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	hartrees
Energy at 0K	-233.348411
Energy at 298.15K	-233.359352
Nuclear repulsion energy	196.222758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3046	25.22
2	A	3063	3045	12.85
3	A	3055	3038	47.71
4	A	3050	3032	31.58
5	A	3049	3031	0.38
6	A	2974	2957	14.61
7	A	2971	2954	44.44
8	A	2971	2953	16.15
9	A	2958	2940	37.59
10	A	2905	2888	58.49
11	A	1437	1429	10.94
12	A	1430	1421	4.50
13	A	1418	1409	6.07
14	A	1416	1408	1.53
15	A	1402	1394	0.08
16	A	1398	1389	1.42
17	A	1392	1384	0.62
18	A	1345	1337	17.46
19	A	1329	1322	0.67
20	A	1327	1319	22.97
21	A	1295	1288	2.91
22	A	1174	1167	8.56
23	A	1142	1135	146.17
24	A	1127	1120	4.94
25	A	1117	1110	1.50
26	A	1109	1102	15.82
27	A	1033	1027	28.21
28	A	897	892	0.03
29	A	890	885	12.96
30	A	879	874	0.26
31	A	767	762	8.95
32	A	534	531	1.68
33	A	402	400	8.47
34	A	353	351	1.02
35	A	295	294	0.58
36	A	240	239	0.06
37	A	236	235	1.38
38	A	177	176	1.57
39	A	62	62	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.000	0.410
H2	1.586	-0.902	1.053
H3	2.755	-0.001	0.026
H4	1.587	0.904	1.051
O5	0.873	-0.001	-0.730
C6	-1.013	-1.275	0.247
H7	-2.120	-1.331	0.242
H8	-0.618	-2.173	-0.268
H9	-0.687	-1.308	1.307
C10	-1.012	1.275	0.246
H11	-2.119	1.332	0.241
H12	-0.687	1.308	1.307
H13	-0.616	2.174	-0.268
C14	-0.542	0.000	-0.463
H15	-0.970	0.000	-1.489

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1158	1.1075	1.1158	1.4181	3.0168	4.0645	3.2606	2.8800	3.0163	4.0642	2.8797	3.2597	2.4218	3.2900
H2	1.1158		1.7990	1.8059	2.1214	2.7459	3.8177	2.8661	2.3228	3.4842	4.4021	3.1803	4.0067	2.7643	3.7160
H3	1.1075	1.7990		1.7990	2.0282	3.9836	5.0581	4.0227	3.8990	3.9837	5.0582	3.8993	4.0226	3.3336	4.0214
H4	1.1158	1.8059	1.7990		2.1214	3.4857	4.4033	4.0084	3.1823	2.7458	3.8178	2.3234	2.8647	2.7647	3.7159
O5	1.4181	2.1214	2.0282	2.1214		2.4766	3.4165	2.6753	2.8799	2.4767	3.4165	2.8801	2.6754	1.4402	1.9932
C6	3.0168	2.7459	3.9836	3.4857	2.4766		1.1089	1.1083	1.1098	2.5500	2.8319	2.8109	3.5090	1.5331	2.1542
H7	4.0645	3.8177	5.0581	4.4033	3.4165	1.1089		1.7964	1.7858	2.8318	2.6627	3.1863	3.8473	2.1811	2.4677
H8	3.2606	2.8661	4.0227	4.0084	2.6753	1.1083	1.7964		1.7985	3.5090	3.8473	3.8216	4.3470	2.1836	2.5180
H9	2.8800	2.3228	3.8990	3.1823	2.8799	1.1098	1.7858	1.7985		2.8110	3.1866	2.6156	3.8216	2.2058	3.1000
C10	3.0163	3.4842	3.9837	2.7458	2.4767	2.5500	2.8318	3.5090	2.8110		1.1089	1.1098	1.1083	1.5331	2.1541
H11	4.0642	4.4021	5.0582	3.8178	3.4165	2.8319	2.6627	3.8473	3.1866	1.1089		1.7858	1.7964	2.1811	2.4675
H12	2.8797	3.1803	3.8993	2.3234	2.8801	2.8109	3.1863	3.8216	2.6156	1.1098	1.7858		1.7985	2.2058	3.1000
H13	3.2597	4.0067	4.0226	2.8647	2.6754	3.5090	3.8473	4.3470	3.8216	1.1083	1.7964	1.7985		2.1836	2.5181
C14	2.4218	2.7643	3.3336	2.7647	1.4402	1.5331	2.1811	2.1836	2.2058	1.5331	2.1811	2.2058	2.1836		1.1115
H15	3.2900	3.7160	4.0214	3.7159	1.9932	2.1542	2.4677	2.5180	3.1000	2.1541	2.4675	3.1000	2.5181	1.1115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.832	H2	C1	H3	108.026
H2	C1	H4	108.044	H2	C1	O5	113.156
H3	C1	H4	108.027	H3	C1	O5	106.197
H4	C1	O5	113.154	O5	C14	C6	112.768
O5	C14	C10	112.774	O5	C14	H15	101.957
C6	C14	C10	112.535	C6	C14	H15	108.022
H7	C6	H8	108.236	H7	C6	H9	107.198
H7	C6	C14	110.259	H8	C6	H9	108.361
H8	C6	C14	110.485	H9	C6	C14	112.161
C10	C14	H15	108.021	H11	C10	H12	107.199
H11	C10	H13	108.235	H11	C10	C14	110.258
H12	C10	H13	108.362	H12	C10	C14	112.162
H13	C10	C14	110.486

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.070
2	H	0.016
3	H	0.038
4	H	0.016
5	O	-0.276
6	C	-0.033
7	H	0.030
8	H	0.035
9	H	0.031
10	C	-0.033
11	H	0.030
12	H	0.031
13	H	0.035
14	C	-0.001
15	H	0.010

	x	y	z	Total
	-0.551	0.001	0.968	1.114
CHELPG
AIM
ESP

	x	y	z
x	8.537	0.000	0.304
y	0.000	7.686	0.000
z	0.304	0.000	6.913

<r²>	135.691
(<r²>)^1/2	11.649

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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