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	hartrees
Energy at 0K	-233.599889
Energy at 298.15K	-233.610908
HF Energy	-233.599889
Nuclear repulsion energy	196.866962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3021	52.50
2	A	3063	3018	20.96
3	A	3061	3017	7.78
4	A	3056	3012	93.72
5	A	3048	3004	0.03
6	A	2996	2953	16.46
7	A	2988	2945	12.70
8	A	2986	2943	85.12
9	A	2977	2934	7.68
10	A	2934	2891	60.66
11	A	1487	1466	9.47
12	A	1482	1461	7.24
13	A	1472	1451	1.09
14	A	1471	1450	5.10
15	A	1458	1437	0.07
16	A	1453	1432	2.63
17	A	1442	1421	0.33
18	A	1387	1368	17.50
19	A	1369	1350	2.11
20	A	1368	1348	15.79
21	A	1334	1314	6.17
22	A	1200	1183	2.50
23	A	1156	1140	7.11
24	A	1148	1132	1.14
25	A	1146	1129	111.35
26	A	1110	1094	19.44
27	A	1020	1006	64.25
28	A	918	904	0.43
29	A	901	888	0.06
30	A	880	867	18.46
31	A	756	745	11.25
32	A	542	534	1.74
33	A	412	406	9.16
34	A	366	360	1.01
35	A	305	301	0.73
36	A	247	243	1.73
37	A	244	241	0.04
38	A	176	174	2.01
39	A	51	50	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.000	0.413
H2	1.580	-0.894	1.040
H3	2.744	-0.001	0.031
H4	1.581	0.895	1.039
O5	0.873	-0.000	-0.730
C6	-1.012	-1.271	0.248
H7	-2.107	-1.317	0.250
H8	-0.630	-2.161	-0.262
H9	-0.680	-1.296	1.292
C10	-1.011	1.271	0.248
H11	-2.106	1.318	0.250
H12	-0.679	1.297	1.292
H13	-0.629	2.162	-0.262
C14	-0.544	0.000	-0.468
H15	-0.969	0.000	-1.479

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1009	1.0938	1.1009	1.4211	3.0162	4.0491	3.2624	2.8649	3.0159	4.0489	2.8646	3.2617	2.4282	3.2869
H2	1.1009		1.7804	1.7886	2.1050	2.7365	3.7946	2.8616	2.3095	3.4686	4.3711	3.1573	3.9891	2.7545	3.6941
H3	1.0938	1.7804		1.7804	2.0190	3.9703	5.0307	4.0169	3.8718	3.9704	5.0308	3.8720	4.0169	3.3256	4.0082
H4	1.1009	1.7886	1.7804		2.1050	3.4698	4.3721	3.9904	3.1588	2.7364	3.7947	2.3100	2.8606	2.7548	3.6941
O5	1.4211	2.1050	2.0190	2.1050		2.4747	3.4023	2.6738	2.8603	2.4748	3.4023	2.8604	2.6738	1.4418	1.9892
C6	3.0162	2.7365	3.9703	3.4698	2.4747		1.0962	1.0951	1.0960	2.5422	2.8104	2.7917	3.4913	1.5317	2.1449
H7	4.0491	3.7946	5.0307	4.3721	3.4023	1.0962		1.7771	1.7673	2.8103	2.6341	3.1549	3.8138	2.1658	2.4533
H8	3.2624	2.8616	4.0169	3.9904	2.6738	1.0951	1.7771		1.7797	3.4913	3.8138	3.7919	4.3230	2.1729	2.5036
H9	2.8649	2.3095	3.8718	3.1588	2.8603	1.0960	1.7673	1.7797		2.7918	3.1552	2.5933	3.7919	2.1902	3.0734
C10	3.0159	3.4686	3.9704	2.7364	2.4748	2.5422	2.8103	3.4913	2.7918		1.0962	1.0960	1.0951	1.5317	2.1449
H11	4.0489	4.3711	5.0308	3.7947	3.4023	2.8104	2.6341	3.8138	3.1552	1.0962		1.7673	1.7771	2.1658	2.4532
H12	2.8646	3.1573	3.8720	2.3100	2.8604	2.7917	3.1549	3.7919	2.5933	1.0960	1.7673		1.7797	2.1902	3.0734
H13	3.2617	3.9891	4.0169	2.8606	2.6738	3.4913	3.8138	4.3230	3.7919	1.0951	1.7771	1.7797		2.1729	2.5037
C14	2.4282	2.7545	3.3256	2.7548	1.4418	1.5317	2.1658	2.1729	2.1902	1.5317	2.1658	2.1902	2.1729		1.0971
H15	3.2869	3.6941	4.0082	3.6941	1.9892	2.1449	2.4533	2.5036	3.0734	2.1449	2.4532	3.0734	2.5037	1.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.026	H2	C1	H3	108.433
H2	C1	H4	108.648	H2	C1	O5	112.543
H3	C1	H4	108.434	H3	C1	O5	106.071
H4	C1	O5	112.541	O5	C14	C6	112.632
O5	C14	C10	112.635	O5	C14	H15	102.312
C6	C14	C10	112.167	C6	C14	H15	108.221
H7	C6	H8	108.380	H7	C6	H9	107.448
H7	C6	C14	109.898	H8	C6	H9	108.627
H8	C6	C14	110.522	H9	C6	C14	111.852
C10	C14	H15	108.221	H11	C10	H12	107.448
H11	C10	H13	108.380	H11	C10	C14	109.897
H12	C10	H13	108.627	H12	C10	C14	111.852
H13	C10	C14	110.524

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

using model chemistry: B97D3/TZVP

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	-0.181
2	H	0.092
3	H	0.126
4	H	0.092
5	O	-0.268
6	C	-0.376
7	H	0.109
8	H	0.126
9	H	0.108
10	C	-0.376
11	H	0.109
12	H	0.108
13	H	0.126
14	C	0.090
15	H	0.115

	x	y	z	Total
	-0.676	0.001	1.199	1.376
CHELPG
AIM
ESP

	x	y	z
x	8.942	0.000	0.224
y	0.000	8.226	0.000
z	0.224	0.000	7.428

<r²>	135.208
(<r²>)^1/2	11.628

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

using model chemistry: B97D3/TZVP

States and conformations

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