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	hartrees
Energy at 0K	-230.858371
Energy at 298.15K	-230.869812
Nuclear repulsion energy	196.873080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2976	48.58
2	A	3279	2969	55.07
3	A	3272	2964	15.43
4	A	3272	2963	54.13
5	A	3259	2951	4.66
6	A	3244	2937	2.83
7	A	3241	2935	68.91
8	A	3208	2906	17.80
9	A	3201	2899	8.83
10	A	3194	2893	22.53
11	A	1700	1539	11.83
12	A	1686	1527	3.81
13	A	1682	1523	4.36
14	A	1670	1512	9.67
15	A	1660	1504	0.49
16	A	1656	1500	1.34
17	A	1630	1477	1.84
18	A	1575	1426	11.67
19	A	1561	1414	14.76
20	A	1508	1365	10.46
21	A	1506	1364	8.76
22	A	1332	1206	67.73
23	A	1323	1199	79.74
24	A	1288	1166	5.04
25	A	1266	1146	2.29
26	A	1221	1105	25.44
27	A	1143	1035	48.59
28	A	1046	947	1.94
29	A	1004	910	0.73
30	A	957	867	12.25
31	A	815	738	5.84
32	A	580	525	4.03
33	A	422	383	13.36
34	A	394	357	2.00
35	A	310	281	1.79
36	A	274	248	0.09
37	A	272	247	1.91
38	A	193	175	3.60
39	A	75	68	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.745	-0.000	0.406
H2	1.618	-0.880	1.025
H3	2.747	-0.001	0.002
H4	1.619	0.881	1.023
O5	0.863	-0.001	-0.725
C6	-1.018	-1.270	0.254
H7	-2.100	-1.331	0.241
H8	-0.613	-2.144	-0.240
H9	-0.695	-1.274	1.289
C10	-1.017	1.270	0.254
H11	-2.099	1.332	0.240
H12	-0.694	1.275	1.289
H13	-0.612	2.144	-0.241
C14	-0.559	0.000	-0.475
H15	-0.984	0.000	-1.468

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0835	1.0798	1.0834	1.4344	3.0443	4.0720	3.2522	2.8908	3.0438	4.0716	2.8904	3.2514	2.4669	3.3105
H2	1.0835		1.7584	1.7619	2.0991	2.7737	3.8265	2.8597	2.3614	3.4876	4.3964	3.1721	3.9654	2.7866	3.7096
H3	1.0798	1.7584		1.7584	2.0192	3.9802	5.0310	3.9924	3.8885	3.9801	5.0310	3.8886	3.9923	3.3399	4.0095
H4	1.0834	1.7619	1.7584		2.0991	3.4888	4.3975	3.9667	3.1737	2.7734	3.8264	2.3616	2.8584	2.7868	3.7095
O5	1.4344	2.0991	2.0192	2.0991		2.4707	3.3878	2.6471	2.8466	2.4709	3.3878	2.8468	2.6473	1.4437	1.9904
C6	3.0443	2.7737	3.9802	3.4888	2.4707		1.0840	1.0831	1.0838	2.5399	2.8174	2.7655	3.4735	1.5342	2.1404
H7	4.0720	3.8265	5.0310	4.3975	3.3878	1.0840		1.7616	1.7538	2.8174	2.6626	3.1403	3.8107	2.1577	2.4367
H8	3.2522	2.8597	3.9924	3.9667	2.6471	1.0831	1.7616		1.7616	3.4735	3.8107	3.7460	4.2884	2.1575	2.4985
H9	2.8908	2.3614	3.8885	3.1737	2.8466	1.0838	1.7538	1.7616		2.7655	3.1404	2.5486	3.7460	2.1799	3.0512
C10	3.0438	3.4876	3.9801	2.7734	2.4709	2.5399	2.8174	3.4735	2.7655		1.0840	1.0838	1.0831	1.5342	2.1403
H11	4.0716	4.3964	5.0310	3.8264	3.3878	2.8174	2.6626	3.8107	3.1404	1.0840		1.7538	1.7615	2.1577	2.4366
H12	2.8904	3.1721	3.8886	2.3616	2.8468	2.7655	3.1403	3.7460	2.5486	1.0838	1.7538		1.7616	2.1799	3.0512
H13	3.2514	3.9654	3.9923	2.8584	2.6473	3.4735	3.8107	4.2884	3.7460	1.0831	1.7615	1.7616		2.1576	2.4985
C14	2.4669	2.7866	3.3399	2.7868	1.4437	1.5342	2.1577	2.1575	2.1799	1.5342	2.1577	2.1799	2.1576		1.0806
H15	3.3105	3.7096	4.0095	3.7095	1.9904	2.1404	2.4367	2.4985	3.0512	2.1403	2.4366	3.0512	2.4985	1.0806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.987	H2	C1	H3	108.753
H2	C1	H4	108.801	H2	C1	O5	112.205
H3	C1	H4	108.753	H3	C1	O5	105.996
H4	C1	O5	112.204	O5	C14	C6	112.103
O5	C14	C10	112.111	O5	C14	H15	103.144
C6	C14	C10	111.746	C6	C14	H15	108.640
H7	C6	H8	108.758	H7	C6	H9	108.002
H7	C6	C14	109.807	H8	C6	H9	108.771
H8	C6	C14	109.849	H9	C6	C14	111.589
C10	C14	H15	108.638	H11	C10	H12	108.002
H11	C10	H13	108.756	H11	C10	C14	109.805
H12	C10	H13	108.771	H12	C10	C14	111.590
H13	C10	C14	109.852

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG	ESP
1	C	-0.259	0.214	0.098
2	H	0.181	0.002	0.034
3	H	0.216	0.045	0.081
4	H	0.181	0.002	0.034
5	O	-0.649	-0.618	-0.585
6	C	-0.609	-0.391	-0.568
7	H	0.201	0.077	0.130
8	H	0.221	0.104	0.153
9	H	0.198	0.098	0.152
10	C	-0.609	-0.393	-0.568
11	H	0.201	0.078	0.130
12	H	0.198	0.098	0.152
13	H	0.221	0.104	0.153
14	C	0.075	0.612	0.602
15	H	0.233	-0.033	0.002

	x	y	z	Total
	-0.646	0.001	1.585	1.711
CHELPG	-0.629	0.001	1.624	1.741
AIM
ESP	-0.632	0.002	1.614	1.733

	x	y	z
x	7.010	0.000	0.239
y	0.000	6.098	-0.000
z	0.239	-0.000	5.669

<r²>	135.517
(<r²>)^1/2	11.641

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

using model chemistry: HF/3-21G

States and conformations

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