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	hartrees
Energy at 0K	-233.755871
Energy at 298.15K	-233.766874
HF Energy	-233.755871
Nuclear repulsion energy	197.546716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3005	55.00
2	A	3101	3003	4.53
3	A	3100	3002	19.87
4	A	3094	2996	88.31
5	A	3086	2988	0.00
6	A	3035	2939	13.55
7	A	3031	2935	83.40
8	A	3028	2932	12.70
9	A	3021	2925	0.25
10	A	2982	2887	51.83
11	A	1522	1473	12.57
12	A	1518	1470	1.01
13	A	1509	1461	1.62
14	A	1505	1457	6.13
15	A	1494	1447	0.01
16	A	1490	1443	1.87
17	A	1469	1423	0.07
18	A	1412	1368	13.94
19	A	1396	1351	13.90
20	A	1389	1345	3.18
21	A	1363	1320	5.98
22	A	1225	1186	7.17
23	A	1180	1142	67.49
24	A	1175	1138	60.99
25	A	1170	1133	2.42
26	A	1133	1097	16.76
27	A	1050	1016	49.71
28	A	927	897	0.23
29	A	910	881	0.02
30	A	904	875	17.76
31	A	774	750	9.06
32	A	533	516	1.89
33	A	404	391	8.64
34	A	348	337	0.91
35	A	291	282	0.69
36	A	241	233	1.45
37	A	234	226	0.03
38	A	172	167	1.46
39	A	54	53	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.710	-0.000	0.406
H2	1.576	-0.890	1.035
H3	2.730	-0.002	0.022
H4	1.578	0.891	1.032
O5	0.863	-0.001	-0.721
C6	-1.006	-1.269	0.249
H7	-2.097	-1.318	0.252
H8	-0.624	-2.155	-0.263
H9	-0.672	-1.296	1.289
C10	-1.004	1.271	0.248
H11	-2.095	1.320	0.251
H12	-0.670	1.297	1.288
H13	-0.620	2.155	-0.263
C14	-0.539	0.000	-0.469
H15	-0.971	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0976	1.0901	1.0976	1.4095	3.0017	4.0314	3.2458	2.8513	3.0008	4.0308	2.8508	3.2441	2.4131	3.2734
H2	1.0976		1.7736	1.7811	2.0931	2.7255	3.7802	2.8503	2.2982	3.4559	4.3566	3.1453	3.9727	2.7436	3.6834
H3	1.0901	1.7736		1.7736	2.0096	3.9516	5.0087	3.9957	3.8537	3.9515	5.0086	3.8540	3.9951	3.3060	3.9914
H4	1.0976	1.7811	1.7736		2.0930	3.4581	4.3583	3.9755	3.1483	2.7249	3.7800	2.2988	2.8475	2.7440	3.6832
O5	1.4095	2.0931	2.0096	2.0930		2.4579	3.3826	2.6570	2.8410	2.4580	3.3826	2.8414	2.6570	1.4247	1.9819
C6	3.0017	2.7255	3.9516	3.4581	2.4579		1.0925	1.0918	1.0928	2.5399	2.8097	2.7894	3.4843	1.5310	2.1396
H7	4.0314	3.7802	5.0087	4.3583	3.3826	1.0925		1.7713	1.7631	2.8095	2.6379	3.1539	3.8089	2.1639	2.4456
H8	3.2458	2.8503	3.9957	3.9755	2.6570	1.0918	1.7713		1.7740	3.4843	3.8089	3.7850	4.3104	2.1666	2.4960
H9	2.8513	2.2982	3.8537	3.1483	2.8410	1.0928	1.7631	1.7740		2.7897	3.1548	2.5935	3.7850	2.1879	3.0657
C10	3.0008	3.4559	3.9515	2.7249	2.4580	2.5399	2.8095	3.4843	2.7897		1.0925	1.0928	1.0918	1.5310	2.1396
H11	4.0308	4.3566	5.0086	3.7800	3.3826	2.8097	2.6379	3.8089	3.1548	1.0925		1.7631	1.7712	2.1639	2.4453
H12	2.8508	3.1453	3.8540	2.2988	2.8414	2.7894	3.1539	3.7850	2.5935	1.0928	1.7631		1.7740	2.1880	3.0657
H13	3.2441	3.9727	3.9951	2.8475	2.6570	3.4843	3.8089	4.3104	3.7850	1.0918	1.7712	1.7740		2.1666	2.4963
C14	2.4131	2.7436	3.3060	2.7440	1.4247	1.5310	2.1639	2.1666	2.1879	1.5310	2.1639	2.1880	2.1666		1.0931
H15	3.2734	3.6834	3.9914	3.6832	1.9819	2.1396	2.4456	2.4960	3.0657	2.1396	2.4453	3.0657	2.4963	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.733	H2	C1	H3	108.331
H2	C1	H4	108.465	H2	C1	O5	112.612
H3	C1	H4	108.332	H3	C1	O5	106.315
H4	C1	O5	112.610	O5	C14	C6	112.472
O5	C14	C10	112.479	O5	C14	H15	103.050
C6	C14	C10	112.092	C6	C14	H15	108.082
H7	C6	H8	108.374	H7	C6	H9	107.568
H7	C6	C14	110.016	H8	C6	H9	108.595
H8	C6	C14	110.268	H9	C6	C14	111.913
C10	C14	H15	108.081	H11	C10	H12	107.568
H11	C10	H13	108.373	H11	C10	C14	110.014
H12	C10	H13	108.596	H12	C10	C14	111.914
H13	C10	C14	110.270

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.052
2	H	0.043
3	H	0.095
4	H	0.043
5	O	-0.299
6	C	-0.220
7	H	0.066
8	H	0.080
9	H	0.065
10	C	-0.220
11	H	0.066
12	H	0.065
13	H	0.080
14	C	0.127
15	H	0.062

	x	y	z	Total
	-0.612	0.001	1.070	1.232
CHELPG
AIM
ESP

	x	y	z
x	8.888	0.000	0.237
y	0.000	8.143	0.000
z	0.237	0.000	7.311

<r²>	134.209
(<r²>)^1/2	11.585

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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