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	hartrees
Energy at 0K	-233.758247
Energy at 298.15K	-233.769330
HF Energy	-233.758247
Nuclear repulsion energy	197.520096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2992	45.26
2	A	3106	2989	8.21
3	A	3104	2988	17.29
4	A	3099	2983	78.04
5	A	3091	2975	0.08
6	A	3041	2927	28.47
7	A	3041	2927	61.48
8	A	3037	2923	8.89
9	A	3029	2916	0.74
10	A	2993	2881	50.56
11	A	1514	1457	12.62
12	A	1510	1454	1.91
13	A	1501	1445	2.02
14	A	1498	1442	7.40
15	A	1486	1431	0.16
16	A	1483	1428	2.37
17	A	1471	1416	0.19
18	A	1415	1362	16.42
19	A	1398	1345	17.08
20	A	1396	1344	2.02
21	A	1368	1317	5.12
22	A	1228	1182	10.36
23	A	1188	1143	98.49
24	A	1178	1134	32.23
25	A	1174	1130	2.11
26	A	1135	1093	17.58
27	A	1056	1017	48.42
28	A	936	901	0.26
29	A	920	886	0.00
30	A	906	873	17.91
31	A	777	748	9.47
32	A	551	530	1.92
33	A	417	402	8.77
34	A	367	353	1.15
35	A	302	291	0.77
36	A	244	235	1.53
37	A	243	234	0.01
38	A	177	170	1.72
39	A	59	57	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.749	-0.000	0.399
H2	1.631	-0.888	1.027
H3	2.758	-0.001	-0.008
H4	1.632	0.889	1.025
O5	0.869	-0.000	-0.710
C6	-1.026	-1.273	0.244
H7	-2.115	-1.321	0.222
H8	-0.635	-2.157	-0.261
H9	-0.720	-1.308	1.290
C10	-1.025	1.273	0.244
H11	-2.114	1.322	0.222
H12	-0.719	1.308	1.290
H13	-0.634	2.157	-0.262
C14	-0.544	0.000	-0.453
H15	-0.960	0.000	-1.463

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0940	1.0888	1.0940	1.4159	3.0562	4.0872	3.2820	2.9322	3.0558	4.0869	2.9320	3.2812	2.4462	3.2871
H2	1.0940		1.7689	1.7779	2.0944	2.7961	3.8560	2.8990	2.4025	3.5127	4.4229	3.2278	4.0080	2.7768	3.7016
H3	1.0888	1.7689		1.7689	2.0158	3.9999	5.0544	4.0286	3.9360	4.0000	5.0545	3.9362	4.0287	3.3325	3.9930
H4	1.0940	1.7779	1.7689		2.0944	3.5140	4.4240	4.0095	3.2295	2.7960	3.8561	2.4031	2.8979	2.7772	3.7015
O5	1.4159	2.0944	2.0158	2.0944		2.4735	3.3938	2.6673	2.8698	2.4736	3.3939	2.8700	2.6673	1.4365	1.9778
C6	3.0562	2.7961	3.9999	3.5140	2.4735		1.0909	1.0904	1.0907	2.5457	2.8137	2.8015	3.4885	1.5287	2.1303
H7	4.0872	3.8560	5.0544	4.4240	3.3938	1.0909		1.7670	1.7573	2.8136	2.6423	3.1621	3.8105	2.1606	2.4330
H8	3.2820	2.8990	4.0286	4.0095	2.6673	1.0904	1.7670		1.7706	3.4885	3.8105	3.7972	4.3135	2.1671	2.4902
H9	2.9322	2.4025	3.9360	3.2295	2.8698	1.0907	1.7573	1.7706		2.8016	3.1624	2.6158	3.7972	2.1863	3.0577
C10	3.0558	3.5127	4.0000	2.7960	2.4736	2.5457	2.8136	3.4885	2.8016		1.0909	1.0907	1.0904	1.5287	2.1303
H11	4.0869	4.4229	5.0545	3.8561	3.3939	2.8137	2.6423	3.8105	3.1624	1.0909		1.7573	1.7670	2.1605	2.4329
H12	2.9320	3.2278	3.9362	2.4031	2.8700	2.8015	3.1621	3.7972	2.6158	1.0907	1.7573		1.7706	2.1864	3.0577
H13	3.2812	4.0080	4.0287	2.8979	2.6673	3.4885	3.8105	4.3135	3.7972	1.0904	1.7670	1.7706		2.1671	2.4903
C14	2.4462	2.7768	3.3325	2.7772	1.4365	1.5287	2.1606	2.1671	2.1863	1.5287	2.1605	2.1864	2.1671		1.0923
H15	3.2871	3.7016	3.9930	3.7015	1.9778	2.1303	2.4330	2.4902	3.0577	2.1303	2.4329	3.0577	2.4903	1.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	118.090	H2	C1	H3	108.271
H2	C1	H4	108.700	H2	C1	O5	112.484
H3	C1	H4	108.272	H3	C1	O5	106.451
H4	C1	O5	112.483	O5	C14	C6	113.026
O5	C14	C10	113.032	O5	C14	H15	102.045
C6	C14	C10	112.737	C6	C14	H15	107.566
H7	C6	H8	108.209	H7	C6	H9	107.316
H7	C6	C14	110.001	H8	C6	H9	108.551
H8	C6	C14	110.552	H9	C6	C14	112.080
C10	C14	H15	107.566	H11	C10	H12	107.316
H11	C10	H13	108.208	H11	C10	C14	109.999
H12	C10	H13	108.551	H12	C10	C14	112.081
H13	C10	C14	110.553

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.133
2	H	0.081
3	H	0.117
4	H	0.081
5	O	-0.340
6	C	-0.281
7	H	0.079
8	H	0.095
9	H	0.072
10	C	-0.281
11	H	0.079
12	H	0.073
13	H	0.095
14	C	0.199
15	H	0.064

	x	y	z	Total
	-0.636	0.001	1.116	1.285
CHELPG
AIM
ESP

	x	y	z
x	8.964	0.000	0.216
y	0.000	8.254	0.000
z	0.216	0.000	7.440

<r²>	134.881
(<r²>)^1/2	11.614

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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