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	hartrees
Energy at 0K	-233.553493
Energy at 298.15K	-233.564528
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3026	37.75
2	A	3157	3024	15.01
3	A	3155	3022	9.63
4	A	3148	3016	73.84
5	A	3142	3010	0.26
6	A	3085	2955	14.70
7	A	3080	2951	65.01
8	A	3067	2938	12.45
9	A	3062	2933	5.81
10	A	3017	2890	50.47
11	A	1490	1428	1.14
12	A	1484	1421	13.93
13	A	1481	1419	2.71
14	A	1470	1408	7.23
15	A	1459	1397	0.16
16	A	1455	1394	1.74
17	A	1437	1376	0.66
18	A	1399	1340	21.81
19	A	1384	1325	25.85
20	A	1375	1317	2.31
21	A	1343	1287	0.46
22	A	1224	1173	55.80
23	A	1198	1148	99.44
24	A	1167	1118	4.55
25	A	1159	1110	1.94
26	A	1151	1102	13.87
27	A	1075	1029	23.70
28	A	932	893	0.02
29	A	931	892	14.45
30	A	907	869	0.25
31	A	800	767	9.59
32	A	547	524	1.91
33	A	418	401	8.35
34	A	361	346	1.38
35	A	324	310	0.60
36	A	277	265	1.96
37	A	243	233	0.11
38	A	159	153	1.60
39	A	6	5	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.695	-0.000	0.408
H2	1.552	-0.893	1.033
H3	2.724	-0.002	0.036
H4	1.554	0.895	1.030
O5	0.862	-0.001	-0.724
C6	-0.997	-1.263	0.247
H7	-2.091	-1.316	0.246
H8	-0.609	-2.151	-0.260
H9	-0.669	-1.283	1.293
C10	-0.995	1.264	0.247
H11	-2.089	1.319	0.245
H12	-0.668	1.283	1.293
H13	-0.605	2.152	-0.261
C14	-0.540	0.000	-0.466
H15	-0.969	0.000	-1.475

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0997	1.0934	1.0997	1.4059	2.9780	4.0119	3.2221	2.8319	2.9772	4.0113	2.8313	3.2204	2.3999	3.2628
H2	1.0997		1.7782	1.7886	2.0883	2.6928	3.7510	2.8148	2.2700	3.4293	4.3329	3.1200	3.9498	2.7242	3.6670
H3	1.0934	1.7782		1.7782	2.0112	3.9341	4.9953	3.9763	3.8383	3.9341	4.9953	3.8386	3.9759	3.3018	3.9900
H4	1.0997	1.7886	1.7782		2.0883	3.4318	4.3349	3.9527	3.1233	2.6924	3.7511	2.2709	2.8122	2.7247	3.6668
O5	1.4059	2.0883	2.0112	2.0883		2.4475	3.3749	2.6460	2.8382	2.4476	3.3749	2.8385	2.6459	1.4250	1.9788
C6	2.9780	2.6928	3.9341	3.4318	2.4475		1.0955	1.0947	1.0960	2.5263	2.8029	2.7719	3.4741	1.5206	2.1362
H7	4.0119	3.7510	4.9953	4.3349	3.3749	1.0955		1.7756	1.7660	2.8027	2.6346	3.1427	3.8065	2.1554	2.4403
H8	3.2221	2.8148	3.9763	3.9527	2.6460	1.0947	1.7756		1.7807	3.4741	3.8065	3.7700	4.3031	2.1624	2.4972
H9	2.8319	2.2700	3.8383	3.1233	2.8382	1.0960	1.7660	1.7807		2.7721	3.1435	2.5660	3.7700	2.1808	3.0658
C10	2.9772	3.4293	3.9341	2.6924	2.4476	2.5263	2.8027	3.4741	2.7721		1.0955	1.0960	1.0947	1.5206	2.1362
H11	4.0113	4.3329	4.9953	3.7511	3.3749	2.8029	2.6346	3.8065	3.1435	1.0955		1.7660	1.7756	2.1554	2.4401
H12	2.8313	3.1200	3.8386	2.2709	2.8385	2.7719	3.1427	3.7700	2.5660	1.0960	1.7660		1.7807	2.1808	3.0658
H13	3.2204	3.9498	3.9759	2.8122	2.6459	3.4741	3.8065	4.3031	3.7700	1.0947	1.7756	1.7807		2.1624	2.4974
C14	2.3999	2.7242	3.3018	2.7247	1.4250	1.5206	2.1554	2.1624	2.1808	1.5206	2.1554	2.1808	2.1624		1.0969
H15	3.2628	3.6670	3.9900	3.6668	1.9788	2.1362	2.4403	2.4972	3.0658	2.1362	2.4401	3.0658	2.4974	1.0969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.930	H2	C1	H3	108.347
H2	C1	H4	108.824	H2	C1	O5	112.337
H3	C1	H4	108.347	H3	C1	O5	106.485
H4	C1	O5	112.335	O5	C14	C6	112.340
O5	C14	C10	112.346	O5	C14	H15	102.596
C6	C14	C10	112.339	C6	C14	H15	108.304
H7	C6	H8	108.330	H7	C6	H9	107.382
H7	C6	C14	109.893	H8	C6	H9	108.747
H8	C6	C14	110.488	H9	C6	C14	111.886
C10	C14	H15	108.304	H11	C10	H12	107.383
H11	C10	H13	108.328	H11	C10	C14	109.891
H12	C10	H13	108.747	H12	C10	C14	111.887
H13	C10	C14	110.489

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

using model chemistry: B1B95/aug-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	1.090
2	H	-0.205
3	H	-0.344
4	H	-0.206
5	O	-0.669
6	C	1.023
7	H	-0.236
8	H	-0.183
9	H	-0.197
10	C	1.023
11	H	-0.237
12	H	-0.197
13	H	-0.183
14	C	0.060
15	H	-0.539

	x	y	z	Total
	-0.693	0.002	1.119	1.316
CHELPG
AIM
ESP

	x	y	z
x	9.194	-0.000	0.182
y	-0.000	8.523	0.001
z	0.182	0.001	7.720

<r²>	133.055
(<r²>)^1/2	11.535

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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