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	hartrees
Energy at 0K	-230.727775
Energy at 298.15K	-230.738646
Nuclear repulsion energy	188.580164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3296	37.74
2	A	3479	3105	2.31
3	A	3478	3103	4.81
4	A	3477	3102	0.20
5	A	3468	3095	3.19
6	A	3388	3024	6.08
7	A	3367	3004	2.08
8	A	3309	2953	3.10
9	A	3304	2949	2.67
10	A	3247	2898	18.56
11	A	1696	1514	6.19
12	A	1695	1512	2.96
13	A	1689	1507	2.02
14	A	1686	1504	0.35
15	A	1654	1476	0.52
16	A	1592	1421	15.87
17	A	1584	1413	1.80
18	A	1569	1400	0.72
19	A	1508	1346	2.30
20	A	1492	1331	4.31
21	A	1427	1273	10.93
22	A	1347	1202	5.19
23	A	1284	1146	4.68
24	A	1233	1100	0.55
25	A	1199	1070	0.44
26	A	1129	1008	23.62
27	A	1052	939	0.79
28	A	1022	912	2.78
29	A	1005	897	1.88
30	A	964	860	5.33
31	A	858	765	5.38
32	A	484	432	5.18
33	A	436	389	12.44
34	A	362	323	28.39
35	A	354	316	32.04
36	A	262	234	0.13
37	A	228	203	0.89
38	A	215	192	0.04
39	A	98	87	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.003	-0.353
C2	-0.820	-0.677	0.274
C3	1.732	-0.825	0.014
C4	0.612	1.484	0.114
O5	-2.095	-0.104	-0.173
H6	0.342	-0.006	-1.453
H7	1.639	-1.860	-0.352
H8	2.630	-0.377	-0.439
H9	1.874	-0.855	1.105
H10	-0.264	2.083	-0.182
H11	0.719	1.539	1.208
H12	1.503	1.941	-0.343
H13	-0.846	-1.739	-0.043
H14	-0.723	-0.659	1.386
H15	-2.036	0.851	0.204

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5812	1.5601	1.5605	2.5654	1.1065	2.2033	2.2023	2.2035	2.2098	2.2053	2.2004	2.2006	2.2056	2.6962
C2	1.5812		2.5704	2.5978	1.4669	2.1872	2.8003	3.5359	2.8254	2.8521	2.8551	3.5545	1.1092	1.1157	1.9533
C3	1.5601	2.5704		2.5691	3.8989	2.1809	1.1008	1.1008	1.1010	3.5330	2.8366	2.7991	2.7359	2.8171	4.1287
C4	1.5605	2.5978	2.5691		3.1516	2.1787	3.5290	2.8001	2.8369	1.1014	1.1012	1.1005	3.5416	2.8277	2.7245
O5	2.5654	1.4669	3.8989	3.1516		2.7537	4.1300	4.7398	4.2367	2.8523	3.5390	4.1422	2.0618	2.1497	1.0279
H6	1.1065	2.1872	2.1809	2.1787	2.7537		2.5166	2.5299	3.1004	2.5186	3.0999	2.5243	2.5308	3.1010	3.0216
H7	2.2033	2.8003	1.1008	3.5290	4.1300	2.5166		1.7853	1.7854	4.3812	3.8514	3.8034	2.5072	3.1682	4.6002
H8	2.2023	3.5359	1.1008	2.8001	4.7398	2.5299	1.7853		1.7844	3.8065	3.1681	2.5792	3.7541	3.8272	4.8672
H9	2.2035	2.8254	1.1010	2.8369	4.2367	3.1004	1.7854	1.7844		3.8547	2.6603	3.1705	3.0819	2.6191	4.3603
H10	2.2098	2.8521	3.5330	1.1014	2.8523	2.5186	4.3812	3.8065	3.8547		1.7873	1.7799	3.8690	3.1922	2.1929
H11	2.2053	2.8551	2.8366	1.1012	3.5390	3.0999	3.8514	3.1681	2.6603	1.7873		1.7840	3.8421	2.6350	3.0122
H12	2.2004	3.5545	2.7991	1.1005	4.1422	2.5243	3.8034	2.5792	3.1705	1.7799	1.7840		4.3767	3.8348	3.7437
H13	2.2006	1.1092	2.7359	3.5416	2.0618	2.5308	2.5072	3.7541	3.0819	3.8690	3.8421	4.3767		1.7947	2.8610
H14	2.2056	1.1157	2.8171	2.8277	2.1497	3.1010	3.1682	3.8272	2.6191	3.1922	2.6350	3.8348	1.7947		2.3245
H15	2.6962	1.9533	4.1287	2.7245	1.0279	3.0216	4.6002	4.8672	4.3603	2.1929	3.0122	3.7437	2.8610	2.3245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.571	C1	C2	H13	108.479
C1	C2	H14	108.501	C1	C3	H7	110.608
C1	C3	H8	110.530	C1	C3	H9	110.608
C1	C4	H10	111.057	C1	C4	H11	110.716
C1	C4	H12	110.369	C2	C1	C3	109.818
C2	C1	C4	111.554	C2	C1	H6	107.622
C2	O5	H15	101.608	C3	C1	C4	110.830
C3	C1	H6	108.551	C4	C1	H6	108.354
O5	C2	H13	105.483	O5	C2	H14	111.969
H7	C3	H8	108.374	H7	C3	H9	108.364
H8	C3	H9	108.276	H10	C4	H11	108.478
H10	C4	H12	107.874	H11	C4	H12	108.246
H13	C2	H14	107.534

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

using model chemistry: B3LYP/STO-3G

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	-0.053
2	C	-0.053
3	C	-0.219
4	C	-0.223
5	O	-0.244
6	H	0.071
7	H	0.073
8	H	0.073
9	H	0.070
10	H	0.067
11	H	0.070
12	H	0.075
13	H	0.073
14	H	0.057
15	H	0.162

	x	y	z	Total
	1.038	0.679	0.645	1.398
CHELPG
AIM
ESP

	x	y	z
x	4.042	-0.242	0.046
y	-0.242	4.018	0.098
z	0.046	0.098	3.196

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/STO-3G

States and conformations

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