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	hartrees
Energy at 0K	-233.021026
Energy at 298.15K
HF Energy	-233.673271
Nuclear repulsion energy	189.345566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	28.44
2	A'	3134	2998	32.03
3	A'	3067	2933	25.73
4	A'	3051	2919	27.26
5	A'	2987	2857	79.05
6	A'	2961	2833	46.04
7	A'	1519	1453	6.55
8	A'	1503	1438	5.90
9	A'	1500	1434	4.88
10	A'	1489	1424	0.57
11	A'	1485	1421	2.81
12	A'	1433	1371	16.59
13	A'	1424	1362	1.87
14	A'	1340	1282	2.58
15	A'	1247	1193	52.25
16	A'	1195	1143	143.59
17	A'	1140	1091	9.38
18	A'	1070	1023	4.64
19	A'	1004	960	23.89
20	A'	924	884	5.56
21	A'	448	428	0.55
22	A'	419	400	3.16
23	A'	200	191	1.34
24	A"	3124	2989	59.57
25	A"	3101	2966	0.67
26	A"	3033	2901	53.49
27	A"	2989	2859	60.49
28	A"	1509	1443	7.42
29	A"	1496	1431	8.46
30	A"	1321	1264	0.48
31	A"	1276	1221	1.86
32	A"	1196	1144	4.82
33	A"	1171	1120	0.07
34	A"	899	860	1.56
35	A"	748	716	1.41
36	A"	233	223	3.96
37	A"	204	195	0.18
38	A"	86	82	0.00
39	A"	14	13	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.647	0.000
O2	-1.268	-0.285	0.000
C3	0.000	0.322	0.000
C4	1.071	-0.748	0.000
C5	2.472	-0.151	0.000
H6	-3.250	0.094	0.000
H7	-2.280	1.289	0.889
H8	-2.280	1.289	-0.889
H9	0.108	0.967	0.885
H10	0.108	0.967	-0.885
H11	0.930	-1.382	-0.876
H12	0.930	-1.382	0.876
H13	2.637	0.471	0.881
H14	2.637	0.471	-0.881
H15	3.231	-0.933	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4006	2.3362	3.6605	4.8515	1.0880	1.0974	1.0974	2.5979	2.5979	3.9250	3.9250	5.0312	5.0312	5.7648
O2	1.4006		1.4058	2.3842	3.7424	2.0182	2.0719	2.0719	2.0601	2.0601	2.6082	2.6082	4.0738	4.0738	4.5450
C3	2.3362	1.4058		1.5135	2.5168	3.2583	2.6315	2.6315	1.1003	1.1003	2.1302	2.1302	2.7842	2.7842	3.4656
C4	3.6605	2.3842	1.5135		1.5229	4.4023	4.0209	4.0209	2.1563	2.1563	1.0913	1.0913	2.1713	2.1713	2.1677
C5	4.8515	3.7424	2.5168	1.5229		5.7275	5.0444	5.0444	2.7605	2.7605	2.1595	2.1595	1.0914	1.0914	1.0892
H6	1.0880	2.0182	3.2583	4.4023	5.7275		1.7779	1.7779	3.5811	3.5811	4.5189	4.5189	5.9647	5.9647	6.5617
H7	1.0974	2.0719	2.6315	4.0209	5.0444	1.7779		1.7787	2.4098	2.9924	4.5341	4.1762	4.9844	5.2896	6.0078
H8	1.0974	2.0719	2.6315	4.0209	5.0444	1.7779	1.7787		2.9924	2.4098	4.1762	4.5341	5.2896	4.9844	6.0078
H9	2.5979	2.0601	1.1003	2.1563	2.7605	3.5811	2.4098	2.9924		1.7695	3.0491	2.4891	2.5768	3.1240	3.7604
H10	2.5979	2.0601	1.1003	2.1563	2.7605	3.5811	2.9924	2.4098	1.7695		2.4891	3.0491	3.1240	2.5768	3.7604
H11	3.9250	2.6082	2.1302	1.0913	2.1595	4.5189	4.5341	4.1762	3.0491	2.4891		1.7528	3.0725	2.5199	2.5030
H12	3.9250	2.6082	2.1302	1.0913	2.1595	4.5189	4.1762	4.5341	2.4891	3.0491	1.7528		2.5199	3.0725	2.5030
H13	5.0312	4.0738	2.7842	2.1713	1.0914	5.9647	4.9844	5.2896	2.5768	3.1240	3.0725	2.5199		1.7629	1.7605
H14	5.0312	4.0738	2.7842	2.1713	1.0914	5.9647	5.2896	4.9844	3.1240	2.5768	2.5199	3.0725	1.7629		1.7605
H15	5.7648	4.5450	3.4656	2.1677	1.0892	6.5617	6.0078	6.0078	3.7604	3.7604	2.5030	2.5030	1.7605	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.706	O2	C1	H6	107.719
O2	C1	H7	111.503	O2	C1	H8	111.503
O2	C3	C4	109.455	O2	C3	H9	109.984
O2	C3	H10	109.984	C3	C4	C5	111.962
C3	C4	H11	108.641	C3	C4	H12	108.641
C4	C3	H9	110.171	C4	C3	H10	110.171
C4	C5	H13	111.241	C4	C5	H14	111.241
C4	C5	H15	111.085	C5	C4	H11	110.297
C5	C4	H12	110.297	H6	C1	H7	108.889
H6	C1	H8	108.889	H7	C1	H8	108.278
H9	C3	H10	107.050	H11	C4	H12	106.846
H13	C5	H14	107.736	H13	C5	H15	107.682
H14	C5	H15	107.682

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: wB97X-D/aug-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	-0.840
2	O	-0.557
3	C	-0.202
4	C	-0.294
5	C	-0.930
6	H	0.275
7	H	0.315
8	H	0.315
9	H	0.325
10	H	0.325
11	H	0.238
12	H	0.238
13	H	0.269
14	H	0.269
15	H	0.254

	x	y	z	Total
	0.284	1.058	0.000	1.095
CHELPG
AIM
ESP

	x	y	z
x	10.118	-0.417	0.000
y	-0.417	8.096	0.000
z	0.000	0.000	7.601

<r²>	179.860
(<r²>)^1/2	13.411

All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)