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	hartrees
Energy at 0K	-308.979237
Energy at 298.15K	-308.990705
HF Energy	-308.979237
Nuclear repulsion energy	265.815258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3016	33.19
2	A	3123	3015	8.59
3	A	3043	2938	23.21
4	A	3026	2921	92.60
5	A	2981	2878	69.74
6	A	2905	2804	59.22
7	A	1512	1460	5.25
8	A	1505	1453	1.40
9	A	1485	1433	11.64
10	A	1477	1426	6.86
11	A	1413	1364	45.71
12	A	1380	1332	13.43
13	A	1252	1209	19.92
14	A	1178	1138	10.31
15	A	1149	1110	39.92
16	A	1130	1091	0.96
17	A	1060	1023	56.73
18	A	844	814	7.08
19	A	534	515	8.95
20	A	442	427	11.54
21	A	251	242	2.87
22	A	178	172	1.70
23	A	56	54	4.92
24	A	3123	3015	23.87
25	A	3104	2997	34.30
26	A	3025	2920	16.21
27	A	2979	2876	58.46
28	A	1512	1460	8.30
29	A	1494	1443	2.11
30	A	1486	1435	2.94
31	A	1476	1425	0.34
32	A	1398	1349	50.86
33	A	1208	1166	64.29
34	A	1175	1135	3.06
35	A	1142	1102	309.88
36	A	1072	1035	75.34
37	A	901	870	13.19
38	A	464	448	2.03
39	A	346	334	1.44
40	A	234	226	0.03
41	A	199	193	0.05
42	A	26	25	0.13

Atom	x (Å)	y (Å)	z (Å)
O1	-0.303	-0.691	1.124
O2	-0.303	-0.691	-1.124
C3	-0.303	-0.008	2.391
C4	-0.303	-0.008	-2.391
C5	-0.123	0.207	0.000
C6	1.205	0.840	0.000
H7	0.663	0.435	2.609
H8	0.663	0.435	-2.609
H9	-0.515	-0.762	3.157
H10	-0.515	-0.762	-3.157
H11	-1.064	0.754	2.413
H12	-1.064	0.754	-2.413
H13	-0.914	0.926	0.000
H14	1.980	0.108	0.000
H15	1.385	1.492	-0.874
H16	1.385	1.492	0.874

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2489	1.4394	3.5815	1.4505	2.4262	2.0990	4.0176	2.0446	4.2871	2.0805	3.8966	2.0626	2.6675	3.4071	2.7710
O2	2.2489		3.5815	1.4394	1.4505	2.4262	4.0176	2.0990	4.2871	2.0446	3.8966	2.0805	2.0626	2.6675	2.7710	3.4071
C3	1.4394	3.5815		4.7824	2.4076	2.9519	1.0847	5.1120	1.0955	5.6031	1.0769	4.9237	2.6389	3.3082	3.9698	2.7205
C4	3.5815	1.4394	4.7824		2.4076	2.9519	5.1120	1.0847	5.6031	1.0955	4.9237	1.0769	2.6389	3.3082	2.7205	3.9698
C5	1.4505	1.4505	2.4076	2.4076		1.4720	2.7344	2.7344	3.3255	3.3255	2.6473	2.6473	1.0689	2.1055	2.1653	2.1653
C6	2.4262	2.4262	2.9519	2.9519	1.4720		2.6956	2.6956	3.9362	3.9362	3.3142	3.3142	2.1215	1.0659	1.1045	1.1045
H7	2.0990	4.0176	1.0847	5.1120	2.7344	2.6956		5.2182	1.7664	6.0055	1.7670	5.3206	3.0879	2.9410	3.7106	2.1562
H8	4.0176	2.0990	5.1120	1.0847	2.7344	2.6956	5.2182		6.0055	1.7664	5.3206	1.7670	3.0879	2.9410	2.1562	3.7106
H9	2.0446	4.2871	1.0955	5.6031	3.3255	3.9362	1.7664	6.0055		6.3137	1.7757	5.7988	3.6023	4.1166	4.9936	3.7285
H10	4.2871	2.0446	5.6031	1.0955	3.3255	3.9362	6.0055	1.7664	6.3137		5.7988	1.7757	3.6023	4.1166	3.7285	4.9936
H11	2.0805	3.8966	1.0769	4.9237	2.6473	3.3142	1.7670	5.3206	1.7757	5.7988		4.8266	2.4241	3.9381	4.1652	2.9856
H12	3.8966	2.0805	4.9237	1.0769	2.6473	3.3142	5.3206	1.7670	5.7988	1.7757	4.8266		2.4241	3.9381	2.9856	4.1652
H13	2.0626	2.0626	2.6389	2.6389	1.0689	2.1215	3.0879	3.0879	3.6023	3.6023	2.4241	2.4241		3.0076	2.5238	2.5238
H14	2.6675	2.6675	3.3082	3.3082	2.1055	1.0659	2.9410	2.9410	4.1166	4.1166	3.9381	3.9381	3.0076		1.7414	1.7414
H15	3.4071	2.7710	3.9698	2.7205	2.1653	1.1045	3.7106	2.1562	4.9936	3.7285	4.1652	2.9856	2.5238	1.7414		1.7476
H16	2.7710	3.4071	2.7205	3.9698	2.1653	1.1045	2.1562	3.7106	3.7285	4.9936	2.9856	4.1652	2.5238	1.7414	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	111.755	O1	C3	H9	106.744
O1	C3	H11	110.724	O1	C5	O2	101.649
O1	C5	C6	112.234	O1	C5	H13	108.962
O2	C4	H8	111.755	O2	C4	H10	106.744
O2	C4	H12	110.724	O2	C5	C6	112.234
O2	C5	H13	108.962	C3	O1	C5	112.839
C4	O2	C5	112.839	C5	C6	H14	111.114
C5	C6	H15	113.602	C5	C6	H16	113.602
C6	C5	H13	112.244	H7	C3	H9	108.230
H7	C3	H11	109.659	H8	C4	H10	108.230
H8	C4	H12	109.659	H9	C3	H11	109.643
H10	C4	H12	109.643	H14	C6	H15	106.688
H14	C6	H16	106.688	H15	C6	H16	104.579

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

using model chemistry: B3LYP/TZVP

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	-0.249
2	O	-0.249
3	C	-0.182
4	C	-0.182
5	C	0.107
6	C	-0.327
7	H	0.097
8	H	0.097
9	H	0.137
10	H	0.137
11	H	0.100
12	H	0.100
13	H	0.067
14	H	0.130
15	H	0.109
16	H	0.109

	x	y	z	Total
	1.048	2.417	0.000	2.634
CHELPG
AIM
ESP

	x	y	z
x	8.250	-0.146	0.000
y	-0.146	7.637	0.000
z	0.000	0.000	10.125

<r²>	200.990
(<r²>)^1/2	14.177

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

using model chemistry: B3LYP/TZVP

States and conformations

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