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	hartrees
Energy at 0K	-233.566146
Energy at 298.15K	-233.577123
Nuclear repulsion energy	190.290664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3659	12.27
2	A	3025	3009	49.46
3	A	3020	3004	50.39
4	A	3015	2999	48.47
5	A	3010	2994	13.52
6	A	3007	2991	34.57
7	A	2954	2939	38.36
8	A	2947	2932	36.92
9	A	2944	2929	16.83
10	A	2899	2883	51.41
11	A	1481	1473	14.89
12	A	1472	1465	5.86
13	A	1465	1457	2.11
14	A	1461	1453	2.15
15	A	1454	1446	1.29
16	A	1392	1384	16.72
17	A	1367	1360	15.84
18	A	1366	1359	4.24
19	A	1338	1331	2.08
20	A	1319	1312	5.90
21	A	1283	1276	0.89
22	A	1200	1194	13.55
23	A	1153	1146	1.52
24	A	1115	1109	4.84
25	A	1069	1063	10.47
26	A	991	985	116.78
27	A	937	932	1.93
28	A	913	909	6.78
29	A	898	893	3.60
30	A	875	870	4.83
31	A	781	777	6.15
32	A	468	466	4.62
33	A	408	406	1.37
34	A	345	344	1.31
35	A	276	275	97.05
36	A	246	245	30.76
37	A	235	233	8.71
38	A	213	212	0.05
39	A	117	116	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.005	-0.343
C2	-0.796	-0.683	0.261
C3	1.724	-0.805	0.015
C4	0.583	1.479	0.110
O5	-2.056	-0.111	-0.166
H6	0.327	-0.010	-1.442
H7	1.653	-1.847	-0.338
H8	2.621	-0.356	-0.444
H9	1.888	-0.830	1.108
H10	-0.293	2.081	-0.188
H11	0.692	1.550	1.207
H12	1.468	1.955	-0.344
H13	-0.841	-1.733	-0.068
H14	-0.727	-0.680	1.369
H15	-2.130	0.787	0.209

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5485	1.5489	1.5479	2.5183	1.1063	2.2063	2.1993	2.2039	2.2118	2.2018	2.1986	2.1843	2.1897	2.7549
C2	1.5485		2.5350	2.5687	1.4486	2.1478	2.7766	3.5036	2.8175	2.8449	2.8450	3.5284	1.1016	1.1101	1.9857
C3	1.5489	2.5350		2.5553	3.8479	2.1699	1.1031	1.1024	1.1047	3.5269	2.8340	2.7951	2.7298	2.8034	4.1745
C4	1.5479	2.5687	2.5553		3.0934	2.1658	3.5230	2.7977	2.8339	1.1034	1.1053	1.1026	3.5183	2.8227	2.8013
O5	2.5183	1.4486	3.8479	3.0934		2.7045	4.0985	4.6913	4.2063	2.8132	3.4927	4.0890	2.0287	2.1092	0.9762
H6	1.1063	2.1478	2.1699	2.1658	2.7045		2.5202	2.5255	3.0997	2.5156	3.0960	2.5239	2.4939	3.0761	3.0651
H7	2.2063	2.7766	1.1031	3.5230	4.0985	2.5202		1.7811	1.7834	4.3862	3.8539	3.8070	2.5111	3.1528	4.6417
H8	2.1993	3.5036	1.1024	2.7977	4.6913	2.5255	1.7811		1.7799	3.8069	3.1744	2.5845	3.7447	3.8210	4.9294
H9	2.2039	2.8175	1.1047	2.8339	4.2063	3.0997	1.7834	1.7799		3.8610	2.6652	3.1685	3.1057	2.6322	4.4229
H10	2.2118	2.8449	3.5269	1.1034	2.8132	2.5156	4.3862	3.8069	3.8610		1.7887	1.7723	3.8551	3.1999	2.2817
H11	2.2018	2.8450	2.8340	1.1053	3.4927	3.0960	3.8539	3.1744	2.6652	1.7887		1.7810	3.8414	2.6487	3.0889
H12	2.1986	3.5284	2.7951	1.1026	4.0890	2.5239	3.8070	2.5845	3.1685	1.7723	1.7810		4.3602	3.8341	3.8229
H13	2.1843	1.1016	2.7298	3.5183	2.0287	2.4939	2.5111	3.7447	3.1057	3.8551	3.8414	4.3602		1.7853	2.8438
H14	2.1897	1.1101	2.8034	2.8227	2.1092	3.0761	3.1528	3.8210	2.6322	3.1999	2.6487	3.8341	1.7853		2.3381
H15	2.7549	1.9857	4.1745	2.8013	0.9762	3.0651	4.6417	4.9294	4.4229	2.2817	3.0889	3.8229	2.8438	2.3381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.289	C1	C2	H13	109.872
C1	C2	H14	109.799	C1	C3	H7	111.491
C1	C3	H8	110.980	C1	C3	H9	111.210
C1	C4	H10	111.978	C1	C4	H11	111.068
C1	C4	H12	110.980	C2	C1	C3	109.856
C2	C1	C4	112.106	C2	C1	H6	106.815
C2	O5	H15	108.371	C3	C1	C4	111.206
C3	C1	H6	108.464	C4	C1	H6	108.219
O5	C2	H13	104.585	O5	C2	H14	110.343
H7	C3	H8	107.720	H7	C3	H9	107.760
H8	C3	H9	107.499	H10	C4	H11	108.154
H10	C4	H12	106.910	H11	C4	H12	107.543
H13	C2	H14	107.652

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: BLYP/6-31+G**

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	0.264
2	C	-0.186
3	C	-0.583
4	C	-0.570
5	O	-0.487
6	H	0.136
7	H	0.142
8	H	0.144
9	H	0.144
10	H	0.131
11	H	0.145
12	H	0.147
13	H	0.130
14	H	0.120
15	H	0.324

	x	y	z	Total
	1.453	0.809	0.801	1.846
CHELPG
AIM
ESP

	x	y	z
x	9.072	-0.174	0.027
y	-0.174	8.701	-0.065
z	0.027	-0.065	7.599

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)