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	hartrees
Energy at 0K	-233.671321
Energy at 298.15K	-233.682516
HF Energy	-233.671321
Nuclear repulsion energy	198.562771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3005	28.03
2	A	3138	3000	22.64
3	A	3137	2999	18.66
4	A	3130	2993	73.79
5	A	3122	2985	1.82
6	A	3076	2941	14.07
7	A	3063	2928	71.70
8	A	3056	2921	12.38
9	A	3050	2916	3.79
10	A	3009	2877	49.40
11	A	1528	1461	12.87
12	A	1517	1450	1.66
13	A	1506	1440	2.38
14	A	1500	1434	8.05
15	A	1489	1423	0.77
16	A	1483	1417	1.69
17	A	1468	1404	0.70
18	A	1423	1361	21.67
19	A	1409	1347	4.22
20	A	1401	1339	20.44
21	A	1363	1303	3.40
22	A	1240	1186	76.73
23	A	1215	1162	85.30
24	A	1192	1139	3.57
25	A	1182	1130	4.58
26	A	1145	1095	16.35
27	A	1085	1038	27.82
28	A	938	897	2.95
29	A	932	891	12.48
30	A	925	884	1.18
31	A	797	762	7.22
32	A	555	531	2.03
33	A	426	407	8.80
34	A	372	356	1.10
35	A	313	300	0.85
36	A	262	250	0.84
37	A	220	210	1.46
38	A	167	160	0.05
39	A	91	87	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.000	0.404
H2	1.579	-0.889	1.028
H3	2.731	-0.002	0.019
H4	1.581	0.890	1.026
O5	0.864	-0.001	-0.717
C6	-1.008	-1.265	0.245
H7	-2.097	-1.322	0.225
H8	-0.607	-2.149	-0.251
H9	-0.699	-1.284	1.291
C10	-1.007	1.266	0.245
H11	-2.095	1.324	0.224
H12	-0.698	1.285	1.291
H13	-0.605	2.149	-0.252
C14	-0.539	0.000	-0.461
H15	-0.961	0.000	-1.467

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0940	1.0880	1.0940	1.4072	3.0057	4.0370	3.2303	2.8736	3.0050	4.0365	2.8730	3.2290	2.4133	3.2647
H2	1.0940		1.7701	1.7788	2.0845	2.7287	3.7869	2.8293	2.3269	3.4556	4.3633	3.1585	3.9540	2.7373	3.6699
H3	1.0880	1.7701		1.7701	2.0078	3.9537	5.0094	3.9789	3.8770	3.9537	5.0095	3.8773	3.9788	3.3054	3.9806
H4	1.0940	1.7788	1.7701		2.0845	3.4578	4.3651	3.9564	3.1614	2.7284	3.7869	2.3276	2.8272	2.7378	3.6698
O5	1.4072	2.0845	2.0078	2.0845		2.4552	3.3755	2.6446	2.8498	2.4553	3.3755	2.8500	2.6447	1.4255	1.9729
C6	3.0057	2.7287	3.9537	3.4578	2.4552		1.0902	1.0896	1.0906	2.5318	2.8084	2.7735	3.4739	1.5235	2.1300
H7	4.0370	3.7869	5.0094	4.3651	3.3755	1.0902		1.7687	1.7581	2.8082	2.6455	3.1440	3.8076	2.1551	2.4290
H8	3.2303	2.8293	3.9789	3.9564	2.6446	1.0896	1.7687		1.7708	3.4739	3.8076	3.7649	4.2977	2.1601	2.4942
H9	2.8736	2.3269	3.8770	3.1614	2.8498	1.0906	1.7581	1.7708		2.7736	3.1444	2.5685	3.7649	2.1784	3.0539
C10	3.0050	3.4556	3.9537	2.7284	2.4553	2.5318	2.8082	3.4739	2.7736		1.0902	1.0906	1.0896	1.5235	2.1301
H11	4.0365	4.3633	5.0095	3.7869	3.3755	2.8084	2.6455	3.8076	3.1444	1.0902		1.7581	1.7686	2.1551	2.4289
H12	2.8730	3.1585	3.8773	2.3276	2.8500	2.7735	3.1440	3.7649	2.5685	1.0906	1.7581		1.7708	2.1784	3.0539
H13	3.2290	3.9540	3.9788	2.8272	2.6447	3.4739	3.8076	4.2977	3.7649	1.0896	1.7686	1.7708		2.1601	2.4944
C14	2.4133	2.7373	3.3054	2.7378	1.4255	1.5235	2.1551	2.1601	2.1784	1.5235	2.1551	2.1784	2.1601		1.0910
H15	3.2647	3.6699	3.9806	3.6698	1.9729	2.1300	2.4290	2.4942	3.0539	2.1301	2.4289	3.0539	2.4944	1.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.842	H2	C1	H3	108.432
H2	C1	H4	108.781	H2	C1	O5	112.299
H3	C1	H4	108.432	H3	C1	O5	106.448
H4	C1	O5	112.295	O5	C14	C6	112.682
O5	C14	C10	112.688	O5	C14	H15	102.439
C6	C14	C10	112.388	C6	C14	H15	107.971
H7	C6	H8	108.462	H7	C6	H9	107.442
H7	C6	C14	109.974	H8	C6	H9	108.626
H8	C6	C14	110.411	H9	C6	C14	111.818
C10	C14	H15	107.972	H11	C10	H12	107.442
H11	C10	H13	108.461	H11	C10	C14	109.973
H12	C10	H13	108.626	H12	C10	C14	111.818
H13	C10	C14	110.412

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

using model chemistry: wB97X-D/cc-pVTZ

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
1	C	-0.085
2	H	0.056
3	H	0.101
4	H	0.057
5	O	-0.298
6	C	-0.300
7	H	0.094
8	H	0.106
9	H	0.086
10	C	-0.307
11	H	0.096
12	H	0.087
13	H	0.107
14	C	0.105
15	H	0.095

	x	y	z	Total
	-0.608	0.117	1.083	1.248
CHELPG
AIM
ESP

	x	y	z
x	8.619	0.012	0.221
y	0.012	7.957	-0.008
z	0.221	-0.008	7.215

<r²>	133.000
(<r²>)^1/2	11.533

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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