	60.08
12	A	1356	1300	1.05
13	A	1263	1210	23.91
14	A	1185	1136	34.37
15	A	1167	1118	0.99
16	A	1125	1078	8.24
17	A	1089	1044	42.33
18	A	851	815	6.08
19	A	534	512	6.46
20	A	447	429	9.79
21	A	251	241	2.75
22	A	174	167	1.84
23	A	52	50	3.84
24	A	3160	3028	18.57
25	A	3150	3018	31.36
26	A	3067	2939	13.47
27	A	3004	2879	69.46
28	A	1487	1425	5.66
29	A	1471	1410	3.16
30	A	1464	1403	9.05
31	A	1451	1391	0.73
32	A	1372	1314	47.05
33	A	1210	1159	199.65
34	A	1170	1121	193.09
35	A	1164	1116	33.34
36	A	1087	1042	12.02
37	A	919	881	7.03
38	A	470	451	1.90
39	A	347	332	0.66
40	A	229	219	0.00
41	A	194	186	0.07
42	A	20	20	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.460	-0.525	1.106
O2	-0.460	-0.525	-1.106
C3	-0.460	0.231	2.293
C4	-0.460	0.231	-2.293
C5	0.078	0.149	0.000
C6	1.598	0.114	0.000
H7	0.558	0.430	2.667
H8	0.558	0.430	-2.667
H9	-0.996	-0.358	3.043
H10	-0.996	-0.358	-3.043
H11	-0.981	1.193	2.156
H12	-0.981	1.193	-2.156
H13	-0.285	1.199	0.000
H14	1.934	-0.929	0.000
H15	2.000	0.623	-0.884
H16	2.000	0.623	0.884

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2129	1.4069	3.4827	1.4025	2.4220	2.0933	4.0232	2.0166	4.1876	2.0797	3.7241	2.0555	2.6676	3.3659	2.7230
O2	2.2129		3.4827	1.4069	1.4025	2.4220	4.0232	2.0933	4.1876	2.0166	3.7241	2.0797	2.0555	2.6676	2.7230	3.3659
C3	1.4069	3.4827		4.5865	2.3570	3.0833	1.1018	5.0675	1.0943	5.3958	1.1031	4.5822	2.4953	3.5118	4.0374	2.8614
C4	3.4827	1.4069	4.5865		2.3570	3.0833	5.0675	1.1018	5.3958	1.0943	4.5822	1.1031	2.4953	3.5118	2.8614	4.0374
C5	1.4025	1.4025	2.3570	2.3570		1.5201	2.7244	2.7244	3.2669	3.2669	2.6199	2.6199	1.1112	2.1456	2.1678	2.1678
C6	2.4220	2.4220	3.0833	3.0833	1.5201		2.8803	2.8803	4.0265	4.0265	3.5310	3.5310	2.1731	1.0956	1.0965	1.0965
H7	2.0933	4.0232	1.1018	5.0675	2.7244	2.8803		5.3342	1.7822	5.9703	1.7920	5.1201	2.9007	3.2947	3.8382	2.3012
H8	4.0232	2.0933	5.0675	1.1018	2.7244	2.8803	5.3342		5.9703	1.7822	5.1201	1.7920	2.9007	3.2947	2.3012	3.8382
H9	2.0166	4.1876	1.0943	5.3958	3.2669	4.0265	1.7822	5.9703		6.0868	1.7874	5.4263	3.4918	4.2625	5.0363	3.8206
H10	4.1876	2.0166	5.3958	1.0943	3.2669	4.0265	5.9703	1.7822	6.0868		5.4263	1.7874	3.4918	4.2625	3.8206	5.0363
H11	2.0797	3.7241	1.1031	4.5822	2.6199	3.5310	1.7920	5.1201	1.7874	5.4263		4.3126	2.2660	4.2013	4.2966	3.2911
H12	3.7241	2.0797	4.5822	1.1031	2.6199	3.5310	5.1201	1.7920	5.4263	1.7874	4.3126		2.2660	4.2013	3.2911	4.2966
H13	2.0555	2.0555	2.4953	2.4953	1.1112	2.1731	2.9007	2.9007	3.4918	3.4918	2.2660	2.2660		3.0741	2.5170	2.5170
H14	2.6676	2.6676	3.5118	3.5118	2.1456	1.0956	3.2947	3.2947	4.2625	4.2625	4.2013	4.2013	3.0741		1.7871	1.7871
H15	3.3659	2.7230	4.0374	2.8614	2.1678	1.0965	3.8382	2.3012	5.0363	3.8206	4.2966	3.2911	2.5170	1.7871		1.7690
H16	2.7230	3.3659	2.8614	4.0374	2.1678	1.0965	2.3012	3.8382	3.8206	5.0363	3.2911	4.2966	2.5170	1.7871	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.540	O1	C3	H9	106.795
O1	C3	H11	111.328	O1	C5	O2	104.171
O1	C5	C6	111.874	O1	C5	H13	109.163
O2	C4	H8	112.540	O2	C4	H10	106.795
O2	C4	H12	111.328	O2	C5	C6	111.874
O2	C5	H13	109.163	C3	O1	C5	114.062
C4	O2	C5	114.062	C5	C6	H14	109.148
C5	C6	H15	110.844	C5	C6	H16	110.844
C6	C5	H13	110.389	H7	C3	H9	108.485
H7	C3	H11	108.721	H8	C4	H10	108.485
H8	C4	H12	108.721	H9	C3	H11	108.864
H10	C4	H12	108.864	H14	C6	H15	109.218
H14	C6	H16	109.218	H15	C6	H16	107.532

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	O	-0.656
2	O	-0.656
3	C	0.716
4	C	0.716
5	C	1.242
6	C	0.385
7	H	-0.109
8	H	-0.109
9	H	-0.293
10	H	-0.293
11	H	-0.106
12	H	-0.106
13	H	-0.304
14	H	-0.094
15	H	-0.167
16	H	-0.167

	x	y	z	Total
	0.930	2.232	0.000	2.418
CHELPG
AIM
ESP

	x	y	z
x	8.835	-0.063	0.000
y	-0.063	8.213	0.000
z	0.000	0.000	10.923

<r²>	198.983
(<r²>)^1/2	14.106

All results from a given calculation for C4H10O2 (1,1-Dimethoxyethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)