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	hartrees
Energy at 0K	-233.370175
Energy at 298.15K	-233.381206
Nuclear repulsion energy	192.045174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3680	10.10
2	A	3051	3020	31.12
3	A	3047	3015	20.28
4	A	3040	3008	39.91
5	A	3033	3002	23.77
6	A	3001	2970	31.71
7	A	2967	2937	27.49
8	A	2961	2931	21.68
9	A	2958	2927	14.96
10	A	2880	2850	53.65
11	A	1465	1450	10.49
12	A	1455	1440	4.15
13	A	1446	1431	0.94
14	A	1441	1426	3.45
15	A	1435	1420	0.47
16	A	1378	1364	34.20
17	A	1364	1350	5.66
18	A	1348	1334	2.54
19	A	1339	1325	5.76
20	A	1318	1304	2.61
21	A	1272	1259	1.14
22	A	1208	1195	10.32
23	A	1157	1145	0.83
24	A	1124	1113	1.31
25	A	1089	1078	0.41
26	A	1046	1035	115.37
27	A	941	931	0.11
28	A	920	910	4.77
29	A	894	885	0.41
30	A	870	861	7.35
31	A	799	790	5.47
32	A	475	470	5.97
33	A	402	398	2.82
34	A	343	340	9.20
35	A	297	294	77.37
36	A	253	250	1.92
37	A	235	233	26.05
38	A	214	211	0.30
39	A	115	114	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.005	-0.350
C2	-0.781	-0.702	0.235
C3	1.727	-0.765	0.029
C4	0.528	1.469	0.106
O5	-2.021	-0.118	-0.153
H6	0.342	-0.009	-1.450
H7	1.684	-1.811	-0.319
H8	2.623	-0.300	-0.414
H9	1.869	-0.782	1.124
H10	-0.366	2.035	-0.205
H11	0.616	1.538	1.206
H12	1.402	1.980	-0.329
H13	-0.818	-1.743	-0.131
H14	-0.682	-0.751	1.342
H15	-2.069	0.750	0.280

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5392	1.5343	1.5348	2.4869	1.1065	2.1931	2.1900	2.1884	2.1949	2.1899	2.1907	2.1733	2.1742	2.7057
C2	1.5392		2.5176	2.5381	1.4241	2.1404	2.7596	3.4885	2.7965	2.8031	2.8130	3.5040	1.1042	1.1134	1.9409
C3	1.5343	2.5176		2.5365	3.8079	2.1623	1.1029	1.1020	1.1045	3.5041	2.8153	2.7877	2.7309	2.7440	4.0948
C4	1.5348	2.5381	2.5365		3.0136	2.1542	3.5035	2.7902	2.8106	1.1033	1.1053	1.1021	3.4904	2.8143	2.7001
O5	2.4869	1.4241	3.8079	3.0136		2.6985	4.0772	4.6547	4.1475	2.7162	3.3972	4.0187	2.0224	2.1047	0.9706
H6	1.1065	2.1404	2.1623	2.1542	2.6985		2.5155	2.5217	3.0908	2.4965	3.0860	2.5176	2.4683	3.0658	3.0633
H7	2.1931	2.7596	1.1029	3.5035	4.0772	2.5155		1.7817	1.7814	4.3602	3.8318	3.8019	2.5098	3.0792	4.5828
H8	2.1900	3.4885	1.1020	2.7902	4.6547	2.5217	1.7817		1.7790	3.7986	3.1667	2.5877	3.7417	3.7694	4.8573
H9	2.1884	2.7965	1.1045	2.8106	4.1475	3.0908	1.7814	1.7790		3.8339	2.6383	3.1558	3.1170	2.5602	4.3086
H10	2.1949	2.8031	3.5041	1.1033	2.7162	2.4965	4.3602	3.7986	3.8339		1.7893	1.7732	3.8060	3.2030	2.1879
H11	2.1899	2.8130	2.8153	1.1053	3.3972	3.0860	3.8318	3.1667	2.6383	1.7893		1.7798	3.8222	2.6352	2.9473
H12	2.1907	3.5040	2.7877	1.1021	4.0187	2.5176	3.8019	2.5877	3.1558	1.7732	1.7798		4.3393	3.8205	3.7324
H13	2.1733	1.1042	2.7309	3.4904	2.0224	2.4683	2.5098	3.7417	3.1170	3.8060	3.8222	4.3393		1.7815	2.8194
H14	2.1742	1.1134	2.7440	2.8143	2.1047	3.0658	3.0792	3.7694	2.5602	3.2030	2.6352	3.8205	1.7815		2.3034
H15	2.7057	1.9409	4.0948	2.7001	0.9706	3.0633	4.5828	4.8573	4.3086	2.1879	2.9473	3.7324	2.8194	2.3034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.065	C1	C2	H13	109.499
C1	C2	H14	109.040	C1	C3	H7	111.481
C1	C3	H8	111.283	C1	C3	H9	111.007
C1	C4	H10	111.563	C1	C4	H11	111.048
C1	C4	H12	111.306	C2	C1	C3	109.996
C2	C1	C4	111.312	C2	C1	H6	106.854
C2	O5	H15	106.754	C3	C1	C4	111.475
C3	C1	H6	108.847	C4	C1	H6	108.200
O5	C2	H13	105.545	O5	C2	H14	111.496
H7	C3	H8	107.808	H7	C3	H9	107.611
H8	C3	H9	107.463	H10	C4	H11	108.222
H10	C4	H12	107.031	H11	C4	H12	107.472
H13	C2	H14	106.897

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.012
2	C	-0.088
3	C	-0.419
4	C	-0.427
5	O	-0.397
6	H	0.094
7	H	0.125
8	H	0.125
9	H	0.123
10	H	0.118
11	H	0.121
12	H	0.129
13	H	0.115
14	H	0.088
15	H	0.280

	x	y	z	Total
	1.034	0.730	0.683	1.439
CHELPG
AIM
ESP

	x	y	z
x	8.003	-0.173	-0.021
y	-0.173	7.820	0.039
z	-0.021	0.039	6.708

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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