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	hartrees
Energy at 0K	-233.436803
Energy at 298.15K	-233.447732
HF Energy	-233.436803
Nuclear repulsion energy	196.924176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3015	29.17
2	A	3050	3013	15.14
3	A	3046	3009	19.76
4	A	3043	3006	59.68
5	A	3037	3000	0.22
6	A	2974	2938	18.30
7	A	2971	2935	56.00
8	A	2968	2932	7.89
9	A	2962	2926	17.47
10	A	2917	2881	55.45
11	A	1459	1442	13.70
12	A	1456	1438	2.24
13	A	1445	1427	1.74
14	A	1443	1426	7.77
15	A	1430	1412	0.00
16	A	1426	1409	2.81
17	A	1411	1394	0.29
18	A	1356	1339	18.94
19	A	1342	1325	0.60
20	A	1338	1322	21.04
21	A	1312	1296	4.08
22	A	1182	1168	4.84
23	A	1139	1125	99.49
24	A	1136	1122	30.16
25	A	1130	1117	1.09
26	A	1105	1092	16.84
27	A	1025	1013	38.50
28	A	901	890	0.14
29	A	885	874	0.12
30	A	884	873	15.85
31	A	762	753	9.33
32	A	532	526	1.89
33	A	405	400	7.99
34	A	354	349	1.14
35	A	297	293	0.64
36	A	239	236	1.56
37	A	231	228	0.03
38	A	174	172	1.40
39	A	60	59	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.734	-0.000	0.407
H2	1.606	-0.896	1.039
H3	2.757	-0.001	0.013
H4	1.607	0.897	1.038
O5	0.873	-0.000	-0.723
C6	-1.020	-1.273	0.246
H7	-2.118	-1.322	0.236
H8	-0.632	-2.165	-0.266
H9	-0.700	-1.305	1.297
C10	-1.019	1.274	0.245
H11	-2.117	1.323	0.235
H12	-0.700	1.305	1.296
H13	-0.630	2.165	-0.266
C14	-0.543	0.000	-0.459
H15	-0.966	0.000	-1.476

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1036	1.0971	1.1036	1.4202	3.0380	4.0753	3.2762	2.9012	3.0377	4.0751	2.9010	3.2755	2.4360	3.2919
H2	1.1036		1.7833	1.7925	2.1075	2.7687	3.8326	2.8841	2.3559	3.4967	4.4074	3.1976	4.0087	2.7684	3.7072
H3	1.0971	1.7833		1.7833	2.0229	3.9927	5.0558	4.0307	3.9119	3.9928	5.0558	3.9122	4.0307	3.3342	4.0106
H4	1.1036	1.7925	1.7833		2.1075	3.4980	4.4084	4.0102	3.1993	2.7686	3.8327	2.3565	2.8829	2.7688	3.7072
O5	1.4202	2.1075	2.0229	2.1075		2.4782	3.4072	2.6754	2.8730	2.4783	3.4072	2.8732	2.6754	1.4405	1.9879
C6	3.0380	2.7687	3.9927	3.4980	2.4782		1.0988	1.0983	1.0990	2.5473	2.8185	2.8028	3.4978	1.5316	2.1422
H7	4.0753	3.8326	5.0558	4.4084	3.4072	1.0988		1.7804	1.7704	2.8184	2.6445	3.1678	3.8235	2.1701	2.4502
H8	3.2762	2.8841	4.0307	4.0102	2.6754	1.0983	1.7804		1.7845	3.4978	3.8235	3.8058	4.3295	2.1752	2.5027
H9	2.9012	2.3559	3.9119	3.1993	2.8730	1.0990	1.7704	1.7845		2.8029	3.1682	2.6099	3.8058	2.1932	3.0759
C10	3.0377	3.4967	3.9928	2.7686	2.4783	2.5473	2.8184	3.4978	2.8029		1.0988	1.0990	1.0983	1.5316	2.1422
H11	4.0751	4.4074	5.0558	3.8327	3.4072	2.8185	2.6445	3.8235	3.1682	1.0988		1.7704	1.7804	2.1701	2.4501
H12	2.9010	3.1976	3.9122	2.3565	2.8732	2.8028	3.1678	3.8058	2.6099	1.0990	1.7704		1.7845	2.1932	3.0759
H13	3.2755	4.0087	4.0307	2.8829	2.6754	3.4978	3.8235	4.3295	3.8058	1.0983	1.7804	1.7845		2.1752	2.5028
C14	2.4360	2.7684	3.3342	2.7688	1.4405	1.5316	2.1701	2.1752	2.1932	1.5316	2.1701	2.1932	2.1752		1.1015
H15	3.2919	3.7072	4.0106	3.7072	1.9879	2.1422	2.4502	2.5027	3.0759	2.1422	2.4501	3.0759	2.5028	1.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.760	H2	C1	H3	108.259
H2	C1	H4	108.607	H2	C1	O5	112.642
H3	C1	H4	108.260	H3	C1	O5	106.241
H4	C1	O5	112.640	O5	C14	C6	112.951
O5	C14	C10	112.956	O5	C14	H15	102.065
C6	C14	C10	112.519	C6	C14	H15	107.773
H7	C6	H8	108.256	H7	C6	H9	107.324
H7	C6	C14	110.089	H8	C6	H9	108.613
H8	C6	C14	110.516	H9	C6	C14	111.917
C10	C14	H15	107.773	H11	C10	H12	107.325
H11	C10	H13	108.255	H11	C10	C14	110.088
H12	C10	H13	108.613	H12	C10	C14	111.918
H13	C10	C14	110.518

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.145
2	H	0.075
3	H	0.109
4	H	0.075
5	O	-0.270
6	C	-0.274
7	H	0.076
8	H	0.091
9	H	0.071
10	C	-0.274
11	H	0.076
12	H	0.071
13	H	0.091
14	C	0.167
15	H	0.061

	x	y	z	Total
	-0.638	0.001	1.044	1.224
CHELPG
AIM
ESP

	x	y	z
x	9.359	0.000	0.238
y	0.000	8.615	0.000
z	0.238	0.000	7.721

<r²>	135.187
(<r²>)^1/2	11.627

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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