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	hartrees
Energy at 0K	-230.571578
Energy at 298.15K	-230.582267
Nuclear repulsion energy	186.674199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3227	46.09
2	A	3370	3118	4.42
3	A	3369	3117	7.10
4	A	3367	3116	0.76
5	A	3358	3107	4.91
6	A	3274	3029	8.03
7	A	3255	3011	3.11
8	A	3206	2966	4.64
9	A	3201	2961	4.10
10	A	3121	2888	25.28
11	A	1652	1528	5.64
12	A	1651	1527	2.63
13	A	1646	1523	1.85
14	A	1642	1519	0.22
15	A	1604	1484	0.53
16	A	1546	1430	13.91
17	A	1536	1421	1.64
18	A	1519	1406	0.51
19	A	1449	1341	2.96
20	A	1441	1334	5.43
21	A	1380	1277	11.58
22	A	1303	1206	5.15
23	A	1239	1146	5.55
24	A	1186	1097	0.75
25	A	1154	1067	0.76
26	A	1061	981	24.21
27	A	1014	938	1.48
28	A	990	916	2.41
29	A	958	886	1.99
30	A	932	863	6.01
31	A	818	757	5.48
32	A	466	431	6.20
33	A	426	394	15.21
34	A	355	328	47.69
35	A	345	319	1.75
36	A	251	232	0.20
37	A	218	202	0.54
38	A	208	192	0.02
39	A	96	89	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.470	0.003	-0.355
C2	-0.831	-0.679	0.280
C3	1.749	-0.837	0.013
C4	0.624	1.498	0.114
O5	-2.122	-0.104	-0.178
H6	0.347	-0.006	-1.463
H7	1.652	-1.878	-0.357
H8	2.654	-0.387	-0.444
H9	1.894	-0.868	1.112
H10	-0.263	2.098	-0.175
H11	0.743	1.554	1.216
H12	1.516	1.960	-0.355
H13	-0.859	-1.750	-0.039
H14	-0.730	-0.659	1.400
H15	-2.056	0.863	0.213

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.6000	1.5740	1.5739	2.5997	1.1149	2.2212	2.2206	2.2222	2.2265	2.2237	2.2190	2.2224	2.2265	2.7274
C2	1.6000		2.5986	2.6236	1.4853	2.2088	2.8293	3.5713	2.8552	2.8709	2.8875	3.5883	1.1175	1.1252	1.9704
C3	1.5740	2.5986		2.5931	3.9442	2.1986	1.1088	1.1089	1.1090	3.5631	2.8591	2.8304	2.7644	2.8463	4.1719
C4	1.5739	2.6236	2.5931		3.1923	2.1962	3.5593	2.8255	2.8643	1.1097	1.1091	1.1085	3.5736	2.8529	2.7558
O5	2.5997	1.4853	3.9442	3.1923		2.7852	4.1733	4.7915	4.2861	2.8816	3.5907	4.1861	2.0786	2.1760	1.0450
H6	1.1149	2.2088	2.1986	2.1962	2.7852		2.5356	2.5504	3.1250	2.5408	3.1244	2.5410	2.5545	3.1281	3.0555
H7	2.2212	2.8293	1.1088	3.5593	4.1733	2.5356		1.7981	1.7984	4.4162	3.8824	3.8399	2.5346	3.2006	4.6453
H8	2.2206	3.5713	1.1089	2.8255	4.7915	2.5504	1.7981		1.7974	3.8414	3.1899	2.6100	3.7902	3.8633	4.9167
H9	2.2222	2.8552	1.1090	2.8643	4.2861	3.1250	1.7984	1.7974		3.8867	2.6838	3.2084	3.1117	2.6476	4.4048
H10	2.2265	2.8709	3.5631	1.1097	2.8816	2.5408	4.4162	3.8414	3.8867		1.8003	1.7932	3.8961	3.2096	2.2112
H11	2.2237	2.8875	2.8591	1.1091	3.5907	3.1244	3.8824	3.1899	2.6838	1.8003		1.7971	3.8800	2.6644	3.0516
H12	2.2190	3.5883	2.8304	1.1085	4.1861	2.5410	3.8399	2.6100	3.2084	1.7932	1.7971		4.4165	3.8709	3.7791
H13	2.2224	1.1175	2.7644	3.5736	2.0786	2.5545	2.5346	3.7902	3.1117	3.8961	3.8800	4.4165		1.8106	2.8845
H14	2.2265	1.1252	2.8463	2.8529	2.1760	3.1281	3.2006	3.8633	2.6476	3.2096	2.6644	3.8709	1.8106		2.3419
H15	2.7274	1.9704	4.1719	2.7558	1.0450	3.0555	4.6453	4.9167	4.4048	2.2112	3.0516	3.7791	2.8845	2.3419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.784	C1	C2	H13	108.433
C1	C2	H14	108.314	C1	C3	H7	110.584
C1	C3	H8	110.533	C1	C3	H9	110.648
C1	C4	H10	110.949	C1	C4	H11	110.761
C1	C4	H12	110.426	C2	C1	C3	109.917
C2	C1	C4	111.506	C2	C1	H6	107.552
C2	O5	H15	100.853	C3	C1	C4	110.928
C3	C1	H6	108.498	C4	C1	H6	108.319
O5	C2	H13	105.119	O5	C2	H14	112.203
H7	C3	H8	108.350	H7	C3	H9	108.372
H8	C3	H9	108.272	H10	C4	H11	108.459
H10	C4	H12	107.882	H11	C4	H12	108.264
H13	C2	H14	107.673

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

using model chemistry: BLYP/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	-0.052
2	C	-0.058
3	C	-0.213
4	C	-0.216
5	O	-0.222
6	H	0.068
7	H	0.071
8	H	0.071
9	H	0.069
10	H	0.064
11	H	0.068
12	H	0.073
13	H	0.071
14	H	0.055
15	H	0.153

	x	y	z	Total
	0.938	0.651	0.610	1.295
CHELPG
AIM
ESP

	x	y	z
x	4.282	-0.253	0.048
y	-0.253	4.155	0.102
z	0.048	0.102	3.271

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/STO-3G

States and conformations

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