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	hartrees
Energy at 0K	-233.571038
Energy at 298.15K	-233.582134
Nuclear repulsion energy	197.715808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3011	37.37
2	A	3146	3009	15.91
3	A	3142	3006	18.16
4	A	3137	3001	78.07
5	A	3130	2995	0.06
6	A	3069	2936	82.91
7	A	3068	2935	21.50
8	A	3062	2930	9.70
9	A	3056	2924	1.32
10	A	3013	2883	52.12
11	A	1540	1473	13.97
12	A	1535	1468	2.31
13	A	1527	1461	1.95
14	A	1522	1456	6.22
15	A	1509	1443	0.01
16	A	1506	1441	1.96
17	A	1492	1428	0.49
18	A	1435	1373	20.69
19	A	1418	1356	20.85
20	A	1411	1350	1.32
21	A	1374	1315	4.94
22	A	1242	1188	37.77
23	A	1220	1167	126.90
24	A	1190	1139	6.08
25	A	1186	1135	1.69
26	A	1153	1103	16.84
27	A	1088	1041	29.05
28	A	943	902	0.11
29	A	931	891	14.12
30	A	924	884	0.39
31	A	796	762	7.52
32	A	552	528	2.23
33	A	417	399	9.30
34	A	364	348	1.24
35	A	307	293	0.67
36	A	257	246	1.51
37	A	249	238	0.05
38	A	179	172	1.71
39	A	53	50	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-0.000	0.406
H2	1.579	-0.892	1.037
H3	2.733	-0.001	0.020
H4	1.580	0.893	1.035
O5	0.865	-0.001	-0.720
C6	-1.007	-1.270	0.246
H7	-2.102	-1.321	0.241
H8	-0.619	-2.158	-0.264
H9	-0.683	-1.302	1.293
C10	-1.006	1.270	0.246
H11	-2.100	1.323	0.240
H12	-0.683	1.302	1.293
H13	-0.616	2.158	-0.264
C14	-0.537	0.000	-0.463
H15	-0.964	0.000	-1.474

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1003	1.0937	1.1003	1.4073	3.0023	4.0366	3.2436	2.8644	3.0017	4.0362	2.8640	3.2425	2.4084	3.2681
H2	1.1003		1.7772	1.7851	2.0955	2.7301	3.7897	2.8500	2.3131	3.4613	4.3677	3.1610	3.9765	2.7428	3.6834
H3	1.0937	1.7772		1.7772	2.0091	3.9552	5.0160	3.9951	3.8703	3.9552	5.0160	3.8706	3.9949	3.3052	3.9875
H4	1.1003	1.7851	1.7772		2.0955	3.4630	4.3691	3.9785	3.1633	2.7298	3.7897	2.3136	2.8481	2.7431	3.6833
O5	1.4073	2.0955	2.0091	2.0955		2.4592	3.3865	2.6573	2.8535	2.4593	3.3865	2.8537	2.6573	1.4253	1.9785
C6	3.0023	2.7301	3.9552	3.4630	2.4592		1.0959	1.0951	1.0962	2.5398	2.8140	2.7953	3.4870	1.5284	2.1382
H7	4.0366	3.7897	5.0160	4.3691	3.3865	1.0959		1.7755	1.7659	2.8139	2.6449	3.1628	3.8165	2.1657	2.4455
H8	3.2436	2.8500	3.9951	3.9785	2.6573	1.0951	1.7755		1.7777	3.4870	3.8165	3.7941	4.3152	2.1683	2.4978
H9	2.8644	2.3131	3.8703	3.1633	2.8535	1.0962	1.7659	1.7777		2.7955	3.1632	2.6036	3.7942	2.1909	3.0706
C10	3.0017	3.4613	3.9552	2.7298	2.4593	2.5398	2.8139	3.4870	2.7955		1.0959	1.0962	1.0951	1.5284	2.1382
H11	4.0362	4.3677	5.0160	3.7897	3.3865	2.8140	2.6449	3.8165	3.1632	1.0959		1.7659	1.7755	2.1657	2.4453
H12	2.8640	3.1610	3.8706	2.3136	2.8537	2.7953	3.1628	3.7941	2.6036	1.0962	1.7659		1.7777	2.1909	3.0706
H13	3.2425	3.9765	3.9949	2.8481	2.6573	3.4870	3.8165	4.3152	3.7942	1.0951	1.7755	1.7777		2.1683	2.4979
C14	2.4084	2.7428	3.3052	2.7431	1.4253	1.5284	2.1657	2.1683	2.1909	1.5284	2.1657	2.1909	2.1683		1.0972
H15	3.2681	3.6834	3.9875	3.6833	1.9785	2.1382	2.4455	2.4978	3.0706	2.1382	2.4453	3.0706	2.4979	1.0972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.477	H2	C1	H3	108.194
H2	C1	H4	108.424	H2	C1	O5	112.803
H3	C1	H4	108.195	H3	C1	O5	106.221
H4	C1	O5	112.801	O5	C14	C6	112.682
O5	C14	C10	112.688	O5	C14	H15	102.542
C6	C14	C10	112.378	C6	C14	H15	107.927
H7	C6	H8	108.268	H7	C6	H9	107.332
H7	C6	C14	110.140	H8	C6	H9	108.444
H8	C6	C14	110.393	H9	C6	C14	112.136
C10	C14	H15	107.927	H11	C10	H12	107.332
H11	C10	H13	108.267	H11	C10	C14	110.138
H12	C10	H13	108.445	H12	C10	C14	112.136
H13	C10	C14	110.394

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.262	0.018
2	H	0.149	0.034
3	H	0.179	0.087
4	H	0.149	0.034
5	O	-0.465	-0.447
6	C	-0.530	-0.547
7	H	0.168	0.129
8	H	0.181	0.143
9	H	0.165	0.147
10	C	-0.530	-0.547
11	H	0.168	0.129
12	H	0.165	0.147
13	H	0.181	0.143
14	C	0.118	0.520
15	H	0.163	0.009

	x	y	z	Total
	-0.586	0.001	1.147	1.288
CHELPG
AIM
ESP	-0.569	0.001	1.184	1.314

<r²>	133.808
(<r²>)^1/2	11.568

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

using model chemistry: B3PW91/6-31G*

States and conformations

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