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	hartrees
Energy at 0K	-232.038446
Energy at 298.15K	-232.049855
Nuclear repulsion energy	196.996906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	2992	37.20
2	A	3280	2962	62.10
3	A	3275	2957	19.78
4	A	3270	2953	89.29
5	A	3261	2944	47.04
6	A	3250	2934	30.97
7	A	3241	2926	3.26
8	A	3200	2889	35.54
9	A	3190	2881	20.29
10	A	3190	2880	16.78
11	A	1674	1512	14.58
12	A	1667	1505	4.27
13	A	1666	1504	1.59
14	A	1655	1494	9.46
15	A	1647	1487	0.60
16	A	1643	1484	1.61
17	A	1626	1468	0.48
18	A	1582	1428	11.77
19	A	1566	1414	14.71
20	A	1521	1373	7.50
21	A	1517	1370	9.09
22	A	1344	1214	45.05
23	A	1325	1196	109.20
24	A	1298	1172	7.90
25	A	1272	1148	3.77
26	A	1250	1129	24.90
27	A	1141	1030	64.16
28	A	1048	947	0.67
29	A	1026	926	0.00
30	A	976	882	11.99
31	A	823	743	12.80
32	A	591	533	3.92
33	A	439	396	16.48
34	A	398	359	1.83
35	A	308	278	1.92
36	A	272	246	0.01
37	A	263	238	1.82
38	A	183	165	4.97
39	A	61	55	5.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.766	-0.000	0.391
H2	1.656	-0.882	1.011
H3	2.752	-0.002	-0.046
H4	1.658	0.883	1.008
O5	0.853	-0.001	-0.704
C6	-1.022	-1.271	0.250
H7	-2.104	-1.333	0.253
H8	-0.632	-2.144	-0.258
H9	-0.690	-1.297	1.282
C10	-1.020	1.272	0.250
H11	-2.103	1.335	0.252
H12	-0.689	1.298	1.282
H13	-0.629	2.145	-0.258
C14	-0.569	0.000	-0.463
H15	-0.974	0.000	-1.465

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0832	1.0780	1.0832	1.4261	3.0672	4.0959	3.2819	2.9174	3.0665	4.0954	2.9170	3.2804	2.4862	3.3094
H2	1.0832		1.7585	1.7651	2.0884	2.8107	3.8624	2.9050	2.3983	3.5187	4.4295	3.2134	3.9992	2.8104	3.7177
H3	1.0780	1.7585		1.7585	2.0096	3.9921	5.0439	4.0106	3.9103	3.9921	5.0439	3.9107	4.0103	3.3463	3.9862
H4	1.0832	1.7651	1.7585		2.0883	3.5207	4.4310	4.0016	3.2160	2.8103	3.8623	2.3990	2.9027	2.8108	3.7175
O5	1.4261	2.0884	2.0096	2.0883		2.4569	3.3810	2.6454	2.8294	2.4570	3.3810	2.8298	2.6453	1.4415	1.9785
C6	3.0672	2.8107	3.9921	3.5207	2.4569		1.0844	1.0828	1.0843	2.5432	2.8216	2.7884	3.4758	1.5263	2.1353
H7	4.0959	3.8624	5.0439	4.4310	3.3810	1.0844		1.7569	1.7496	2.8213	2.6678	3.1594	3.8117	2.1554	2.4502
H8	3.2819	2.9050	4.0106	4.0016	2.6454	1.0828	1.7569		1.7587	3.4758	3.8118	3.7715	4.2892	2.1552	2.4845
H9	2.9174	2.3983	3.9103	3.2160	2.8294	1.0843	1.7496	1.7587		2.7886	3.1602	2.5951	3.7715	2.1779	3.0512
C10	3.0665	3.5187	3.9921	2.8103	2.4570	2.5432	2.8213	3.4758	2.7886		1.0844	1.0843	1.0829	1.5263	2.1353
H11	4.0954	4.4295	5.0439	3.8623	3.3810	2.8216	2.6678	3.8118	3.1602	1.0844		1.7496	1.7569	2.1554	2.4500
H12	2.9170	3.2134	3.9107	2.3990	2.8298	2.7884	3.1594	3.7715	2.5951	1.0843	1.7496		1.7588	2.1779	3.0512
H13	3.2804	3.9992	4.0103	2.9027	2.6453	3.4758	3.8117	4.2892	3.7715	1.0829	1.7569	1.7588		2.1553	2.4847
C14	2.4862	2.8104	3.3463	2.8108	1.4415	1.5263	2.1554	2.1552	2.1779	1.5263	2.1554	2.1779	2.1553		1.0807
H15	3.3094	3.7177	3.9862	3.7175	1.9785	2.1353	2.4502	2.4845	3.0512	2.1353	2.4500	3.0512	2.4847	1.0807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	120.222	H2	C1	H3	108.906
H2	C1	H4	109.130	H2	C1	O5	111.938
H3	C1	H4	108.906	H3	C1	O5	105.907
H4	C1	O5	111.935	O5	C14	C6	111.726
O5	C14	C10	111.732	O5	C14	H15	102.386
C6	C14	C10	112.845	C6	C14	H15	108.777
H7	C6	H8	108.327	H7	C6	H9	107.564
H7	C6	C14	110.153	H8	C6	H9	108.495
H8	C6	C14	110.229	H9	C6	C14	111.961
C10	C14	H15	108.778	H11	C10	H12	107.564
H11	C10	H13	108.323	H11	C10	C14	110.154
H12	C10	H13	108.498	H12	C10	C14	111.962
H13	C10	C14	110.229

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.112	0.313
2	H	0.140	-0.018
3	H	0.178	0.025
4	H	0.140	-0.018
5	O	-0.715	-0.698
6	C	-0.468	-0.294
7	H	0.154	0.047
8	H	0.175	0.084
9	H	0.149	0.070
10	C	-0.469	-0.294
11	H	0.154	0.047
12	H	0.149	0.070
13	H	0.175	0.084
14	C	0.168	0.625
15	H	0.183	-0.044

	x	y	z	Total
	-0.750	0.002	1.719	1.875
CHELPG	-0.722	0.002	1.753	1.896
AIM
ESP

	x	y	z
x	7.287	-0.000	0.222
y	-0.000	6.341	0.000
z	0.222	0.000	5.968

<r²>	136.049
(<r²>)^1/2	11.664

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

using model chemistry: HF/6-31G

States and conformations

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