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	hartrees
Energy at 0K	-232.434705
Energy at 298.15K	-232.445714
Nuclear repulsion energy	199.074361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3033	17.28
2	A	3079	3033	7.65
3	A	3071	3025	12.55
4	A	3065	3019	41.09
5	A	3060	3014	1.66
6	A	2988	2943	21.46
7	A	2979	2934	44.57
8	A	2979	2934	5.88
9	A	2970	2926	20.17
10	A	2917	2873	58.59
11	A	1448	1426	16.27
12	A	1440	1419	6.17
13	A	1430	1409	3.94
14	A	1427	1405	13.84
15	A	1411	1389	0.22
16	A	1407	1386	3.49
17	A	1396	1375	4.46
18	A	1347	1327	35.59
19	A	1334	1314	46.62
20	A	1328	1308	4.37
21	A	1291	1272	0.02
22	A	1199	1181	129.65
23	A	1171	1154	30.96
24	A	1136	1119	6.56
25	A	1132	1115	0.00
26	A	1126	1109	12.47
27	A	1063	1047	13.83
28	A	915	901	12.22
29	A	900	886	0.18
30	A	877	864	1.09
31	A	799	787	9.43
32	A	532	524	2.43
33	A	413	407	9.23
34	A	358	353	1.59
35	A	316	312	0.54
36	A	264	260	2.06
37	A	243	239	0.16
38	A	178	176	1.65
39	A	47	46	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.674	-0.000	0.408
H2	1.524	-0.900	1.041
H3	2.715	-0.002	0.049
H4	1.526	0.901	1.039
O5	0.858	-0.001	-0.728
C6	-0.986	-1.254	0.247
H7	-2.087	-1.306	0.272
H8	-0.607	-2.154	-0.266
H9	-0.635	-1.273	1.295
C10	-0.984	1.255	0.246
H11	-2.086	1.309	0.271
H12	-0.634	1.273	1.294
H13	-0.604	2.154	-0.266
C14	-0.537	0.000	-0.470
H15	-0.976	0.000	-1.487

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1104	1.1012	1.1104	1.3983	2.9446	3.9836	3.2082	2.7816	2.9439	3.9832	2.7812	3.2068	2.3787	3.2569
H2	1.1104		1.7912	1.8013	2.0933	2.6565	3.7150	2.7969	2.2062	3.4011	4.3017	3.0736	3.9454	2.7099	3.6673
H3	1.1012	1.7912		1.7912	2.0131	3.9119	4.9813	3.9706	3.7935	3.9119	4.9813	3.7940	3.9702	3.2932	3.9973
H4	1.1104	1.8013	1.7912		2.0933	3.4032	4.3032	3.9478	3.0762	2.6562	3.7151	2.2071	2.7946	2.7104	3.6672
O5	1.3983	2.0933	2.0131	2.0933		2.4330	3.3730	2.6446	2.8174	2.4331	3.3730	2.8178	2.6446	1.4185	1.9843
C6	2.9446	2.6565	3.9119	3.4032	2.4330		1.1030	1.1029	1.1049	2.5085	2.7885	2.7580	3.4673	1.5127	2.1395
H7	3.9836	3.7150	4.9813	4.3032	3.3730	1.1030		1.7885	1.7765	2.7883	2.6146	3.1321	3.8028	2.1588	2.4563
H8	3.2082	2.7969	3.9706	3.9478	2.6446	1.1029	1.7885		1.7923	3.4673	3.8029	3.7655	4.3077	2.1646	2.5030
H9	2.7816	2.2062	3.7935	3.0762	2.8174	1.1049	1.7765	1.7923		2.7582	3.1329	2.5459	3.7655	2.1782	3.0775
C10	2.9439	3.4011	3.9119	2.6562	2.4331	2.5085	2.7883	3.4673	2.7582		1.1030	1.1049	1.1029	1.5127	2.1395
H11	3.9832	4.3017	4.9813	3.7151	3.3730	2.7885	2.6146	3.8029	3.1329	1.1030		1.7765	1.7885	2.1587	2.4561
H12	2.7812	3.0736	3.7940	2.2071	2.8178	2.7580	3.1321	3.7655	2.5459	1.1049	1.7765		1.7923	2.1782	3.0775
H13	3.2068	3.9454	3.9702	2.7946	2.6446	3.4673	3.8028	4.3077	3.7655	1.1029	1.7885	1.7923		2.1646	2.5032
C14	2.3787	2.7099	3.2932	2.7104	1.4185	1.5127	2.1588	2.1646	2.1782	1.5127	2.1587	2.1782	2.1646		1.1069
H15	3.2569	3.6673	3.9973	3.6672	1.9843	2.1395	2.4563	2.5030	3.0775	2.1395	2.4561	3.0775	2.5032	1.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.232	H2	C1	H3	108.171
H2	C1	H4	108.407	H2	C1	O5	112.608
H3	C1	H4	108.173	H3	C1	O5	106.691
H4	C1	O5	112.606	O5	C14	C6	112.172
O5	C14	C10	112.178	O5	C14	H15	102.885
C6	C14	C10	112.024	C6	C14	H15	108.531
H7	C6	H8	108.347	H7	C6	H9	107.142
H7	C6	C14	110.261	H8	C6	H9	108.541
H8	C6	C14	110.728	H9	C6	C14	111.692
C10	C14	H15	108.531	H11	C10	H12	107.142
H11	C10	H13	108.345	H11	C10	C14	110.259
H12	C10	H13	108.541	H12	C10	C14	111.694
H13	C10	C14	110.729

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: LSDA/6-31+G**

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	-0.380
2	H	0.161
3	H	0.185
4	H	0.161
5	O	-0.256
6	C	-0.555
7	H	0.187
8	H	0.202
9	H	0.181
10	C	-0.555
11	H	0.187
12	H	0.181
13	H	0.202
14	C	-0.073
15	H	0.174

	x	y	z	Total
	-0.744	0.002	1.216	1.425
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O (Propane, 2-methoxy-)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)