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	hartrees
Energy at 0K	-233.605238
Energy at 298.15K
HF Energy	-233.605238
Nuclear repulsion energy	197.920619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3010	48.78
2	A	3159	3008	5.67
3	A	3158	3007	17.05
4	A	3143	2994	80.14
5	A	3136	2986	0.94
6	A	3093	2945	13.92
7	A	3081	2934	70.86
8	A	3064	2918	18.27
9	A	3059	2913	10.00
10	A	3020	2876	54.83
11	A	1522	1449	7.69
12	A	1513	1441	11.22
13	A	1510	1438	3.48
14	A	1500	1429	7.41
15	A	1493	1422	0.03
16	A	1488	1417	2.93
17	A	1475	1405	0.58
18	A	1429	1361	28.68
19	A	1411	1344	27.05
20	A	1407	1340	0.31
21	A	1362	1297	3.23
22	A	1246	1187	98.21
23	A	1220	1161	71.31
24	A	1185	1129	4.70
25	A	1174	1118	2.49
26	A	1149	1094	16.59
27	A	1090	1038	26.64
28	A	940	895	0.04
29	A	935	891	17.51
30	A	927	883	0.23
31	A	799	761	8.72
32	A	556	530	2.00
33	A	427	407	9.75
34	A	376	358	1.16
35	A	316	301	0.84
36	A	251	239	2.27
37	A	241	230	0.05
38	A	151	144	2.87
39	A	87i	83i	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.000	0.404
H2	1.592	-0.893	1.030
H3	2.742	-0.002	0.010
H4	1.594	0.894	1.027
O5	0.866	-0.001	-0.716
C6	-1.013	-1.271	0.245
H7	-2.106	-1.326	0.220
H8	-0.611	-2.157	-0.253
H9	-0.710	-1.293	1.297
C10	-1.012	1.272	0.245
H11	-2.105	1.328	0.219
H12	-0.709	1.293	1.297
H13	-0.609	2.158	-0.253
C14	-0.540	0.000	-0.461
H15	-0.959	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0977	1.0915	1.0977	1.4110	3.0224	4.0576	3.2464	2.8971	3.0218	4.0572	2.8966	3.2452	2.4245	3.2747
H2	1.0977		1.7766	1.7871	2.0900	2.7472	3.8106	2.8456	2.3520	3.4760	4.3883	3.1852	3.9742	2.7507	3.6832
H3	1.0915	1.7766		1.7766	2.0111	3.9710	5.0301	3.9948	3.9039	3.9711	5.0301	3.9041	3.9947	3.3160	3.9867
H4	1.0977	1.7871	1.7766		2.0900	3.4780	4.3900	3.9765	3.1879	2.7469	3.8105	2.3526	2.8437	2.7512	3.6831
O5	1.4110	2.0900	2.0111	2.0900		2.4636	3.3862	2.6547	2.8643	2.4637	3.3862	2.8645	2.6548	1.4296	1.9759
C6	3.0224	2.7472	3.9710	3.4780	2.4636		1.0943	1.0937	1.0948	2.5422	2.8191	2.7878	3.4880	1.5287	2.1376
H7	4.0576	3.8106	5.0301	4.3900	3.3862	1.0943		1.7744	1.7636	2.8189	2.6549	3.1582	3.8216	2.1618	2.4371
H8	3.2464	2.8456	3.9948	3.9765	2.6547	1.0937	1.7744		1.7774	3.4880	3.8216	3.7838	4.3150	2.1686	2.5028
H9	2.8971	2.3520	3.9039	3.1879	2.8643	1.0948	1.7636	1.7774		2.7879	3.1586	2.5858	3.7838	2.1884	3.0665
C10	3.0218	3.4760	3.9711	2.7469	2.4637	2.5422	2.8189	3.4880	2.7879		1.0943	1.0948	1.0937	1.5287	2.1376
H11	4.0572	4.3883	5.0301	3.8105	3.3862	2.8191	2.6549	3.8216	3.1586	1.0943		1.7636	1.7744	2.1618	2.4370
H12	2.8966	3.1852	3.9041	2.3526	2.8645	2.7878	3.1582	3.7838	2.5858	1.0948	1.7636		1.7774	2.1884	3.0665
H13	3.2452	3.9742	3.9947	2.8437	2.6548	3.4880	3.8216	4.3150	3.7838	1.0937	1.7744	1.7774		2.1686	2.5030
C14	2.4245	2.7507	3.3160	2.7512	1.4296	1.5287	2.1618	2.1686	2.1884	1.5287	2.1618	2.1884	2.1686		1.0950
H15	3.2747	3.6832	3.9867	3.6831	1.9759	2.1376	2.4371	2.5028	3.0665	2.1376	2.4370	3.0665	2.5030	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.188	H2	C1	H3	108.490
H2	C1	H4	108.980	H2	C1	O5	112.239
H3	C1	H4	108.490	H3	C1	O5	106.251
H4	C1	O5	112.235	O5	C14	C6	112.721
O5	C14	C10	112.727	O5	C14	H15	102.197
C6	C14	C10	112.503	C6	C14	H15	107.977
H7	C6	H8	108.387	H7	C6	H9	107.344
H7	C6	C14	109.900	H8	C6	H9	108.620
H8	C6	C14	110.475	H9	C6	C14	111.996
C10	C14	H15	107.977	H11	C10	H12	107.344
H11	C10	H13	108.386	H11	C10	C14	109.899
H12	C10	H13	108.620	H12	C10	C14	111.996
H13	C10	C14	110.477

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

using model chemistry: wB97X-D/6-31+G**

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	-0.257
2	H	0.131
3	H	0.158
4	H	0.131
5	O	-0.330
6	C	-0.499
7	H	0.158
8	H	0.173
9	H	0.151
10	C	-0.500
11	H	0.158
12	H	0.151
13	H	0.173
14	C	0.057
15	H	0.145

	x	y	z	Total
	-0.703	0.003	1.299	1.477
CHELPG
AIM
ESP

	x	y	z
x	8.396	0.000	0.159
y	0.000	7.753	-0.000
z	0.159	-0.000	7.101

<r²>	133.869
(<r²>)^1/2	11.570

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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