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	hartrees
Energy at 0K	-233.750173
Energy at 298.15K	-233.761270
Nuclear repulsion energy	197.524949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2999	53.34
2	A	3101	2997	0.79
3	A	3100	2996	17.52
4	A	3095	2992	82.18
5	A	3087	2983	0.01
6	A	3036	2934	20.38
7	A	3035	2934	77.15
8	A	3033	2932	5.15
9	A	3025	2924	0.75
10	A	2988	2888	50.95
11	A	1515	1464	13.36
12	A	1511	1460	1.15
13	A	1501	1451	1.85
14	A	1498	1448	7.28
15	A	1487	1437	0.14
16	A	1483	1434	2.20
17	A	1471	1422	0.12
18	A	1414	1367	16.08
19	A	1397	1350	16.89
20	A	1397	1350	1.94
21	A	1368	1322	5.45
22	A	1228	1187	10.37
23	A	1188	1148	103.91
24	A	1178	1139	27.70
25	A	1175	1136	2.23
26	A	1134	1096	17.61
27	A	1057	1021	48.79
28	A	936	904	0.30
29	A	919	889	0.00
30	A	906	876	17.49
31	A	777	751	8.86
32	A	550	532	1.96
33	A	416	403	8.79
34	A	366	354	1.13
35	A	302	292	0.77
36	A	244	235	1.63
37	A	242	234	0.02
38	A	178	172	1.67
39	A	57	55	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.000	0.403
H2	1.594	-0.888	1.031
H3	2.739	-0.002	0.013
H4	1.596	0.890	1.029
O5	0.865	-0.001	-0.719
C6	-1.011	-1.270	0.247
H7	-2.101	-1.317	0.250
H8	-0.632	-2.154	-0.266
H9	-0.681	-1.305	1.286
C10	-1.010	1.271	0.246
H11	-2.099	1.320	0.248
H12	-0.680	1.305	1.286
H13	-0.628	2.154	-0.267
C14	-0.544	0.000	-0.462
H15	-0.968	0.000	-1.468

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0949	1.0887	1.0949	1.4129	3.0185	4.0473	3.2608	2.8735	3.0176	4.0468	2.8733	3.2585	2.4266	3.2775
H2	1.0949		1.7698	1.7779	2.0936	2.7479	3.8019	2.8714	2.3270	3.4726	4.3745	3.1700	3.9851	2.7556	3.6882
H3	1.0887	1.7698		1.7698	2.0121	3.9656	5.0212	4.0091	3.8745	3.9655	5.0212	3.8753	4.0081	3.3174	3.9916
H4	1.0949	1.7779	1.7698		2.0935	3.4749	4.3760	3.9884	3.1729	2.7473	3.8018	2.3282	2.8680	2.7560	3.6880
O5	1.4129	2.0936	2.0121	2.0935		2.4621	3.3861	2.6607	2.8474	2.4622	3.3861	2.8481	2.6604	1.4322	1.9796
C6	3.0185	2.7479	3.9656	3.4749	2.4621		1.0910	1.0902	1.0911	2.5410	2.8095	2.7966	3.4835	1.5276	2.1349
H7	4.0473	3.8019	5.0212	4.3760	3.3861	1.0910		1.7676	1.7588	2.8089	2.6372	3.1577	3.8059	2.1598	2.4437
H8	3.2608	2.8714	4.0091	3.9884	2.6607	1.0902	1.7676		1.7703	3.4835	3.8060	3.7918	4.3079	2.1645	2.4893
H9	2.8735	2.3270	3.8745	3.1729	2.8474	1.0911	1.7588	1.7703		2.7972	3.1595	2.6101	3.7919	2.1856	3.0616
C10	3.0176	3.4726	3.9655	2.7473	2.4622	2.5410	2.8089	3.4835	2.7972		1.0910	1.0911	1.0902	1.5276	2.1349
H11	4.0468	4.3745	5.0212	3.8018	3.3861	2.8095	2.6372	3.8060	3.1595	1.0910		1.7588	1.7675	2.1598	2.4432
H12	2.8733	3.1700	3.8753	2.3282	2.8481	2.7966	3.1577	3.7918	2.6101	1.0911	1.7588		1.7704	2.1857	3.0616
H13	3.2585	3.9851	4.0081	2.8680	2.6604	3.4835	3.8059	4.3079	3.7919	1.0902	1.7675	1.7704		2.1645	2.4898
C14	2.4266	2.7556	3.3174	2.7560	1.4322	1.5276	2.1598	2.1645	2.1856	1.5276	2.1598	2.1857	2.1645		1.0920
H15	3.2775	3.6882	3.9916	3.6880	1.9796	2.1349	2.4437	2.4893	3.0616	2.1349	2.4432	3.0616	2.4898	1.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.062	H2	C1	H3	108.288
H2	C1	H4	108.556	H2	C1	O5	112.579
H3	C1	H4	108.289	H3	C1	O5	106.373
H4	C1	O5	112.576	O5	C14	C6	112.540
O5	C14	C10	112.546	O5	C14	H15	102.468
C6	C14	C10	112.550	C6	C14	H15	108.019
H7	C6	H8	108.266	H7	C6	H9	107.410
H7	C6	C14	110.016	H8	C6	H9	108.503
H8	C6	C14	110.441	H9	C6	C14	112.080
C10	C14	H15	108.021	H11	C10	H12	107.409
H11	C10	H13	108.260	H11	C10	C14	110.015
H12	C10	H13	108.508	H12	C10	C14	112.082
H13	C10	C14	110.441

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

using model chemistry: B3LYP/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	ESP
1	C	-0.097	0.054
2	H	0.058	0.022
3	H	0.112	0.075
4	H	0.058	0.022
5	O	-0.307	-0.457
6	C	-0.301	-0.480
7	H	0.093	0.107
8	H	0.104	0.125
9	H	0.086	0.128
10	C	-0.301	-0.481
11	H	0.093	0.107
12	H	0.086	0.128
13	H	0.104	0.125
14	C	0.123	0.532
15	H	0.090	-0.005

	x	y	z	Total
	-0.603	0.002	1.083	1.240
CHELPG
AIM
ESP	-0.582	0.002	1.131	1.272

	x	y	z
x	8.842	0.001	0.244
y	0.001	8.102	0.000
z	0.244	0.000	7.300

<r²>	134.821
(<r²>)^1/2	11.611

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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