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	hartrees
Energy at 0K	-232.386324
Energy at 298.15K	-232.397428
Nuclear repulsion energy	195.281076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3022	35.76
2	A	3129	3019	14.99
3	A	3126	3016	22.89
4	A	3122	3012	62.81
5	A	3113	3004	0.04
6	A	3070	2962	9.19
7	A	3059	2952	72.49
8	A	3058	2951	10.00
9	A	3050	2943	4.50
10	A	3013	2908	37.32
11	A	1584	1529	17.19
12	A	1572	1517	2.45
13	A	1564	1509	1.96
14	A	1563	1508	9.73
15	A	1550	1496	0.00
16	A	1546	1492	4.03
17	A	1504	1451	0.69
18	A	1456	1405	10.24
19	A	1443	1393	13.48
20	A	1393	1344	10.11
21	A	1389	1341	8.46
22	A	1228	1185	1.68
23	A	1203	1160	74.36
24	A	1185	1143	30.40
25	A	1160	1119	0.33
26	A	1142	1102	21.56
27	A	1029	993	48.48
28	A	974	940	2.13
29	A	938	905	0.16
30	A	885	854	6.75
31	A	761	735	5.60
32	A	543	524	2.85
33	A	391	377	10.68
34	A	368	355	1.68
35	A	295	285	1.02
36	A	245	237	1.80
37	A	240	232	0.05
38	A	188	181	1.87
39	A	77	74	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.736	-0.000	0.425
H2	1.597	-0.890	1.053
H3	2.758	-0.001	0.038
H4	1.598	0.892	1.051
O5	0.880	-0.001	-0.754
C6	-1.020	-1.275	0.256
H7	-2.114	-1.329	0.262
H8	-0.623	-2.157	-0.256
H9	-0.674	-1.284	1.295
C10	-1.018	1.275	0.255
H11	-2.112	1.332	0.260
H12	-0.674	1.284	1.295
H13	-0.620	2.157	-0.256
C14	-0.562	0.000	-0.475
H15	-0.994	0.000	-1.481

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0982	1.0927	1.0982	1.4562	3.0405	4.0755	3.2683	2.8658	3.0398	4.0753	2.8660	3.2662	2.4677	3.3292
H2	1.0982		1.7798	1.7822	2.1372	2.7618	3.8190	2.8715	2.3174	3.4879	4.3959	3.1535	3.9895	2.7905	3.7317
H3	1.0927	1.7798		1.7798	2.0375	3.9921	5.0540	4.0208	3.8733	3.9919	5.0539	3.8742	4.0195	3.3592	4.0475
H4	1.0982	1.7822	1.7798		2.1372	3.4895	4.3967	3.9922	3.1552	2.7613	3.8190	2.3186	2.8685	2.7907	3.7314
O5	1.4562	2.1372	2.0375	2.1372		2.5004	3.4292	2.6758	2.8743	2.5005	3.4292	2.8751	2.6754	1.4692	2.0105
C6	3.0405	2.7618	3.9921	3.4895	2.5004		1.0953	1.0943	1.0955	2.5501	2.8263	2.7834	3.4928	1.5389	2.1550
H7	4.0755	3.8190	5.0540	4.3967	3.4292	1.0953		1.7814	1.7728	2.8256	2.6612	3.1576	3.8281	2.1718	2.4616
H8	3.2683	2.8715	4.0208	3.9922	2.6758	1.0943	1.7814		1.7806	3.4929	3.8283	3.7750	4.3146	2.1692	2.5087
H9	2.8658	2.3174	3.8733	3.1552	2.8743	1.0955	1.7728	1.7806		2.7840	3.1596	2.5681	3.7751	2.1897	3.0760
C10	3.0398	3.4879	3.9919	2.7613	2.5005	2.5501	2.8256	3.4929	2.7840		1.0953	1.0954	1.0943	1.5388	2.1550
H11	4.0753	4.3959	5.0539	3.8190	3.4292	2.8263	2.6612	3.8283	3.1596	1.0953		1.7728	1.7813	2.1717	2.4611
H12	2.8660	3.1535	3.8742	2.3186	2.8751	2.7834	3.1576	3.7750	2.5681	1.0954	1.7728		1.7807	2.1897	3.0760
H13	3.2662	3.9895	4.0195	2.8685	2.6754	3.4928	3.8281	4.3146	3.7751	1.0943	1.7813	1.7807		2.1692	2.5092
C14	2.4677	2.7905	3.3592	2.7907	1.4692	1.5389	2.1718	2.1692	2.1897	1.5388	2.1717	2.1897	2.1692		1.0953
H15	3.3292	3.7317	4.0475	3.7314	2.0105	2.1550	2.4616	2.5087	3.0760	2.1550	2.4611	3.0760	2.5092	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.024	H2	C1	H3	108.650
H2	C1	H4	108.466	H2	C1	O5	112.828
H3	C1	H4	108.651	H3	C1	O5	105.244
H4	C1	O5	112.825	O5	C14	C6	112.430
O5	C14	C10	112.438	O5	C14	H15	102.265
C6	C14	C10	111.904	C6	C14	H15	108.617
H7	C6	H8	108.891	H7	C6	H9	108.038
H7	C6	C14	109.922	H8	C6	H9	108.815
H8	C6	C14	109.786	H9	C6	C14	111.334
C10	C14	H15	108.620	H11	C10	H12	108.036
H11	C10	H13	108.884	H11	C10	C14	109.922
H12	C10	H13	108.822	H12	C10	C14	111.339
H13	C10	C14	109.783

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

using model chemistry: B3LYP/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	ESP
1	C	-0.321	0.019
2	H	0.175	0.040
3	H	0.204	0.090
4	H	0.175	0.040
5	O	-0.479	-0.465
6	C	-0.567	-0.547
7	H	0.188	0.132
8	H	0.203	0.148
9	H	0.186	0.151
10	C	-0.567	-0.547
11	H	0.188	0.132
12	H	0.186	0.151
13	H	0.203	0.148
14	C	0.019	0.487
15	H	0.208	0.021

	x	y	z	Total
	-0.605	0.002	1.362	1.490
CHELPG
AIM
ESP	-0.595	0.002	1.393	1.515

	x	y	z
x	7.475	0.000	0.291
y	0.000	6.358	0.000
z	0.291	0.000	5.904

<r²>	136.420
(<r²>)^1/2	11.680

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

using model chemistry: B3LYP/3-21G

States and conformations

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